remove PES
This commit is contained in:
jean paul nshuti
parent
733a5d4172
commit
464dca1bbb
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@ -1,82 +0,0 @@
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module d3h_umb_stretch_lib
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use accuracy_constants, only: dp,idp
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implicit none
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private
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public eval_surface, init_surface,eval_matrix
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real(dp), dimension(:), allocatable :: p
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contains
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subroutine eval_surface(e, w, u, x1)
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use ctrans_mod, only: ctrans
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use diabmodel, only: diab
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use dim_parameter, only: ndiab
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implicit none
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real(dp), dimension(:, :), intent(out) :: w, u
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real(dp), dimension(:), intent(out) :: e
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real(dp), dimension(:), intent(in) :: x1
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real(dp), dimension(size(x1, 1)) :: s, t
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real(dp), allocatable, dimension(:, :) :: Mat
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!coordinate transformation if needed
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call ctrans(x1, s, t)
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block
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! lapack variables
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integer(kind=idp), parameter :: lwork = 1000
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real(kind=dp) work(lwork)
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integer(kind=idp) info
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!evaluate model
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call diab(w, 1, x1, s, t, p, size(p, 1))
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allocate (Mat, source=w)
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call dsyev('V', 'U', ndiab, Mat, ndiab, e, work, lwork, info)
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u(:, :) = Mat(:, :)
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deallocate (Mat)
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end block
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end subroutine eval_surface
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subroutine eval_matrix(w,x1)
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use ctrans_mod, only: ctrans
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use diabmodel, only: diab
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implicit none
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real(dp), dimension(:, :), intent(out) :: w
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real(dp), dimension(:), intent(in) :: x1
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real(dp), dimension(size(x1, 1)) :: s, t
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!coordinate transformation if needed
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call ctrans(x1, s, t)
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call diab(w, 1, x1, s, t, p, size(p, 1))
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end subroutine eval_matrix
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subroutine init_surface()
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use dim_parameter, only: ndiab, nstat, ntot, nci ,qn
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use parameterkeys, only: parameterkey_read
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use fileread_mod, only: get_datfile, internalize_datfile
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use io_parameters, only: llen
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use accuracy_constants, only: dp
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implicit none
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character(len=llen), allocatable, dimension(:) :: infile
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qn = 9
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ndiab = 4
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nstat = 4
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nci = 4
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ntot = ndiab + nstat + nci
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block
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character(len=:),allocatable :: datnam
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integer :: linenum
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datnam = 'planar+pyramidal.par.save'
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! datnam = 'umbstr.par.save'
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call internalize_datfile(datnam, infile, linenum, llen)
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end block
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!read parameters from file
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block
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real(dp), dimension(:), allocatable :: p_spread
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integer,dimension(:),allocatable :: p_act
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integer :: npar
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real(dp), parameter :: facspread = 1.0_dp, gspread = 1.0_dp
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call parameterkey_read(infile, size(infile, 1), p, p_act, p_spread, npar, gspread, facspread)
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end block
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end subroutine init_surface
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end module d3h_umb_stretch_lib
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@ -1,530 +0,0 @@
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!Start of Element: EV 3
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!Start of Element: A2V 18
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!Start of Element: A1V 33
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!Start of Element: EWZ 48
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!Start of Element: A1EWZ 60
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!Start of Element: A2EQWZ 72
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!Start of Element: A2A1Q 78
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module keys_mod
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implicit none
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contains
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subroutine init_keys
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use io_parameters, only: key
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key(1,1) = 'NEXITEN:'
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key(2,1) = 'PEXITEN:'
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key(3,1) = 'AEXITEN:'
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key(4,1) = 'SEXITEN:'
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key(1,2) = 'NTMC_CH:'
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key(2,2) = 'PTMC_CH:'
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key(3,2) = 'ATMC_CH:'
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key(4,2) = 'STMC_CH:'
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key(1,3) = 'NEVA1:'
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key(2,3) = 'PEVA1:'
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key(3,3) = 'AEVA1:'
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key(4,3) = 'SEVA1:'
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key(1,4) = 'NEVU:'
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key(2,4) = 'PEVU:'
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key(3,4) = 'AEVU:'
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key(4,4) = 'SEVU:'
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key(1,5) = 'NEVE1:'
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key(2,5) = 'PEVE1:'
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key(3,5) = 'AEVE1:'
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key(4,5) = 'SEVE1:'
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key(1,6) = 'NEVE2:'
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key(2,6) = 'PEVE2:'
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key(3,6) = 'AEVE2:'
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key(4,6) = 'SEVE2:'
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key(1,7) = 'NEVA1U:'
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key(2,7) = 'PEVA1U:'
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key(3,7) = 'AEVA1U:'
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key(4,7) = 'SEVA1U:'
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key(1,8) = 'NEVA1E1:'
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key(2,8) = 'PEVA1E1:'
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key(3,8) = 'AEVA1E1:'
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key(4,8) = 'SEVA1E1:'
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key(1,9) = 'NEVA1E2:'
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key(2,9) = 'PEVA1E2:'
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key(3,9) = 'AEVA1E2:'
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key(4,9) = 'SEVA1E2:'
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key(1,10) = 'NEVUE1:'
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key(2,10) = 'PEVUE1:'
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key(3,10) = 'AEVUE1:'
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key(4,10) = 'SEVUE1:'
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key(1,11) = 'NEVUE2:'
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key(2,11) = 'PEVUE2:'
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key(3,11) = 'AEVUE2:'
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key(4,11) = 'SEVUE2:'
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key(1,12) = 'NEVE1E2:'
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key(2,12) = 'PEVE1E2:'
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key(3,12) = 'AEVE1E2:'
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key(4,12) = 'SEVE1E2:'
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key(1,13) = 'NEVA1UE1:'
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key(2,13) = 'PEVA1UE1:'
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key(3,13) = 'AEVA1UE1:'
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key(4,13) = 'SEVA1UE1:'
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key(1,14) = 'NEVA1UE2:'
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key(2,14) = 'PEVA1UE2:'
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key(3,14) = 'AEVA1UE2:'
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key(4,14) = 'SEVA1UE2:'
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key(1,15) = 'NEVA1E1E2:'
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key(2,15) = 'PEVA1E1E2:'
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key(3,15) = 'AEVA1E1E2:'
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key(4,15) = 'SEVA1E1E2:'
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key(1,16) = 'NEVUE1E2:'
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key(2,16) = 'PEVUE1E2:'
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key(3,16) = 'AEVUE1E2:'
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key(4,16) = 'SEVUE1E2:'
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key(1,17) = 'NEVA1UE1E2:'
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key(2,17) = 'PEVA1UE1E2:'
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key(3,17) = 'AEVA1UE1E2:'
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key(4,17) = 'SEVA1UE1E2:'
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key(1,18) = 'NA2VA1:'
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key(2,18) = 'PA2VA1:'
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key(3,18) = 'AA2VA1:'
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key(4,18) = 'SA2VA1:'
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key(1,19) = 'NA2VU:'
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key(2,19) = 'PA2VU:'
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key(3,19) = 'AA2VU:'
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key(4,19) = 'SA2VU:'
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key(1,20) = 'NA2VE1:'
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key(2,20) = 'PA2VE1:'
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key(3,20) = 'AA2VE1:'
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key(4,20) = 'SA2VE1:'
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key(1,21) = 'NA2VE2:'
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key(2,21) = 'PA2VE2:'
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key(3,21) = 'AA2VE2:'
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key(4,21) = 'SA2VE2:'
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key(1,22) = 'NA2VA1U:'
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key(2,22) = 'PA2VA1U:'
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key(3,22) = 'AA2VA1U:'
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key(4,22) = 'SA2VA1U:'
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key(1,23) = 'NA2VA1E1:'
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key(2,23) = 'PA2VA1E1:'
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key(3,23) = 'AA2VA1E1:'
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key(4,23) = 'SA2VA1E1:'
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key(1,24) = 'NA2VA1E2:'
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key(2,24) = 'PA2VA1E2:'
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key(3,24) = 'AA2VA1E2:'
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key(4,24) = 'SA2VA1E2:'
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key(1,25) = 'NA2VUE1:'
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key(2,25) = 'PA2VUE1:'
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key(3,25) = 'AA2VUE1:'
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key(4,25) = 'SA2VUE1:'
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key(1,26) = 'NA2VUE2:'
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key(2,26) = 'PA2VUE2:'
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key(3,26) = 'AA2VUE2:'
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key(4,26) = 'SA2VUE2:'
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key(1,27) = 'NA2VE1E2:'
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key(2,27) = 'PA2VE1E2:'
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key(3,27) = 'AA2VE1E2:'
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key(4,27) = 'SA2VE1E2:'
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key(1,28) = 'NA2VA1UE1:'
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key(2,28) = 'PA2VA1UE1:'
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key(3,28) = 'AA2VA1UE1:'
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key(4,28) = 'SA2VA1UE1:'
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key(1,29) = 'NA2VA1UE2:'
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key(2,29) = 'PA2VA1UE2:'
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key(3,29) = 'AA2VA1UE2:'
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key(4,29) = 'SA2VA1UE2:'
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key(1,30) = 'NA2VA1E1E2:'
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key(2,30) = 'PA2VA1E1E2:'
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key(3,30) = 'AA2VA1E1E2:'
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key(4,30) = 'SA2VA1E1E2:'
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key(1,31) = 'NA2VUE1E2:'
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key(2,31) = 'PA2VUE1E2:'
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key(3,31) = 'AA2VUE1E2:'
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key(4,31) = 'SA2VUE1E2:'
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key(1,32) = 'NA2VA1UE1E2:'
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key(2,32) = 'PA2VA1UE1E2:'
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key(3,32) = 'AA2VA1UE1E2:'
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key(4,32) = 'SA2VA1UE1E2:'
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key(1,33) = 'NA1VA1:'
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key(2,33) = 'PA1VA1:'
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key(3,33) = 'AA1VA1:'
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key(4,33) = 'SA1VA1:'
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key(1,34) = 'NA1VU:'
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key(2,34) = 'PA1VU:'
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key(3,34) = 'AA1VU:'
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key(4,34) = 'SA1VU:'
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key(1,35) = 'NA1VE1:'
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key(2,35) = 'PA1VE1:'
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key(3,35) = 'AA1VE1:'
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key(4,35) = 'SA1VE1:'
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key(1,36) = 'NA1VE2:'
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key(2,36) = 'PA1VE2:'
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key(3,36) = 'AA1VE2:'
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key(4,36) = 'SA1VE2:'
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key(1,37) = 'NA1VA1U:'
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key(2,37) = 'PA1VA1U:'
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key(3,37) = 'AA1VA1U:'
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key(4,37) = 'SA1VA1U:'
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key(1,38) = 'NA1VA1E1:'
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key(2,38) = 'PA1VA1E1:'
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key(3,38) = 'AA1VA1E1:'
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key(4,38) = 'SA1VA1E1:'
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key(1,39) = 'NA1VA1E2:'
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key(2,39) = 'PA1VA1E2:'
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key(3,39) = 'AA1VA1E2:'
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key(4,39) = 'SA1VA1E2:'
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key(1,40) = 'NA1VUE1:'
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key(2,40) = 'PA1VUE1:'
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key(3,40) = 'AA1VUE1:'
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key(4,40) = 'SA1VUE1:'
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key(1,41) = 'NA1VUE2:'
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key(2,41) = 'PA1VUE2:'
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key(3,41) = 'AA1VUE2:'
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key(4,41) = 'SA1VUE2:'
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key(1,42) = 'NA1VE1E2:'
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key(2,42) = 'PA1VE1E2:'
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key(3,42) = 'AA1VE1E2:'
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key(4,42) = 'SA1VE1E2:'
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key(1,43) = 'NA1VA1UE1:'
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key(2,43) = 'PA1VA1UE1:'
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key(3,43) = 'AA1VA1UE1:'
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key(4,43) = 'SA1VA1UE1:'
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key(1,44) = 'NA1VA1UE2:'
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key(2,44) = 'PA1VA1UE2:'
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key(3,44) = 'AA1VA1UE2:'
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key(4,44) = 'SA1VA1UE2:'
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key(1,45) = 'NA1VA1E1E2:'
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key(2,45) = 'PA1VA1E1E2:'
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key(3,45) = 'AA1VA1E1E2:'
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key(4,45) = 'SA1VA1E1E2:'
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key(1,46) = 'NA1VUE1E2:'
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key(2,46) = 'PA1VUE1E2:'
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key(3,46) = 'AA1VUE1E2:'
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key(4,46) = 'SA1VUE1E2:'
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key(1,47) = 'NA1VA1UE1E2:'
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key(2,47) = 'PA1VA1UE1E2:'
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key(3,47) = 'AA1VA1UE1E2:'
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key(4,47) = 'SA1VA1UE1E2:'
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key(1,48) = 'NEWZE1:'
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key(2,48) = 'PEWZE1:'
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key(3,48) = 'AEWZE1:'
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key(4,48) = 'SEWZE1:'
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key(1,49) = 'NEWZE2:'
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key(2,49) = 'PEWZE2:'
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key(3,49) = 'AEWZE2:'
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key(4,49) = 'SEWZE2:'
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key(1,50) = 'NEWZE1A1:'
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key(2,50) = 'PEWZE1A1:'
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key(3,50) = 'AEWZE1A1:'
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key(4,50) = 'SEWZE1A1:'
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key(1,51) = 'NEWZE2A1:'
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key(2,51) = 'PEWZE2A1:'
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key(3,51) = 'AEWZE2A1:'
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key(4,51) = 'SEWZE2A1:'
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key(1,52) = 'NEWZE1U:'
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key(2,52) = 'PEWZE1U:'
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key(3,52) = 'AEWZE1U:'
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key(4,52) = 'SEWZE1U:'
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key(1,53) = 'NEWZE2U:'
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key(2,53) = 'PEWZE2U:'
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key(3,53) = 'AEWZE2U:'
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key(4,53) = 'SEWZE2U:'
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key(1,54) = 'NEWZE1A1U:'
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key(2,54) = 'PEWZE1A1U:'
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key(3,54) = 'AEWZE1A1U:'
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key(4,54) = 'SEWZE1A1U:'
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key(1,55) = 'NEWZE2A1U:'
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key(2,55) = 'PEWZE2A1U:'
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key(3,55) = 'AEWZE2A1U:'
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key(4,55) = 'SEWZE2A1U:'
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key(1,56) = 'NEWZE1E2:'
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key(2,56) = 'PEWZE1E2:'
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key(3,56) = 'AEWZE1E2:'
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key(4,56) = 'SEWZE1E2:'
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key(1,57) = 'NEWZE1E2A1:'
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key(2,57) = 'PEWZE1E2A1:'
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key(3,57) = 'AEWZE1E2A1:'
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key(4,57) = 'SEWZE1E2A1:'
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key(1,58) = 'NEWZE1E2U:'
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key(2,58) = 'PEWZE1E2U:'
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key(3,58) = 'AEWZE1E2U:'
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key(4,58) = 'SEWZE1E2U:'
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key(1,59) = 'NEWZE1E2A1U:'
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key(2,59) = 'PEWZE1E2A1U:'
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key(3,59) = 'AEWZE1E2A1U:'
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key(4,59) = 'SEWZE1E2A1U:'
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key(1,60) = 'NA1EWZE1:'
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key(2,60) = 'PA1EWZE1:'
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key(3,60) = 'AA1EWZE1:'
|
||||
key(4,60) = 'SA1EWZE1:'
|
||||
|
||||
|
||||
key(1,61) = 'NA1EWZE2:'
|
||||
key(2,61) = 'PA1EWZE2:'
|
||||
key(3,61) = 'AA1EWZE2:'
|
||||
key(4,61) = 'SA1EWZE2:'
|
||||
|
||||
|
||||
key(1,62) = 'NA1EWZE1A1:'
|
||||
key(2,62) = 'PA1EWZE1A1:'
|
||||
key(3,62) = 'AA1EWZE1A1:'
|
||||
key(4,62) = 'SA1EWZE1A1:'
|
||||
|
||||
|
||||
key(1,63) = 'NA1EWZE2A1:'
|
||||
key(2,63) = 'PA1EWZE2A1:'
|
||||
key(3,63) = 'AA1EWZE2A1:'
|
||||
key(4,63) = 'SA1EWZE2A1:'
|
||||
|
||||
|
||||
key(1,64) = 'NA1EWZE1U:'
|
||||
key(2,64) = 'PA1EWZE1U:'
|
||||
key(3,64) = 'AA1EWZE1U:'
|
||||
key(4,64) = 'SA1EWZE1U:'
|
||||
|
||||
|
||||
key(1,65) = 'NA1EWZE2U:'
|
||||
key(2,65) = 'PA1EWZE2U:'
|
||||
key(3,65) = 'AA1EWZE2U:'
|
||||
key(4,65) = 'SA1EWZE2U:'
|
||||
|
||||
|
||||
key(1,66) = 'NA1EWZE1A1U:'
|
||||
key(2,66) = 'PA1EWZE1A1U:'
|
||||
key(3,66) = 'AA1EWZE1A1U:'
|
||||
key(4,66) = 'SA1EWZE1A1U:'
|
||||
|
||||
|
||||
key(1,67) = 'NA1EWZE2A1U:'
|
||||
key(2,67) = 'PA1EWZE2A1U:'
|
||||
key(3,67) = 'AA1EWZE2A1U:'
|
||||
key(4,67) = 'SA1EWZE2A1U:'
|
||||
|
||||
|
||||
key(1,68) = 'NA1EWZE1E2:'
|
||||
key(2,68) = 'PA1EWZE1E2:'
|
||||
key(3,68) = 'AA1EWZE1E2:'
|
||||
key(4,68) = 'SA1EWZE1E2:'
|
||||
|
||||
|
||||
key(1,69) = 'NA1EWZE1E2A1:'
|
||||
key(2,69) = 'PA1EWZE1E2A1:'
|
||||
key(3,69) = 'AA1EWZE1E2A1:'
|
||||
key(4,69) = 'SA1EWZE1E2A1:'
|
||||
|
||||
|
||||
key(1,70) = 'NA1EWZE1E2U:'
|
||||
key(2,70) = 'PA1EWZE1E2U:'
|
||||
key(3,70) = 'AA1EWZE1E2U:'
|
||||
key(4,70) = 'SA1EWZE1E2U:'
|
||||
|
||||
|
||||
key(1,71) = 'NA1EWZE1E2A1U:'
|
||||
key(2,71) = 'PA1EWZE1E2A1U:'
|
||||
key(3,71) = 'AA1EWZE1E2A1U:'
|
||||
key(4,71) = 'SA1EWZE1E2A1U:'
|
||||
|
||||
|
||||
key(1,72) = 'NA2EQWZE1U:'
|
||||
key(2,72) = 'PA2EQWZE1U:'
|
||||
key(3,72) = 'AA2EQWZE1U:'
|
||||
key(4,72) = 'SA2EQWZE1U:'
|
||||
|
||||
|
||||
key(1,73) = 'NA2EQWZE2U:'
|
||||
key(2,73) = 'PA2EQWZE2U:'
|
||||
key(3,73) = 'AA2EQWZE2U:'
|
||||
key(4,73) = 'SA2EQWZE2U:'
|
||||
|
||||
|
||||
key(1,74) = 'NA2EQWZE1UA1:'
|
||||
key(2,74) = 'PA2EQWZE1UA1:'
|
||||
key(3,74) = 'AA2EQWZE1UA1:'
|
||||
key(4,74) = 'SA2EQWZE1UA1:'
|
||||
|
||||
|
||||
key(1,75) = 'NA2EQWZE2UA1:'
|
||||
key(2,75) = 'PA2EQWZE2UA1:'
|
||||
key(3,75) = 'AA2EQWZE2UA1:'
|
||||
key(4,75) = 'SA2EQWZE2UA1:'
|
||||
|
||||
|
||||
key(1,76) = 'NA2EQWZE1E2U:'
|
||||
key(2,76) = 'PA2EQWZE1E2U:'
|
||||
key(3,76) = 'AA2EQWZE1E2U:'
|
||||
key(4,76) = 'SA2EQWZE1E2U:'
|
||||
|
||||
|
||||
key(1,77) = 'NA2EQWZE1E2UA1:'
|
||||
key(2,77) = 'PA2EQWZE1E2UA1:'
|
||||
key(3,77) = 'AA2EQWZE1E2UA1:'
|
||||
key(4,77) = 'SA2EQWZE1E2UA1:'
|
||||
|
||||
|
||||
key(1,78) = 'NA2A1QU:'
|
||||
key(2,78) = 'PA2A1QU:'
|
||||
key(3,78) = 'AA2A1QU:'
|
||||
key(4,78) = 'SA2A1QU:'
|
||||
|
||||
|
||||
key(1,79) = 'NA2A1QUA1:'
|
||||
key(2,79) = 'PA2A1QUA1:'
|
||||
key(3,79) = 'AA2A1QUA1:'
|
||||
key(4,79) = 'SA2A1QUA1:'
|
||||
|
||||
|
||||
key(1,80) = 'NA2A1QUE1:'
|
||||
key(2,80) = 'PA2A1QUE1:'
|
||||
key(3,80) = 'AA2A1QUE1:'
|
||||
key(4,80) = 'SA2A1QUE1:'
|
||||
|
||||
|
||||
key(1,81) = 'NA2A1QUE2:'
|
||||
key(2,81) = 'PA2A1QUE2:'
|
||||
key(3,81) = 'AA2A1QUE2:'
|
||||
key(4,81) = 'SA2A1QUE2:'
|
||||
|
||||
|
||||
key(1,82) = 'NA2A1QUA1E1:'
|
||||
key(2,82) = 'PA2A1QUA1E1:'
|
||||
key(3,82) = 'AA2A1QUA1E1:'
|
||||
key(4,82) = 'SA2A1QUA1E1:'
|
||||
|
||||
|
||||
key(1,83) = 'NA2A1QUA1E2:'
|
||||
key(2,83) = 'PA2A1QUA1E2:'
|
||||
key(3,83) = 'AA2A1QUA1E2:'
|
||||
key(4,83) = 'SA2A1QUA1E2:'
|
||||
|
||||
|
||||
key(1,84) = 'NA2A1QUE1E2:'
|
||||
key(2,84) = 'PA2A1QUE1E2:'
|
||||
key(3,84) = 'AA2A1QUE1E2:'
|
||||
key(4,84) = 'SA2A1QUE1E2:'
|
||||
|
||||
|
||||
key(1,85) = 'NA2A1QUA1E1E2:'
|
||||
key(2,85) = 'PA2A1QUA1E1E2:'
|
||||
key(3,85) = 'AA2A1QUA1E1E2:'
|
||||
key(4,85) = 'SA2A1QUA1E1E2:'
|
||||
|
||||
key(1,86) = 'NCORECORE:'
|
||||
key(2,86) = 'PCORECORE:'
|
||||
key(3,86) = 'ACORECORE:'
|
||||
key(4,86) = 'SCORECORE:'
|
||||
|
||||
|
||||
end subroutine init_keys
|
||||
end module
|
||||
|
|
@ -1,671 +0,0 @@
|
|||
!%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
|
||||
! % SUBROUTINE CTRANS(...)
|
||||
! %
|
||||
! % M. Vossel 21.03.2023
|
||||
! %
|
||||
! % Routine to transform symmetryinput coordinates to symmetrized
|
||||
! % coordinates. Distances Are discribet by Morse coordinates or
|
||||
! % TMC depending on Set Parameters in the Genetic Input.
|
||||
! %
|
||||
! % input variables
|
||||
! % q:
|
||||
! % q(1): H1x
|
||||
! % q(2): y
|
||||
! % q(3): z
|
||||
! % q(4): H2x
|
||||
! % q(5): y
|
||||
! % q(6): z
|
||||
! % q(7): H3x
|
||||
! % q(8): y
|
||||
! % q(9): z
|
||||
!
|
||||
!
|
||||
!
|
||||
! % Internal variables:
|
||||
! % t: primitive coordinates (double[qn])
|
||||
! % t(1):
|
||||
! % t(2):
|
||||
! % t(3):
|
||||
! % t(4):
|
||||
! % t(5):
|
||||
! % t(6):
|
||||
! % t(7):
|
||||
! % t(8):
|
||||
! % t(9):
|
||||
! % t: dummy (double[qn])
|
||||
! % p: parameter vector
|
||||
! % npar: length of parameter vector
|
||||
! %
|
||||
! % Output variables
|
||||
! % s: symmetrized coordinates (double[qn])
|
||||
! % s(1): CH-symetric streatch
|
||||
! % s(2): CH-asymetric streatch-ex
|
||||
! % s(3): CH-asymetric streatch-ey
|
||||
! % s(4): CH-bend-ex
|
||||
! % s(5): CH-bend-ey
|
||||
! % s(6): CH-umbrella
|
||||
! % s(7): CH-umbrella**2
|
||||
!%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
|
||||
module ctrans_pes_mod
|
||||
use accuracy_constants, only: dp, idp
|
||||
implicit none
|
||||
! precalculate pi, 2*pi and angle to radian conversion
|
||||
real(dp), parameter :: pi = 4.0_dp*datan(1.0_dp)
|
||||
real(dp), parameter :: pi2 = 2.0_dp*pi
|
||||
real(dp), parameter :: ang2rad = pi/180.0_dp
|
||||
! precalculate roots
|
||||
real(dp), parameter:: sq2 = 1.0_dp/dsqrt(2.0_dp)
|
||||
real(dp), parameter:: sq3 = 1.0_dp/dsqrt(3.0_dp)
|
||||
real(dp), parameter:: sq6 = 1.0_dp/dsqrt(6.0_dp)
|
||||
! change distances for equilibrium
|
||||
real(dp), parameter :: dchequi = 1.02289024_dp
|
||||
|
||||
contains
|
||||
subroutine ctrans_pes(q, s, t, invariants)
|
||||
use dim_parameter, only: qn
|
||||
integer(idp) k !running indices
|
||||
real(dp), intent(in) :: q(qn) !given coordinates
|
||||
real(dp), intent(out) :: s(qn) !output coordinates symmetry adapted and scaled
|
||||
real(dp), intent(out) :: t(qn) !output coordinates symmetry adapted but not scaled
|
||||
! ANN Variables
|
||||
real(dp), optional, intent(out) :: invariants(:)
|
||||
! kartesian coordianates copy from MeF+ so substitute c by n and removed f
|
||||
real(dp) ch1(3), ch2(3), ch3(3), c_atom(3)
|
||||
real(dp) nh1(3), nh2(3), nh3(3)
|
||||
real(dp) zaxis(3), xaxis(3), yaxis(3)
|
||||
real(dp) ph1(3), ph2(3), ph3(3)
|
||||
! primitive coordinates
|
||||
real(dp) dch1, dch2, dch3 !nh-distances
|
||||
real(dp) umb !Umbrella Angle from xy-plane
|
||||
|
||||
! Symmetry coordinates
|
||||
real(dp) aR !a1-modes H-Dist.,
|
||||
real(dp) exR, exAng !ex components H-Dist., H-Ang.
|
||||
real(dp) eyR, eyAng !ey components H-Dist., H-Ang.
|
||||
! debugging
|
||||
logical, parameter :: dbg = .false.
|
||||
|
||||
! initialize coordinate vectors
|
||||
s = 0.0_dp
|
||||
t = 0.0_dp
|
||||
|
||||
! write kartesian coords for readability
|
||||
c_atom = 0.0_dp
|
||||
do k = 1, 3
|
||||
ch1(k) = q(k)
|
||||
ch2(k) = q(k + 3)
|
||||
ch3(k) = q(k + 6)
|
||||
end do
|
||||
|
||||
! construct z-axis
|
||||
nh1 = normalized(ch1)
|
||||
nh2 = normalized(ch2)
|
||||
nh3 = normalized(ch3)
|
||||
zaxis = create_plane(nh1, nh2, nh3)
|
||||
|
||||
! calculate bonding distance
|
||||
dch1 = norm(ch1)
|
||||
dch2 = norm(ch2)
|
||||
dch3 = norm(ch3)
|
||||
|
||||
! construct symmertic and antisymmetric strech
|
||||
aR = symmetrize(dch1 - dchequi, dch2 - dchequi, dch3 - dchequi, 'a')
|
||||
exR = symmetrize(dch1, dch2, dch3, 'x')
|
||||
eyR = symmetrize(dch1, dch2, dch3, 'y')
|
||||
|
||||
! construc x-axis and y axis
|
||||
ph1 = normalized(project_point_into_plane(nh1, zaxis, c_atom))
|
||||
xaxis = normalized(ph1)
|
||||
yaxis = xproduct(zaxis, xaxis) ! right hand side koordinates
|
||||
|
||||
! project H atoms into C plane
|
||||
ph2 = normalized(project_point_into_plane(nh2, zaxis, c_atom))
|
||||
ph3 = normalized(project_point_into_plane(nh3, zaxis, c_atom))
|
||||
|
||||
call construct_HBend(exAng, eyAng, ph1, ph2, ph3, xaxis, yaxis)
|
||||
umb = construct_umbrella(nh1, nh2, nh3, zaxis)
|
||||
|
||||
! set symmetry coordinates and even powers of umbrella
|
||||
s(1) = dch1-dchequi!aR
|
||||
s(2) = dch2-dchequi!exR
|
||||
s(3) = dch3-dchequi!eyR
|
||||
s(4) = exAng
|
||||
s(5) = eyAng
|
||||
s(6) = umb
|
||||
s(7) = umb**2
|
||||
s(8) = 0
|
||||
s(9) = 0
|
||||
! pairwise distances as second coordinate set
|
||||
t = 0._dp
|
||||
call pair_distance(q, t(1:6))
|
||||
call Hplane_pairdistances(ph1,ph2,ph3,t(7:9))
|
||||
|
||||
if (dbg) write (6, '("sym coords s=",9f16.8)') s(1:qn)
|
||||
if (dbg) write (6, '("sym coords t=",9f16.8)') t(1:qn)
|
||||
if (present(invariants)) then
|
||||
call get_invariants(s, invariants)
|
||||
end if
|
||||
end subroutine ctrans_pes
|
||||
|
||||
subroutine pair_distance(q, r)
|
||||
real(dp), intent(in) :: q(9)
|
||||
real(dp), intent(out) :: r(6)
|
||||
real(dp) :: atom(3, 4)
|
||||
integer :: n, k, count
|
||||
|
||||
!atom order: H1 H2 H3 N
|
||||
atom(:, 1:3) = reshape(q, [3, 3])
|
||||
atom(:, 4) = (/0.0_dp, 0.0_dp, 0.0_dp/)
|
||||
|
||||
! distance order 12 13 14 23 24 34
|
||||
count = 0
|
||||
do n = 1, size(atom, 2)
|
||||
do k = n + 1, size(atom, 2)
|
||||
count = count + 1
|
||||
r(count) = sqrt(sum((atom(:, k) - atom(:, n))**2))
|
||||
end do
|
||||
end do
|
||||
end subroutine pair_distance
|
||||
|
||||
subroutine Hplane_pairdistances(ph1,ph2,ph3, r)
|
||||
real(dp), intent(in),dimension(3) :: ph1,ph2,ph3
|
||||
real(dp), intent(out) :: r(3)
|
||||
real(dp) :: x(3)
|
||||
x = ph1-ph2
|
||||
r(1) = norm(x)
|
||||
x = ph2-ph3
|
||||
r(2) = norm(x)
|
||||
x = ph3-ph1
|
||||
r(3) = norm(x)
|
||||
end subroutine Hplane_pairdistances
|
||||
|
||||
function morse_and_symmetrize(x,p,pst) result(s)
|
||||
real(dp), intent(in),dimension(3) :: x
|
||||
real(dp), intent(in),dimension(11) :: p
|
||||
integer, intent(in),dimension(2) :: pst
|
||||
integer :: k
|
||||
real(dp), dimension(3) :: s
|
||||
real(dp), dimension(3) :: t
|
||||
|
||||
! Morse transform
|
||||
do k=1,3
|
||||
t(k) = morse_transform(x(k), p, pst)
|
||||
end do
|
||||
s(1) = symmetrize(t(1), t(2), t(3), 'a')
|
||||
s(2) = symmetrize(t(1), t(2), t(3), 'x')
|
||||
s(3) = symmetrize(t(1), t(2), t(3), 'y')
|
||||
end function morse_and_symmetrize
|
||||
|
||||
subroutine get_invariants(s, inv_out)
|
||||
use dim_parameter, only: qn
|
||||
use select_monom_mod, only: v_e_monom, v_ee_monom
|
||||
real(dp), intent(in) :: s(qn)
|
||||
real(dp), intent(out) :: inv_out(:)
|
||||
! real(dp), parameter :: ck = 1.0_dp, dk = 1.0_dp/ck ! scaling for higher order invariants
|
||||
real(dp) inv(24)
|
||||
integer, parameter :: inv_order(12) = & ! the order in which the invariants are selected
|
||||
& [1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12]
|
||||
real(dp) Rch, umb, xR, yR, xAng, yAng
|
||||
! for readability
|
||||
Rch = s(1)
|
||||
xR = s(2)
|
||||
yR = s(3)
|
||||
xAng = s(4)
|
||||
yAng = s(5)
|
||||
umb = s(6)**2
|
||||
! invarianten
|
||||
! a moden
|
||||
inv(1) = Rch
|
||||
inv(2) = umb
|
||||
! invariante e pairs
|
||||
inv(3) = v_e_monom(xR, yR, 1)
|
||||
inv(4) = v_e_monom(xAng, yAng, 1)
|
||||
! third order e pairs
|
||||
inv(5) = v_e_monom(xR, yR, 2)
|
||||
inv(6) = v_e_monom(xAng, yAng, 2)
|
||||
! invariant ee coupling
|
||||
inv(7) = v_ee_monom(xR, yR, xAng, yAng, 1)
|
||||
! mode combinations
|
||||
inv(8) = Rch*umb
|
||||
|
||||
inv(9) = Rch*v_e_monom(xR, yR, 1)
|
||||
inv(10) = umb*v_e_monom(xR, yR, 1)
|
||||
|
||||
inv(11) = Rch*v_e_monom(xAng, yAng, 1)
|
||||
inv(12) = umb*v_e_monom(xAng, yAng, 1)
|
||||
|
||||
! damp coordinates because of second order and higher invariants
|
||||
inv(3) = sign(sqrt(abs(inv(3))), inv(3))
|
||||
inv(4) = sign(sqrt(abs(inv(4))), inv(4))
|
||||
inv(5) = sign((abs(inv(5))**(1./3.)), inv(5))
|
||||
inv(6) = sign((abs(inv(6))**(1./3.)), inv(6))
|
||||
inv(7) = sign((abs(inv(7))**(1./3.)), inv(7))
|
||||
inv(8) = sign(sqrt(abs(inv(8))), inv(8))
|
||||
inv(9) = sign((abs(inv(9))**(1./3.)), inv(9))
|
||||
inv(10) = sign((abs(inv(10))**(1./3.)), inv(10))
|
||||
inv(11) = sign((abs(inv(11))**(1./3.)), inv(11))
|
||||
inv(12) = sign((abs(inv(12))**(1./3.)), inv(12))
|
||||
|
||||
inv_out(:) = inv(inv_order(1:size(inv_out, 1)))
|
||||
|
||||
end subroutine get_invariants
|
||||
|
||||
!%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
|
||||
! % real part of spherical harmonics
|
||||
!%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
|
||||
! Ylm shifted to 0 for theta=0
|
||||
real(dp) function ylm(theta, phi, l, m)
|
||||
implicit none
|
||||
real(dp) theta, phi
|
||||
integer(idp) l, m
|
||||
ylm = plm2(dcos(theta), l, m)*cos(m*phi) - plm2(1.0_dp, l, m)
|
||||
end function ylm
|
||||
!----------------------------------------------------------
|
||||
real(dp) function plm2(x, l, n)
|
||||
implicit none
|
||||
real(dp) x
|
||||
integer(idp) l, m, n
|
||||
|
||||
real(dp) pmm, p_mp1m, pllm
|
||||
integer(idp) ll
|
||||
|
||||
! negative m und bereich von x abfangen
|
||||
if ((l .lt. 0)&
|
||||
&.or. (abs(n) .gt. abs(l))&
|
||||
&.or. (abs(x) .gt. 1.)) then
|
||||
write (6, '(''bad arguments in legendre'')')
|
||||
stop
|
||||
end if
|
||||
|
||||
! fix sign of m to compute the positiv m
|
||||
m = abs(n)
|
||||
|
||||
pmm = (-1)**m*dsqrt(fac(2*m))*1./((2**m)*fac(m))& !compute P(m,m) not P(l,l)
|
||||
&*(dsqrt(1.-x**2))**m
|
||||
|
||||
if (l .eq. m) then
|
||||
plm2 = pmm !P(l,m)=P(m,m)
|
||||
else
|
||||
p_mp1m = x*dsqrt(dble(2*m + 1))*pmm !compute P(m+1,m)
|
||||
if (l .eq. m + 1) then
|
||||
plm2 = p_mp1m !P(l,m)=P(m+1,m)
|
||||
else
|
||||
do ll = m + 2, l
|
||||
pllm = x*(2*l - 1)/dsqrt(dble(l**2 - m**2))*p_mp1m& ! compute P(m+2,m) up to P(l,m) recursively
|
||||
&- dsqrt(dble((l - 1)**2 - m**2))&
|
||||
&/dsqrt(dble(l**2 - m**2))*pmm
|
||||
! schreibe m+2 und m+1 jeweils fuer die naechste iteration
|
||||
pmm = p_mp1m !P(m,m) = P(m+1,m)
|
||||
p_mp1m = pllm !P(m+1,m) = P(m+2,m)
|
||||
end do
|
||||
plm2 = pllm !P(l,m)=P(m+k,m), k element N
|
||||
end if
|
||||
end if
|
||||
|
||||
! sets the phase of -m term right (ignored to gurantee Ylm=(Yl-m)* for JT terms
|
||||
! if(n.lt.0) then
|
||||
! plm2 = (-1)**m * plm2 !* fac(l-m)/fac(l+m)
|
||||
! endif
|
||||
|
||||
end function
|
||||
!----------------------------------------------------------------------------------------------------
|
||||
real(dp) function fac(i)
|
||||
integer(idp) i
|
||||
select case (i)
|
||||
case (0)
|
||||
fac = 1.0_dp
|
||||
case (1)
|
||||
fac = 1.0_dp
|
||||
case (2)
|
||||
fac = 2.0_dp
|
||||
case (3)
|
||||
fac = 6.0_dp
|
||||
case (4)
|
||||
fac = 24.0_dp
|
||||
case (5)
|
||||
fac = 120.0_dp
|
||||
case (6)
|
||||
fac = 720.0_dp
|
||||
case (7)
|
||||
fac = 5040.0_dp
|
||||
case (8)
|
||||
fac = 40320.0_dp
|
||||
case (9)
|
||||
fac = 362880.0_dp
|
||||
case (10)
|
||||
fac = 3628800.0_dp
|
||||
case (11)
|
||||
fac = 39916800.0_dp
|
||||
case (12)
|
||||
fac = 479001600.0_dp
|
||||
case default
|
||||
write (*, *) 'ERROR: no case for given faculty, Max is 12!'
|
||||
stop
|
||||
end select
|
||||
end function fac
|
||||
|
||||
! Does the simplest morse transform possible
|
||||
! one skaling factor + shift
|
||||
function morse_transform(x, p, pst) result(t)
|
||||
real(dp), intent(in) :: x
|
||||
real(dp), intent(in) :: p(11)
|
||||
integer, intent(in) :: pst(2)
|
||||
real(dp) :: t
|
||||
if (pst(2) == 11) then
|
||||
t = 1.0_dp - exp(-abs(p(2))*(x - p(1)))
|
||||
else
|
||||
error stop 'in morse_transform key required or wrong number of parameters'
|
||||
end if
|
||||
end function morse_transform
|
||||
|
||||
!%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
|
||||
! % FUNCTION F(...) ! MAIK DEPRICATING OVER THE TOP MORSE FUNCTION FOR MYSELF
|
||||
! %
|
||||
! % Returns exponent of tunable Morse coordinate
|
||||
! % exponent is polynomial * gaussian (skewed)
|
||||
! % ilabel = 1 or 2 selects the parameters a and sfac to be used
|
||||
! %
|
||||
! % Background: better representation of the prefector in the
|
||||
! % exponend of the morse function.
|
||||
! % Formular: f(r) = lest no3 paper
|
||||
! %
|
||||
! % Variables:
|
||||
! % x: distance of atoms (double)
|
||||
! % p: parameter vector (double[20])
|
||||
! % ii: 1 for CCl and 2 for CCH (int)
|
||||
!%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
|
||||
pure function f(x, p, ii)
|
||||
integer(idp), intent(in) :: ii !1 for CCL and 2 for CCH
|
||||
real(dp), intent(in) :: x !coordinate
|
||||
real(dp), intent(in) :: p(11) !parameter-vector
|
||||
|
||||
integer(idp) i !running index
|
||||
|
||||
real(dp) r !equilibrium distance
|
||||
real(dp) gaus !gaus part of f
|
||||
real(dp) poly !polynom part of f
|
||||
real(dp) skew !tanh part of f
|
||||
|
||||
real(dp) f !prefactor of exponent and returned value
|
||||
|
||||
integer(idp) npoly(2) !order of polynom
|
||||
|
||||
! Maximum polynom order
|
||||
npoly(1) = 5
|
||||
npoly(2) = 5
|
||||
|
||||
! p(1): position of equilibrium
|
||||
! p(2): constant of exponent
|
||||
! p(3): constant for skewing the gaussian
|
||||
! p(4): tuning for skewing the gaussian
|
||||
! p(5): Gaussian exponent
|
||||
! p(6): Shift of Gaussian maximum
|
||||
! p(7)...: polynomial coefficients
|
||||
! p(8+n)...: coefficients of Morse Power series
|
||||
|
||||
! 1-exp{[p(2)+exp{-p(5)[x-p(6)]^2}[Taylor{p(7+n)}(x-p(6))]][x-p(1)]}
|
||||
|
||||
! Tunable Morse function
|
||||
! Power series in Tunable Morse coordinates of order m
|
||||
! exponent is polynomial of order npoly * gaussian + switching function
|
||||
|
||||
! set r r-r_e
|
||||
r = x
|
||||
r = r - p(1)
|
||||
|
||||
! set up skewing function:
|
||||
skew = 0.5_dp*p(3)*(dtanh(dabs(p(4))*(r - p(6))) + 1.0_dp)
|
||||
|
||||
! set up gaussian function:
|
||||
gaus = dexp(-dabs(p(5))*(r - p(6))**2)
|
||||
|
||||
! set up power series:
|
||||
poly = 0.0_dp
|
||||
do i = 0, npoly(ii) - 1
|
||||
poly = poly + p(7 + i)*(r - p(6))**i
|
||||
end do
|
||||
! set up full exponent function:
|
||||
f = dabs(p(2)) + skew + gaus*poly
|
||||
|
||||
end function
|
||||
!----------------------------------------------------------------------------------------------------
|
||||
pure function xproduct(a, b) result(axb)
|
||||
real(dp), intent(in) :: a(3), b(3)
|
||||
real(dp) :: axb(3) !crossproduct a x b
|
||||
axb(1) = a(2)*b(3) - a(3)*b(2)
|
||||
axb(2) = a(3)*b(1) - a(1)*b(3)
|
||||
axb(3) = a(1)*b(2) - a(2)*b(1)
|
||||
end function xproduct
|
||||
|
||||
pure function normalized(v) result(r)
|
||||
real(dp), intent(in) :: v(:)
|
||||
real(dp) :: r(size(v))
|
||||
r = v/norm(v)
|
||||
end function normalized
|
||||
|
||||
pure function norm(v) result(n)
|
||||
real(dp), intent(in) :: v(:)
|
||||
real(dp) n
|
||||
n = dsqrt(sum(v(:)**2))
|
||||
end function norm
|
||||
|
||||
!%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
|
||||
! % FUNCTION Project_Point_Into_Plane(x,n,r0) result(p)
|
||||
! % return the to n orthogonal part of a vector x-r0
|
||||
! % p: projected point in plane
|
||||
! % x: point being projected
|
||||
! % n: normalvector of plane
|
||||
! % r0: Point in plane
|
||||
!%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
|
||||
pure function project_point_into_plane(x, n, r0) result(p)
|
||||
real(dp), intent(in) :: x(:), n(:), r0(:)
|
||||
real(dp) :: p(size(x)), xs(size(x))
|
||||
xs = x - r0
|
||||
p = xs - plane_to_point(x, n, r0)
|
||||
end function project_point_into_plane
|
||||
|
||||
!%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
|
||||
! % Function Plane_To_Point(x,n,r0) result(p)
|
||||
! % p: part of n in x
|
||||
! % x: point being projected
|
||||
! % n: normalvector of plane
|
||||
! % r0: Point in plane
|
||||
!%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
|
||||
pure function plane_to_point(x, n, r0) result(p)
|
||||
real(dp), intent(in) :: x(:), n(:), r0(:)
|
||||
real(dp) p(size(x)), xs(size(x)), nn(size(n))
|
||||
nn = normalized(n)
|
||||
xs = x - r0
|
||||
p = dot_product(nn, xs)*nn
|
||||
end function plane_to_point
|
||||
|
||||
subroutine check_coordinates(q)
|
||||
! check for faulty kartesain coordinates
|
||||
real(dp), intent(in) :: q(:)
|
||||
integer(idp) :: i
|
||||
if (all(abs(q) <= epsilon(0.0_dp))) then
|
||||
stop 'Error (ctrans): all kartesian coordinates are<=1d-8'
|
||||
end if
|
||||
do i = 1, 9, 3
|
||||
if (all(abs(q(i:i + 2)) <= epsilon(0.0_dp))) then
|
||||
write (*, *) q
|
||||
stop 'Error(ctrans):kartesian coordinates zero for one atom'
|
||||
end if
|
||||
end do
|
||||
end subroutine
|
||||
|
||||
pure function rotor_a_to_z(a, z) result(r)
|
||||
real(dp), intent(in) :: a(3), z(3)
|
||||
real(dp) :: r(3, 3)
|
||||
real(dp) :: alpha
|
||||
real(dp) :: s1(3), s(3, 3), rotor(3, 3)
|
||||
s1 = xproduct(normalized(a), normalized(z))
|
||||
alpha = asin(norm(s1))
|
||||
s(:, 1) = normalized(s1)
|
||||
s(:, 2) = normalized(z)
|
||||
s(:, 3) = xproduct(s1, z)
|
||||
rotor = init_rotor(alpha, 0.0_dp, 0.0_dp)
|
||||
r = matmul(s, matmul(rotor, transpose(s)))
|
||||
end function
|
||||
|
||||
! function returning Rz(gamma) * Ry(beta) * Rx(alpha) for basis order xyz
|
||||
pure function init_rotor(alpha, beta, gamma) result(rotor)
|
||||
real(dp), intent(in) :: alpha, beta, gamma
|
||||
real(dp) :: rotor(3, 3)
|
||||
rotor = 0.0_dp
|
||||
rotor(1, 1) = dcos(beta)*dcos(gamma)
|
||||
rotor(1, 2) = dsin(alpha)*dsin(beta)*dcos(gamma)&
|
||||
&- dcos(alpha)*dsin(gamma)
|
||||
rotor(1, 3) = dcos(alpha)*dsin(beta)*dcos(gamma)&
|
||||
&+ dsin(alpha)*dsin(gamma)
|
||||
|
||||
rotor(2, 1) = dcos(beta)*dsin(gamma)
|
||||
rotor(2, 2) = dsin(alpha)*dsin(beta)*dsin(gamma)&
|
||||
&+ dcos(alpha)*dcos(gamma)
|
||||
rotor(2, 3) = dcos(alpha)*dsin(beta)*dsin(gamma)&
|
||||
&- dsin(alpha)*dcos(gamma)
|
||||
|
||||
rotor(3, 1) = -dsin(beta)
|
||||
rotor(3, 2) = dsin(alpha)*dcos(beta)
|
||||
rotor(3, 3) = dcos(alpha)*dcos(beta)
|
||||
end function init_rotor
|
||||
|
||||
pure function create_plane(a, b, c) result(n)
|
||||
real(dp), intent(in) :: a(3), b(3), c(3)
|
||||
real(dp) :: n(3)
|
||||
real(dp) :: axb(3), bxc(3), cxa(3)
|
||||
axb = xproduct(a, b)
|
||||
bxc = xproduct(b, c)
|
||||
cxa = xproduct(c, a)
|
||||
n = normalized(axb + bxc + cxa)
|
||||
end function create_plane
|
||||
|
||||
function symmetrize(q1, q2, q3, sym) result(s)
|
||||
real(dp), intent(in) :: q1, q2, q3
|
||||
character, intent(in) :: sym
|
||||
real(dp) :: s
|
||||
select case (sym)
|
||||
case ('a')
|
||||
s = (q1 + q2 + q3)*sq3
|
||||
case ('x')
|
||||
s = sq6*(2.0_dp*q1 - q2 - q3)
|
||||
case ('y')
|
||||
s = sq2*(q2 - q3)
|
||||
case default
|
||||
write (*, *) 'ERROR: no rule for symmetrize with sym=', sym
|
||||
stop
|
||||
end select
|
||||
end function symmetrize
|
||||
|
||||
subroutine construct_HBend(ex, ey, ph1, ph2, ph3, x_axis, y_axis)
|
||||
real(dp), intent(in) :: ph1(3), ph2(3), ph3(3)
|
||||
real(dp), intent(in) :: x_axis(3), y_axis(3)
|
||||
real(dp), intent(out) :: ex, ey
|
||||
real(dp) :: x1, y1, alpha1
|
||||
real(dp) :: x2, y2, alpha2
|
||||
real(dp) :: x3, y3, alpha3
|
||||
! get x and y components of projected points
|
||||
x1 = dot_product(ph1, x_axis)
|
||||
y1 = dot_product(ph1, y_axis)
|
||||
x2 = dot_product(ph2, x_axis)
|
||||
y2 = dot_product(ph2, y_axis)
|
||||
x3 = dot_product(ph3, x_axis)
|
||||
y3 = dot_product(ph3, y_axis)
|
||||
! -> calculate H deformation angles
|
||||
alpha3 = datan2(y2, x2)
|
||||
alpha2 = -datan2(y3, x3) !-120*ang2rad
|
||||
! write(*,*)' atan2'
|
||||
! write(*,*) 'alpha2:' , alpha2/ang2rad
|
||||
! write(*,*) 'alpha3:' , alpha3/ang2rad
|
||||
if (alpha2 .lt. 0) alpha2 = alpha2 + pi2
|
||||
if (alpha3 .lt. 0) alpha3 = alpha3 + pi2
|
||||
alpha1 = (pi2 - alpha2 - alpha3)
|
||||
! write(*,*)' fixed break line'
|
||||
! write(*,*) 'alpha1:' , alpha1/ang2rad
|
||||
! write(*,*) 'alpha2:' , alpha2/ang2rad
|
||||
! write(*,*) 'alpha3:' , alpha3/ang2rad
|
||||
alpha1 = alpha1 !- 120.0_dp*ang2rad
|
||||
alpha2 = alpha2 !- 120.0_dp*ang2rad
|
||||
alpha3 = alpha3 !- 120.0_dp*ang2rad
|
||||
! write(*,*)' delta alpha'
|
||||
! write(*,*) 'alpha1:' , alpha1/ang2rad
|
||||
! write(*,*) 'alpha2:' , alpha2/ang2rad
|
||||
! write(*,*) 'alpha3:' , alpha3/ang2rad
|
||||
! write(*,*)
|
||||
|
||||
! construct symmetric and antisymmetric H angles
|
||||
ex = symmetrize(alpha1, alpha2, alpha3, 'x')
|
||||
ey = symmetrize(alpha1, alpha2, alpha3, 'y')
|
||||
end subroutine construct_HBend
|
||||
|
||||
pure function construct_umbrella(nh1, nh2, nh3, n)&
|
||||
&result(umb)
|
||||
real(dp), intent(in) :: nh1(3), nh2(3), nh3(3)
|
||||
real(dp), intent(in) :: n(3)
|
||||
real(dp) :: umb
|
||||
real(dp) :: theta(3)
|
||||
! calculate projections for umberella angle
|
||||
theta(1) = dacos(dot_product(n, nh1))
|
||||
theta(2) = dacos(dot_product(n, nh2))
|
||||
theta(3) = dacos(dot_product(n, nh3))
|
||||
! construct umberella angle
|
||||
umb = sum(theta(1:3))/3.0_dp - 90.0_dp*ang2rad
|
||||
end function construct_umbrella
|
||||
|
||||
pure subroutine construct_sphericals&
|
||||
&(theta, phi, cf, xaxis, yaxis, zaxis)
|
||||
real(dp), intent(in) :: cf(3), xaxis(3), yaxis(3), zaxis(3)
|
||||
real(dp), intent(out) :: theta, phi
|
||||
real(dp) :: x, y, z, v(3)
|
||||
v = normalized(cf)
|
||||
x = dot_product(v, normalized(xaxis))
|
||||
y = dot_product(v, normalized(yaxis))
|
||||
z = dot_product(v, normalized(zaxis))
|
||||
theta = dacos(z)
|
||||
phi = -datan2(y, x)
|
||||
end subroutine construct_sphericals
|
||||
|
||||
subroutine int2kart(internal, kart)
|
||||
real(dp), intent(in) :: internal(6)
|
||||
real(dp), intent(out) :: kart(9)
|
||||
real(dp) :: h1x, h1y, h1z
|
||||
real(dp) :: h2x, h2y, h2z
|
||||
real(dp) :: h3x, h3y, h3z
|
||||
real(dp) :: dch0, dch1, dch2, dch3
|
||||
real(dp) :: a1, a2, a3, wci
|
||||
|
||||
kart = 0.0_dp
|
||||
dch1 = dchequi + sq3*internal(1) + 2*sq6*internal(2)
|
||||
dch2 = dchequi + sq3*internal(1) - sq6*internal(2) + sq2*internal(3)
|
||||
dch3 = dchequi + sq3*internal(1) - sq6*internal(2) - sq2*internal(3)
|
||||
a1 = 2*sq6*internal(4)
|
||||
a2 = -sq6*internal(4) + sq2*internal(5)
|
||||
a3 = -sq6*internal(4) - sq2*internal(5)
|
||||
wci = internal(6)
|
||||
|
||||
! Berechnung kartesische Koordinaten
|
||||
! -----------------------
|
||||
h1x = dch1*cos(wci*ang2rad)
|
||||
h1y = 0.0
|
||||
h1z = -dch1*sin(wci*ang2rad)
|
||||
|
||||
h3x = dch2*cos((a2 + 120)*ang2rad)*cos(wci*ang2rad)
|
||||
h3y = dch2*sin((a2 + 120)*ang2rad)*cos(wci*ang2rad)
|
||||
h3z = -dch2*sin(wci*ang2rad)
|
||||
|
||||
h2x = dch3*cos((-a3 - 120)*ang2rad)*cos(wci*ang2rad)
|
||||
h2y = dch3*sin((-a3 - 120)*ang2rad)*cos(wci*ang2rad)
|
||||
h2z = -dch3*sin(wci*ang2rad)
|
||||
|
||||
kart(1) = h1x
|
||||
kart(2) = h1y
|
||||
kart(3) = h1z
|
||||
kart(4) = h2x
|
||||
kart(5) = h2y
|
||||
kart(6) = h2z
|
||||
kart(7) = h3x
|
||||
kart(8) = h3y
|
||||
kart(9) = h3z
|
||||
end subroutine int2kart
|
||||
|
||||
end module ctrans_pes_mod
|
||||
|
|
@ -1,982 +0,0 @@
|
|||
module diab_pes
|
||||
use dim_parameter, only: qn, ndiab, pst
|
||||
use accuracy_constants, only: dp, idp
|
||||
implicit none
|
||||
logical :: debug = .false.
|
||||
! real(dp),parameter :: nuclear_energy_shift = 11.76027390_dp
|
||||
real(dp), parameter :: nuclear_energy_shift = 0.881380_dp
|
||||
real(dp), parameter :: ang2bohr = 1.0/0.52917721067_dp
|
||||
real(dp), parameter :: a1_asymptote = 0.205024_dp*3._dp
|
||||
!--------------------------------------------------------------------
|
||||
contains
|
||||
!--------------------------------------------------------------------
|
||||
subroutine pote(e, n, q, s, t, p, npar)
|
||||
integer(idp), intent(in) :: npar !number of parameters
|
||||
integer(idp), intent(in) :: n
|
||||
real(dp), intent(out) :: e(ndiab, ndiab)
|
||||
real(dp), intent(in) :: q(qn), s(qn), t(qn) !< transformed coordinates
|
||||
real(dp), intent(in), contiguous :: p(:)
|
||||
call model_matrix(e, s, t, p)
|
||||
end Subroutine
|
||||
|
||||
!----------------------------------------------------------------------------------------------------
|
||||
! calculate core repulsion potential depending on the shortest distance r and allow it only at values smaller than xmax
|
||||
function core_core_rmin(r, p) result(v)
|
||||
real(dp), intent(in) :: r(:)
|
||||
real(dp), intent(in) :: p(:)
|
||||
real(dp) :: v
|
||||
real(dp) :: shift, width, rmin
|
||||
if(size(p,1) /= 3) error stop 'Expected 3 parameters in core_core_min()'
|
||||
rmin = minval(r)
|
||||
v = p(1)/abs(rmin)
|
||||
|
||||
shift = p(2)
|
||||
width = p(3)
|
||||
v = v*(1._dp - smootherstep(rmin, shift, width))
|
||||
end function core_core_rmin
|
||||
|
||||
! calculating the nuclear repulsion energy for a given set of pairwise distances and given nuclear charges
|
||||
function nuclear_repulsion(r, charge) result(v)
|
||||
real(dp), intent(in) :: r(:)
|
||||
real(dp), intent(in) :: charge(:)
|
||||
real(dp) :: v
|
||||
v = sum(charge(:)/abs(r(:)))
|
||||
end function nuclear_repulsion
|
||||
|
||||
pure function smootherstep(x, shift, width) result(s)
|
||||
real(dp), intent(in) :: x, shift, width
|
||||
real(dp) :: s, q
|
||||
q = (x - shift)/width
|
||||
if (x <= 0._dp) then
|
||||
s = 0._dp
|
||||
else if (x >= 1._dp) then
|
||||
s = 1._dp
|
||||
else
|
||||
s = 6._dp*q**5 - 15*q**4 + 10*q**3
|
||||
end if
|
||||
end function smootherstep
|
||||
|
||||
function pairwise_charge(charge) result(v)
|
||||
real(dp), intent(in) :: charge(:)
|
||||
real(dp), dimension(:), allocatable :: v
|
||||
integer :: n, k, count
|
||||
allocate (v(size(charge)*(size(charge) - 1)/2), source=0._dp)
|
||||
count = 0
|
||||
do n = 1, size(charge, 1)
|
||||
do k = n + 1, size(charge, 1)
|
||||
count = count + 1
|
||||
v(count) = charge(n)*charge(k)
|
||||
end do
|
||||
end do
|
||||
end function pairwise_charge
|
||||
|
||||
function nuclear_repulsion_model(r, p) result(v)
|
||||
real(dp), dimension(:), intent(in) :: r
|
||||
real(dp), dimension(:), intent(in) :: p
|
||||
real(dp) :: v
|
||||
integer :: key, start, ende
|
||||
key = 86
|
||||
if (pst(2, key) == 0) then
|
||||
v = 0._dp
|
||||
return
|
||||
end if
|
||||
start = pst(1, key)
|
||||
ende = start + pst(2, key) - 1
|
||||
v = nuclear_repulsion(r(1:6)*ang2bohr, pairwise_charge(p(start+1:ende))) - p(start)
|
||||
! v = core_core_rmin(r([1, 2, 4]), p(start:ende))
|
||||
end function nuclear_repulsion_model
|
||||
|
||||
!----------------------------------------------------------------------------------------------------
|
||||
! <constructing the actuall matrix element expansion with given coordinates and parameters
|
||||
! <note: parameter vector is here npar+1 long to solve problem with pst values writing over memory
|
||||
subroutine model_matrix(e, s_in, t, p, split_ref)
|
||||
! use ctrans_mod, only: morse_transform
|
||||
use ctrans_pes_mod, only: morse_and_symmetrize
|
||||
integer, optional, intent(in) :: split_ref
|
||||
real(dp), intent(out) :: e(:, :) !< diabatic model matrix
|
||||
real(dp), intent(in) :: s_in(qn), t(qn) !< transformed coordinates
|
||||
real(dp) :: s(qn)
|
||||
real(dp), intent(in), contiguous :: p(:) !< parameter vector
|
||||
real(dp) :: tmp_v, tmp_wz(2) !< dummy for expansion terms
|
||||
integer(idp) :: key
|
||||
real(dp) :: e_nuclear
|
||||
integer :: k
|
||||
|
||||
s = s_in
|
||||
!transform morse coordinate
|
||||
! s(1) = morse_transform(s_in(1), p(pst(1, 2):), pst(:, 2))
|
||||
s(1:3) = morse_and_symmetrize(s_in(1:3), p(pst(1, 2):), pst(:, 2))
|
||||
|
||||
e = 0.0_dp
|
||||
|
||||
! shift diagonal terms so that E1 is 0 at first point
|
||||
e(1, 1) = p(pst(1, 1)) - p(pst(1, 1))
|
||||
e(2, 2) = p(pst(1, 1) + 1) - p(pst(1, 1))
|
||||
e(3, 3) = p(pst(1, 1) + 2) - p(pst(1, 1))
|
||||
e(4, 4) = p(pst(1, 1) + 3) - p(pst(1, 1))
|
||||
|
||||
! !add nuclear repulsion energy
|
||||
e_nuclear = nuclear_repulsion_model(t, p)
|
||||
do k = 1, ndiab
|
||||
e(k, k) = e(k, k) + e_nuclear
|
||||
end do
|
||||
|
||||
if (present(split_ref)) then
|
||||
if (split_ref == 1) then
|
||||
e = 0._dp
|
||||
end if
|
||||
end if
|
||||
!Start of Element: EV 3
|
||||
!Start of Element: A2V 18
|
||||
!Start of Element: A1V 33
|
||||
!Start of Element: EWZ 48
|
||||
!Start of Element: A1EWZ 60
|
||||
!Start of Element: A2EQWZ 72
|
||||
!Start of Element: A2A1Q 78
|
||||
key = 18 ! A2V
|
||||
if (debug) write (*, *) 'A2V Element'
|
||||
tmp_v = v_element(p, key, s, split_ref)
|
||||
e(1, 1) = e(1, 1) + tmp_v
|
||||
|
||||
key = 3 ! EV
|
||||
if (debug) write (*, *) 'EV Element'
|
||||
tmp_v = v_element(p, key, s, split_ref)
|
||||
key = 48 ! EWZ
|
||||
if (debug) write (*, *) 'EWZ Element'
|
||||
tmp_wz = wz_element(p, key, s, t, split_ref)
|
||||
e(2, 2) = e(2, 2) + tmp_v + tmp_wz(1)
|
||||
e(3, 3) = e(3, 3) + tmp_v - tmp_wz(1)
|
||||
e(2, 3) = e(2, 3) + tmp_wz(2)
|
||||
|
||||
key = 72 ! A2EQWZ
|
||||
if (debug) write (*, *) 'A2EQWZ Element'
|
||||
tmp_wz = qwz_element(p, key, s, t, split_ref)
|
||||
e(1, 2) = e(1, 2) + tmp_wz(1)
|
||||
e(1, 3) = e(1, 3) - tmp_wz(2)
|
||||
|
||||
key = 60 ! A1EWZ
|
||||
if (debug) write (*, *) 'A1EWZ Element'
|
||||
tmp_wz = wz_element(p, key, s, t, split_ref)
|
||||
e(2, 4) = e(2, 4) + tmp_wz(1)
|
||||
e(3, 4) = e(3, 4) - tmp_wz(2)
|
||||
|
||||
key = 33 ! A1V
|
||||
if (debug) write (*, *) 'A1V Element'
|
||||
tmp_v = v_element(p, key, s, split_ref)
|
||||
e(4, 4) = e(4, 4) + tmp_v
|
||||
|
||||
key = 78 ! A2A1Q
|
||||
if (debug) write (*, *) 'A2A1Q Element'
|
||||
tmp_v = q_element(p, key, s, t, split_ref)
|
||||
e(1, 4) = e(1, 4) + tmp_v
|
||||
|
||||
call copy_2_lower_triangle(e)
|
||||
if (debug) then
|
||||
write (*, *) 'diabatic model matrix:'
|
||||
do k = 1, ndiab
|
||||
write (*, '(*(F24.8))') e(k, :)
|
||||
end do
|
||||
write (*, *) ' '
|
||||
end if
|
||||
end subroutine model_matrix
|
||||
|
||||
!----------------------------------------------------------------------------------------------------
|
||||
subroutine copy_2_lower_triangle(mat)
|
||||
real(dp), intent(inout) :: mat(:, :)
|
||||
integer :: m, n
|
||||
! write lower triangle of matrix symmetrical
|
||||
do n = 2, size(mat, 1)
|
||||
do m = 1, n - 1
|
||||
mat(n, m) = mat(m, n)
|
||||
end do
|
||||
end do
|
||||
end subroutine copy_2_lower_triangle
|
||||
!----------------------------------------------------------------------------------------------------
|
||||
function v_element(p, key, x, split_ref) result(v)
|
||||
integer, optional, intent(in) :: split_ref
|
||||
real(dp) :: v
|
||||
real(dp), intent(in) :: p(:), x(:)
|
||||
integer(idp), intent(in) :: key
|
||||
v = v_a(p, key, x(1))
|
||||
! v = v_a_d(p, key, x(1),nuclear_energy_shift+a1_asymptote) ! Maik test asymptot for given d
|
||||
v = v + v_a(p, key + 1, x(7), split_ref)
|
||||
|
||||
v = v + v_e(p, key + 2, x(2), x(3), split_ref)
|
||||
v = v + v_e(p, key + 3, x(4), x(5), split_ref)
|
||||
|
||||
if (present(split_ref)) then
|
||||
if (split_ref == 0) return
|
||||
end if
|
||||
|
||||
v = v + v_aa(p, key + 4, x(1), x(7))
|
||||
|
||||
v = v + v_ae(p, key + 5, x(1), x(2), x(3))
|
||||
v = v + v_ae(p, key + 6, x(1), x(4), x(5))
|
||||
|
||||
v = v + v_ae(p, key + 7, x(7), x(2), x(3))
|
||||
v = v + v_ae(p, key + 8, x(7), x(4), x(5))
|
||||
|
||||
v = v + v_ee(p, key + 9, x(2), x(3), x(4), x(5))
|
||||
|
||||
v = v + v_aae(p, key + 10, x(1), x(7), x(2), x(3))
|
||||
v = v + v_aae(p, key + 11, x(1), x(7), x(4), x(5))
|
||||
|
||||
v = v + v_aee(p, key + 12, x(1), x(2), x(3), x(4), x(5))
|
||||
v = v + v_aee(p, key + 13, x(7), x(2), x(3), x(4), x(5))
|
||||
|
||||
v = v + v_aaee(p, key + 14, x(1), x(7), x(2), x(3), x(4), x(5))
|
||||
end function v_element
|
||||
|
||||
function wz_element(p, key, s, t, split_ref) result(wz)
|
||||
integer, optional, intent(in) :: split_ref
|
||||
real(dp) :: wz(2)
|
||||
real(dp), intent(in) :: p(:), s(:), t(:)
|
||||
integer(idp), intent(in) :: key
|
||||
wz = 0.0_dp
|
||||
call wz_e(wz, p, key, s(2), s(3), split_ref)
|
||||
call wz_e(wz, p, key + 1, s(4), s(5), split_ref)
|
||||
|
||||
if (present(split_ref)) then
|
||||
if (split_ref == 0) return
|
||||
end if
|
||||
|
||||
call wz_ae(wz, p, key + 2, s(1), s(2), s(3))
|
||||
call wz_ae(wz, p, key + 3, s(1), s(4), s(5))
|
||||
|
||||
call wz_ae(wz, p, key + 4, s(7), s(2), s(3))
|
||||
call wz_ae(wz, p, key + 5, s(7), s(4), s(5))
|
||||
|
||||
call wz_aae(wz, p, key + 6, s(1), s(7), s(2), s(3))
|
||||
call wz_aae(wz, p, key + 7, s(1), s(7), s(4), s(5))
|
||||
|
||||
call wz_ee(wz, p, key + 8, s(2), s(3), s(4), s(5))
|
||||
|
||||
call wz_aee(wz, p, key + 9, s(1), s(2), s(3), s(4), s(5))
|
||||
call wz_aee(wz, p, key + 10, s(7), s(2), s(3), s(4), s(5))
|
||||
|
||||
call wz_aaee(wz, p, key + 11, s(1), s(7), s(2), s(3), s(4), s(5))
|
||||
end function wz_element
|
||||
|
||||
function q_element(p, key, s, t, split_ref) result(q)
|
||||
integer, optional, intent(in) :: split_ref
|
||||
real(dp) :: q
|
||||
real(dp), intent(in) :: p(:), s(:), t(:)
|
||||
integer(idp), intent(in) :: key
|
||||
q = 0.0_dp
|
||||
q = q + q_u(p, key, s(6), split_ref)
|
||||
|
||||
if (present(split_ref)) then
|
||||
if (split_ref == 0) return
|
||||
end if
|
||||
|
||||
q = q + q_ua(p, key + 1, s(6), s(1))
|
||||
|
||||
q = q + q_ue(p, key + 2, s(6), s(2), s(3))
|
||||
q = q + q_ue(p, key + 3, s(6), s(4), s(5))
|
||||
|
||||
q = q + q_uae(p, key + 4, s(6), s(1), s(2), s(3))
|
||||
q = q + q_uae(p, key + 5, s(6), s(1), s(4), s(5))
|
||||
|
||||
q = q + q_uee(p, key + 6, s(6), s(2), s(3), s(4), s(5))
|
||||
|
||||
q = q + q_uaee(p, key + 7, s(6), s(1), s(2), s(3), s(4), s(5))
|
||||
end function q_element
|
||||
|
||||
function qwz_element(p, key, s, t, split_ref) result(qwz)
|
||||
integer, optional, intent(in) :: split_ref
|
||||
real(dp), dimension(2) :: qwz
|
||||
real(dp), intent(in) :: p(:), s(:), t(:)
|
||||
integer(idp), intent(in) :: key
|
||||
qwz = 0.0_dp
|
||||
call qwz_ue(qwz, p, key, s(6), s(2), s(3), split_ref)
|
||||
call qwz_ue(qwz, p, key + 1, s(6), s(4), s(5), split_ref)
|
||||
|
||||
if (present(split_ref)) then
|
||||
if (split_ref == 0) return
|
||||
end if
|
||||
|
||||
call qwz_uae(qwz, p, key + 2, s(6), s(1), s(2), s(3))
|
||||
call qwz_uae(qwz, p, key + 3, s(6), s(1), s(4), s(5))
|
||||
|
||||
call qwz_uee(qwz, p, key + 4, s(6), s(2), s(3), s(4), s(5))
|
||||
call qwz_uaee(qwz, p, key + 5, s(6), s(1), s(2), s(3), s(4), s(5))
|
||||
end function qwz_element
|
||||
|
||||
subroutine index_split_ref(ii, ee, split, split_ref)
|
||||
integer(idp), intent(inout) :: ii, ee
|
||||
integer(idp), intent(in) :: split
|
||||
integer, optional, intent(in) :: split_ref
|
||||
if (present(split_ref)) then
|
||||
select case (split_ref)
|
||||
case (0)
|
||||
ee = split
|
||||
case (1)
|
||||
ii = split + 1
|
||||
end select
|
||||
end if
|
||||
end subroutine index_split_ref
|
||||
|
||||
function v_a(p, key, a, split_ref) result(v)
|
||||
integer, optional, intent(in) :: split_ref
|
||||
real(dp) v
|
||||
integer(idp), intent(in) :: key
|
||||
real(dp), intent(in) :: p(:), a
|
||||
integer(idp) :: i, pstart
|
||||
integer(idp) :: ii, ee
|
||||
v = 0.d0; pstart = pst(1, key)
|
||||
ii = 1; ee = pst(2, key)
|
||||
call index_split_ref(ii, ee, 2, split_ref)
|
||||
do i = ii, ee
|
||||
v = v + a**i*p(pstart + (i - 1))
|
||||
end do
|
||||
end function v_a
|
||||
|
||||
function v_a_d(p, key, a, d) result(v)
|
||||
!variant of v_a that forces the sum of parameters add up to the given value d
|
||||
real(dp) v
|
||||
integer(idp), intent(in) :: key
|
||||
real(dp), intent(in) :: p(:), a, d
|
||||
integer(idp) :: i, pstart
|
||||
integer(idp) :: ii, ee
|
||||
v = 0.d0; pstart = pst(1, key)
|
||||
ii = 1; ee = pst(2, key)
|
||||
do i = ii, ee
|
||||
v = v + a**i*p(pstart + (i - 1))
|
||||
end do
|
||||
v = v + a**(ee + 1)*(d - sum(p(pstart:pstart + ee - 1)))
|
||||
end function v_a_d
|
||||
!----------------------------------------------------------------------------------------------------
|
||||
function v_e(p, key, x, y, split_ref) result(v)
|
||||
use select_monom_mod, only: v_e_monom
|
||||
integer, optional, intent(in) :: split_ref
|
||||
real(dp) v
|
||||
integer(idp), intent(in) :: key
|
||||
real(dp), intent(in) :: p(:), x, y !koordinates
|
||||
integer(idp) :: i, pstart
|
||||
integer(idp) :: ii, ee
|
||||
v = 0.d0; pstart = pst(1, key)
|
||||
ii = 1; ee = pst(2, key)
|
||||
call index_split_ref(ii, ee, 1, split_ref)
|
||||
|
||||
do i = ii, ee
|
||||
v = v + p(pstart + (i - 1))*v_e_monom(x, y, i)
|
||||
end do
|
||||
end function v_e
|
||||
!----------------------------------------------------------------------------------------------------
|
||||
function v_aa(p, key, a, b) result(v)
|
||||
use select_monom_mod, only: v_aa_monom
|
||||
real(dp) :: v
|
||||
integer(idp), intent(in) :: key
|
||||
real(dp), intent(in) :: p(:), a, b
|
||||
integer(idp) :: pstart, i
|
||||
v = 0.d0; pstart = pst(1, key)
|
||||
do i = 1, pst(2, key)
|
||||
v = v + p(pstart + (i - 1))*v_aa_monom(a, b, i)
|
||||
end do
|
||||
end function v_aa
|
||||
!----------------------------------------------------------------------------------------------------
|
||||
function v_aaa(p, key, a, b, c) result(v)
|
||||
use select_monom_mod, only: v_aaa_monom
|
||||
real(dp) :: v
|
||||
integer(idp), intent(in) :: key
|
||||
real(dp), intent(in) :: p(:), a, b, c
|
||||
integer(idp) :: pstart, i
|
||||
v = 0.d0; pstart = pst(1, key)
|
||||
do i = 1, pst(2, key)
|
||||
v = v + p(pstart + (i - 1))*v_aaa_monom(a, b, c, i)
|
||||
end do
|
||||
end function v_aaa
|
||||
!----------------------------------------------------------------------------------------------------
|
||||
function v_ae(p, key, a, x, y) result(v)
|
||||
use select_monom_mod, only: v_ae_monom
|
||||
real(dp) :: v
|
||||
integer(idp), intent(in) :: key
|
||||
real(dp), intent(in) :: p(:), a, x, y
|
||||
integer(idp) :: i, pstart
|
||||
v = 0.d0; pstart = pst(1, key)
|
||||
do i = 1, pst(2, key)
|
||||
v = v + p(pstart + (i - 1))*v_ae_monom(a, x, y, i)
|
||||
end do
|
||||
end function v_ae
|
||||
!----------------------------------------------------------------------------------------------------
|
||||
function v_ee(p, key, x1, y1, x2, y2) result(v)
|
||||
use select_monom_mod, only: v_ee_monom
|
||||
real(dp) :: v
|
||||
integer(idp), intent(in) :: key
|
||||
real(dp), intent(in) :: p(:), x1, y1, x2, y2
|
||||
integer(idp) :: i, pstart
|
||||
v = 0.d0; pstart = pst(1, key)
|
||||
do i = 1, pst(2, key);
|
||||
v = v + p(pstart + (i - 1))*v_ee_monom(x1, y1, x2, y2, i)
|
||||
end do
|
||||
end function v_ee
|
||||
!----------------------------------------------------------------------------------------------------
|
||||
function v_aae(p, key, a, b, x, y) result(v)
|
||||
use select_monom_mod, only: v_aae_monom
|
||||
real(dp) :: v
|
||||
integer(idp), intent(in) :: key
|
||||
real(dp), intent(in) :: p(:), a, b, x, y
|
||||
integer(idp) :: i, pstart
|
||||
v = 0.d0; pstart = pst(1, key)
|
||||
do i = 1, pst(2, key)
|
||||
v = v + p(pstart + (i - 1))*v_aae_monom(a, b, x, y, i)
|
||||
end do
|
||||
end function v_aae
|
||||
!----------------------------------------------------------------------------------------------------
|
||||
function v_aaae(p, key, a, b, c, x, y) result(v)
|
||||
use select_monom_mod, only: v_aaae_monom
|
||||
real(dp) :: v
|
||||
integer(idp), intent(in) :: key
|
||||
real(dp), intent(in) :: p(:), a, b, c, x, y
|
||||
integer(idp) :: i, pstart
|
||||
v = 0.d0; pstart = pst(1, key)
|
||||
do i = 1, pst(2, key)
|
||||
v = v + p(pstart + (i - 1))*v_aaae_monom(a, b, c, x, y, i)
|
||||
end do
|
||||
end function v_aaae
|
||||
!----------------------------------------------------------------------------------------------------
|
||||
function v_aee(p, key, a, x1, y1, x2, y2) result(v)
|
||||
use select_monom_mod, only: v_aee_monom
|
||||
real(dp) :: v
|
||||
integer(idp), intent(in) :: key
|
||||
real(dp), intent(in) :: p(:), a, x1, y1, x2, y2
|
||||
integer(idp) :: i, pstart
|
||||
v = 0.d0; pstart = pst(1, key)
|
||||
do i = 1, pst(2, key);
|
||||
v = v + p(pstart + (i - 1))*v_aee_monom(a, x1, y1, x2, y2, i)
|
||||
end do
|
||||
end function v_aee
|
||||
!----------------------------------------------------------------------------------------------------
|
||||
function v_eee(p, key, x1, y1, x2, y2, x3, y3) result(v)
|
||||
use select_monom_mod, only: v_eee_monom
|
||||
real(dp) :: v
|
||||
integer(idp), intent(in) :: key
|
||||
real(dp), intent(in) :: p(:), x1, y1, x2, y2, x3, y3
|
||||
integer(idp) :: i, pstart
|
||||
v = 0.0_dp; pstart = pst(1, key)
|
||||
do i = 1, pst(2, key)
|
||||
v = v + p(pstart + (i - 1))*v_eee_monom(x1, y1, x2, y2, x3, y3, i)
|
||||
end do
|
||||
end function v_eee
|
||||
!----------------------------------------------------------------------------------------------------
|
||||
function v_aaee(p, key, a, b, x1, y1, x2, y2) result(v)
|
||||
use select_monom_mod, only: v_aaee_monom
|
||||
real(dp) :: v
|
||||
integer(idp), intent(in) :: key
|
||||
real(dp), intent(in) :: p(:), a, b, x1, y1, x2, y2
|
||||
integer(idp) :: i, pstart
|
||||
v = 0.d0; pstart = pst(1, key)
|
||||
do i = 1, pst(2, key);
|
||||
v = v + p(pstart + (i - 1))*v_aaee_monom(a, b, x1, y1, x2, y2, i)
|
||||
end do
|
||||
end function v_aaee
|
||||
!----------------------------------------------------------------------------------------------------
|
||||
function v_aaaee(p, key, a, b, c, x1, y1, x2, y2) result(v)
|
||||
use select_monom_mod, only: v_aaaee_monom
|
||||
real(dp) :: v
|
||||
integer(idp), intent(in) :: key
|
||||
real(dp), intent(in) :: p(:), a, b, c, x1, y1, x2, y2
|
||||
integer(idp) :: i, pstart
|
||||
v = 0.d0; pstart = pst(1, key)
|
||||
do i = 1, pst(2, key);
|
||||
v = v&
|
||||
&+ p(pstart + (i - 1))*v_aaaee_monom(a, b, c, x1, y1, x2, y2, i)
|
||||
end do
|
||||
end function v_aaaee
|
||||
!----------------------------------------------------------------------------------------------------
|
||||
function v_aeee(p, key, a, x1, y1, x2, y2, x3, y3) result(v)
|
||||
use select_monom_mod, only: v_aeee_monom
|
||||
real(dp) :: v
|
||||
integer(idp), intent(in) :: key
|
||||
real(dp), intent(in) :: p(:), a, x1, y1, x2, y2, x3, y3
|
||||
integer(idp) :: i, pstart
|
||||
v = 0.0_dp; pstart = pst(1, key)
|
||||
do i = 1, pst(2, key)
|
||||
v = v + p(pstart + (i - 1))*v_aeee_monom(a, x1, y1, x2, y2, x3, y3,&
|
||||
&i)
|
||||
end do
|
||||
end function v_aeee
|
||||
!====================================================================================================
|
||||
|
||||
! function wz_e(p,key,x,y) result(wz)
|
||||
! use select_monom_mod,only : w_e_monom, z_e_monom
|
||||
! real(dp) :: wz(2)
|
||||
! integer(idp),intent(in) :: key
|
||||
! real(dp),intent(in) :: p(:), x, y
|
||||
! integer(idp) :: i, pstart
|
||||
! wz = 0.d0; pstart = pst(1,key)
|
||||
! do i =1,pst(2,key)
|
||||
! wz(1) = wz(1) + p(pstart+(i-1)) * w_e_monom(x,y,i)
|
||||
! wz(2) = wz(2) + p(pstart+(i-1)) * z_e_monom(x,y,i)
|
||||
! enddo
|
||||
! ! if(debug) write(*,*) 'wz_e=', wz(1:2)
|
||||
! end function wz_e
|
||||
|
||||
subroutine wz_e(wz, p, key, x, y, split_ref)
|
||||
use select_monom_mod, only: w_e_monom, z_e_monom
|
||||
integer, optional, intent(in) :: split_ref
|
||||
real(dp), intent(inout) :: wz(2)
|
||||
integer(idp), intent(in) :: key
|
||||
real(dp), intent(in) :: p(:), x, y
|
||||
integer(idp) :: i, pstart
|
||||
integer(idp) :: ii, ee
|
||||
|
||||
pstart = pst(1, key)
|
||||
ii = 1; ee = pst(2, key)
|
||||
call index_split_ref(ii, ee, 1, split_ref)
|
||||
|
||||
do i = ii, ee
|
||||
wz(1) = wz(1) + p(pstart + (i - 1))*w_e_monom(x, y, i)
|
||||
wz(2) = wz(2) + p(pstart + (i - 1))*z_e_monom(x, y, i)
|
||||
end do
|
||||
end subroutine wz_e
|
||||
!----------------------------------------------------------------------------------------------------
|
||||
! function wz_ae(p,key,a,x,y) result(wz)
|
||||
! use select_monom_mod,only : w_ae_monom, z_ae_monom
|
||||
! real(dp) :: wz(2)
|
||||
! integer(idp),intent(in) :: key
|
||||
! real(dp),intent(in) :: p(:), a, x, y
|
||||
! integer(idp) :: i, pstart
|
||||
! wz = 0.d0; pstart = pst(1,key)
|
||||
! do i = 1, pst(2,key)
|
||||
! wz(1) = wz(1) + p(pstart+(i-1)) * w_ae_monom(a, x, y, i)
|
||||
! wz(2) = wz(2) + p(pstart+(i-1)) * z_ae_monom(a, x, y, i)
|
||||
! enddo
|
||||
! ! if(debug) write(*,*) 'wz_ae=', wz(1:2)
|
||||
! end function wz_ae
|
||||
subroutine wz_ae(wz, p, key, a, x, y)
|
||||
use select_monom_mod, only: w_ae_monom, z_ae_monom
|
||||
real(dp), intent(inout) :: wz(2)
|
||||
integer(idp), intent(in) :: key
|
||||
real(dp), intent(in) :: p(:), a, x, y
|
||||
integer(idp) :: i, pstart
|
||||
pstart = pst(1, key)
|
||||
do i = 1, pst(2, key)
|
||||
wz(1) = wz(1) + p(pstart + (i - 1))*w_ae_monom(a, x, y, i)
|
||||
wz(2) = wz(2) + p(pstart + (i - 1))*z_ae_monom(a, x, y, i)
|
||||
end do
|
||||
! if(debug) write(*,*) 'wz_ae=', wz(1:2)
|
||||
end subroutine wz_ae
|
||||
!----------------------------------------------------------------------------------------------------
|
||||
! function wz_aae(p,key,a,b,x,y) result(wz)
|
||||
! use select_monom_mod,only : w_aae_monom, z_aae_monom
|
||||
! real(dp) :: wz(2)
|
||||
! integer(idp),intent(in) :: key
|
||||
! real(dp),intent(in) :: p(:), a,b, x, y
|
||||
! integer(idp) :: i, pstart
|
||||
! wz = 0.d0; pstart = pst(1,key)
|
||||
! do i = 1, pst(2,key)
|
||||
! wz(1) = wz(1) + p(pstart+(i-1)) * w_aae_monom(a,b, x, y, i)
|
||||
! wz(2) = wz(2) + p(pstart+(i-1)) * z_aae_monom(a,b, x, y, i)
|
||||
! enddo
|
||||
! ! if(debug) write(*,*) 'wz_aae=', wz(1:2)
|
||||
! end function wz_aae
|
||||
subroutine wz_aae(wz, p, key, a, b, x, y)
|
||||
use select_monom_mod, only: w_aae_monom, z_aae_monom
|
||||
real(dp), intent(inout) :: wz(2)
|
||||
integer(idp), intent(in) :: key
|
||||
real(dp), intent(in) :: p(:), a, b, x, y
|
||||
integer(idp) :: i, pstart
|
||||
pstart = pst(1, key)
|
||||
do i = 1, pst(2, key)
|
||||
wz(1) = wz(1) + p(pstart + (i - 1))*w_aae_monom(a, b, x, y, i)
|
||||
wz(2) = wz(2) + p(pstart + (i - 1))*z_aae_monom(a, b, x, y, i)
|
||||
end do
|
||||
! if(debug) write(*,*) 'wz_aae=', wz(1:2)
|
||||
end subroutine wz_aae
|
||||
!----------------------------------------------------------------------------------------------------
|
||||
! function wz_ee(p,key,x1,y1,x2,y2) result(wz)
|
||||
! use select_monom_mod,only : w_ee_monom, z_ee_monom
|
||||
! real(dp) wz(2)
|
||||
! integer(idp),intent(in) :: key
|
||||
! real(dp),intent(in) :: p(:), x1, y1, x2, y2
|
||||
! integer(idp) :: i, pstart
|
||||
! wz = 0.d0; pstart = pst(1,key)
|
||||
! do i = 1, pst(2,key)
|
||||
! wz(1) = wz(1) + p(pstart+(i-1)) * w_ee_monom(x1, y1, x2, y2, i)
|
||||
! wz(2) = wz(2) + p(pstart+(i-1)) * z_ee_monom(x1, y1, x2, y2, i)
|
||||
! enddo
|
||||
! ! if(debug) write(*,*) 'wz_ee=', wz(1:2)
|
||||
! end function wz_ee
|
||||
subroutine wz_ee(wz, p, key, x1, y1, x2, y2)
|
||||
use select_monom_mod, only: w_ee_monom, z_ee_monom
|
||||
real(dp), intent(inout) :: wz(2)
|
||||
integer(idp), intent(in) :: key
|
||||
real(dp), intent(in) :: p(:), x1, y1, x2, y2
|
||||
integer(idp) :: i, pstart
|
||||
pstart = pst(1, key)
|
||||
do i = 1, pst(2, key)
|
||||
wz(1) = wz(1) + p(pstart + (i - 1))*w_ee_monom(x1, y1, x2, y2, i)
|
||||
wz(2) = wz(2) + p(pstart + (i - 1))*z_ee_monom(x1, y1, x2, y2, i)
|
||||
end do
|
||||
! if(debug) write(*,*) 'wz_ee=', wz(1:2)
|
||||
end subroutine wz_ee
|
||||
!----------------------------------------------------------------------------------------------------
|
||||
! function wz_aee(p,key,a, x1,y1,x2,y2) result(wz)
|
||||
! use select_monom_mod,only : w_aee_monom, z_aee_monom
|
||||
! real(dp) wz(2)
|
||||
! integer(idp),intent(in) :: key
|
||||
! real(dp),intent(in) :: p(:), a, x1, y1, x2, y2
|
||||
! integer(idp) :: i, pstart
|
||||
! wz = 0.d0; pstart = pst(1,key)
|
||||
! do i = 1, pst(2,key)
|
||||
! wz(1) = wz(1)
|
||||
! > + p(pstart+(i-1)) * w_aee_monom(a, x1, y1, x2, y2, i)
|
||||
! wz(2) = wz(2)
|
||||
! > + p(pstart+(i-1)) * z_aee_monom(a, x1, y1, x2, y2, i)
|
||||
! enddo
|
||||
! ! if(debug) write(*,*) 'wz_aee=', wz(1:2)
|
||||
! end function wz_aee
|
||||
subroutine wz_aee(wz, p, key, a, x1, y1, x2, y2)
|
||||
use select_monom_mod, only: w_aee_monom, z_aee_monom
|
||||
real(dp), intent(inout) :: wz(2)
|
||||
integer(idp), intent(in) :: key
|
||||
real(dp), intent(in) :: p(:), a, x1, y1, x2, y2
|
||||
integer(idp) :: i, pstart
|
||||
pstart = pst(1, key)
|
||||
do i = 1, pst(2, key)
|
||||
wz(1) = wz(1)&
|
||||
&+ p(pstart + (i - 1))*w_aee_monom(a, x1, y1, x2, y2, i)
|
||||
wz(2) = wz(2)&
|
||||
&+ p(pstart + (i - 1))*z_aee_monom(a, x1, y1, x2, y2, i)
|
||||
end do
|
||||
! if(debug) write(*,*) 'wz_aee=', wz(1:2)
|
||||
end subroutine wz_aee
|
||||
!----------------------------------------------------------------------------------------------------
|
||||
! function wz_aaae(p,key,a,b,c,x,y) result(wz)
|
||||
! use select_monom_mod,only : w_aaae_monom, z_aaae_monom
|
||||
! real(dp) :: wz(2)
|
||||
! integer(idp),intent(in) :: key
|
||||
! real(dp),intent(in) :: p(:), a,b,c, x, y
|
||||
! integer(idp) :: i, pstart
|
||||
! wz = 0.d0; pstart = pst(1,key)
|
||||
! do i = 1, pst(2,key)
|
||||
! wz(1) = wz(1)
|
||||
! > + p(pstart+(i-1)) * w_aaae_monom(a,b,c, x, y, i)
|
||||
! wz(2) = wz(2)
|
||||
! > + p(pstart+(i-1)) * z_aaae_monom(a,b,c, x, y, i)
|
||||
! enddo
|
||||
! ! if(debug) write(*,*) 'wz_aaae=', wz(1:2)
|
||||
! end function wz_aaae
|
||||
subroutine wz_aaae(wz, p, key, a, b, c, x, y)
|
||||
use select_monom_mod, only: w_aaae_monom, z_aaae_monom
|
||||
real(dp), intent(inout) :: wz(2)
|
||||
integer(idp), intent(in) :: key
|
||||
real(dp), intent(in) :: p(:), a, b, c, x, y
|
||||
integer(idp) :: i, pstart
|
||||
pstart = pst(1, key)
|
||||
do i = 1, pst(2, key)
|
||||
wz(1) = wz(1)&
|
||||
&+ p(pstart + (i - 1))*w_aaae_monom(a, b, c, x, y, i)
|
||||
wz(2) = wz(2)&
|
||||
&+ p(pstart + (i - 1))*z_aaae_monom(a, b, c, x, y, i)
|
||||
end do
|
||||
! if(debug) write(*,*) 'wz_aaae=', wz(1:2)
|
||||
end subroutine wz_aaae
|
||||
!----------------------------------------------------------------------------------------------------
|
||||
! function wz_eee(p,key,x1,y1,x2,y2,x3,y3) result(wz)
|
||||
! use select_monom_mod,only : w_eee_monom, z_eee_monom
|
||||
! real(dp) wz(2)
|
||||
! integer(idp),intent(in) :: key
|
||||
! real(dp),intent(in) :: p(:), x1, y1, x2, y2, x3, y3
|
||||
! integer(idp) :: i, pstart
|
||||
! wz = 0.d0; pstart = pst(1,key)
|
||||
! do i = 1, pst(2,key)
|
||||
! wz(1) = wz(1) + p(pstart+(i-1)) * w_eee_monom(x1, y1, x2, y2,x3
|
||||
! > ,y3, i)
|
||||
! wz(2) = wz(2) + p(pstart+(i-1)) * z_eee_monom(x1, y1, x2, y2,x3
|
||||
! > ,y3, i)
|
||||
! enddo
|
||||
! ! if(debug) write(*,*) 'wz_eee=', wz(1:2)
|
||||
! end function wz_eee
|
||||
subroutine wz_eee(wz, p, key, x1, y1, x2, y2, x3, y3)
|
||||
use select_monom_mod, only: w_eee_monom, z_eee_monom
|
||||
real(dp), intent(inout) :: wz(2)
|
||||
integer(idp), intent(in) :: key
|
||||
real(dp), intent(in) :: p(:), x1, y1, x2, y2, x3, y3
|
||||
integer(idp) :: i, pstart
|
||||
pstart = pst(1, key)
|
||||
do i = 1, pst(2, key)
|
||||
wz(1) = wz(1) + p(pstart + (i - 1))*w_eee_monom(x1, y1, x2, y2, x3&
|
||||
&, y3, i)
|
||||
wz(2) = wz(2) + p(pstart + (i - 1))*z_eee_monom(x1, y1, x2, y2, x3&
|
||||
&, y3, i)
|
||||
end do
|
||||
! if(debug) write(*,*) 'wz_eee=', wz(1:2)
|
||||
end subroutine wz_eee
|
||||
!----------------------------------------------------------------------------------------------------
|
||||
! function wz_aaee(p,key,a,b, x1,y1,x2,y2) result(wz)
|
||||
! use select_monom_mod,only : w_aaee_monom, z_aaee_monom
|
||||
! real(dp) wz(2)
|
||||
! integer(idp),intent(in) :: key
|
||||
! real(dp),intent(in) :: p(:), a,b, x1, y1, x2, y2
|
||||
! integer(idp) :: i, pstart
|
||||
! wz = 0.d0; pstart = pst(1,key)
|
||||
! do i = 1, pst(2,key)
|
||||
! wz(1) = wz(1)
|
||||
! > + p(pstart+(i-1)) * w_aaee_monom(a,b, x1, y1, x2, y2, i)
|
||||
! wz(2) = wz(2)
|
||||
! > + p(pstart+(i-1)) * z_aaee_monom(a,b, x1, y1, x2, y2, i)
|
||||
! enddo
|
||||
! ! if(debug) write(*,*) 'wz_aaee=', wz(1:2)
|
||||
! end function wz_aaee
|
||||
subroutine wz_aaee(wz, p, key, a, b, x1, y1, x2, y2)
|
||||
use select_monom_mod, only: w_aaee_monom, z_aaee_monom
|
||||
real(dp), intent(inout) :: wz(2)
|
||||
integer(idp), intent(in) :: key
|
||||
real(dp), intent(in) :: p(:), a, b, x1, y1, x2, y2
|
||||
integer(idp) :: i, pstart
|
||||
pstart = pst(1, key)
|
||||
do i = 1, pst(2, key)
|
||||
wz(1) = wz(1)&
|
||||
&+ p(pstart + (i - 1))*w_aaee_monom(a, b, x1, y1, x2, y2, i)
|
||||
wz(2) = wz(2)&
|
||||
&+ p(pstart + (i - 1))*z_aaee_monom(a, b, x1, y1, x2, y2, i)
|
||||
end do
|
||||
end subroutine wz_aaee
|
||||
|
||||
!====================================================================================================
|
||||
function wz_eYlm(p, key, x1, y1, theta, phi) result(wz)
|
||||
use sphericalharmonics_mod, only: Re_Y_lm, Im_Y_lm
|
||||
use select_monom_mod, only: w_ee_monom, z_ee_monom
|
||||
real(dp) wz(2)
|
||||
integer(idp), intent(in) :: key
|
||||
real(dp), intent(in) :: p(:)
|
||||
real(dp), intent(in) :: x1, y1, theta, phi
|
||||
real(dp) :: x2, y2
|
||||
wz = 0.d0
|
||||
x2 = Re_Y_lm(1, 1, theta, phi)
|
||||
y2 = Im_Y_lm(1, 1, theta, phi)
|
||||
call wz_ee(wz, p, key, x1, y1, x2, y2)
|
||||
! wz = wz_ee(p, key, x1, y1, x2, y2)
|
||||
end function wz_eYlm
|
||||
|
||||
function wz_ylm(p, key, theta, phi, r, umb) result(wz)
|
||||
use sphericalharmonics_mod, only: Re_Y_lm, Im_Y_lm
|
||||
real(dp) :: wz(2)
|
||||
integer(idp), intent(in) :: key
|
||||
real(dp), intent(in) :: p(:)
|
||||
real(dp), intent(in) :: theta, phi, umb, r
|
||||
integer(idp) :: l, m, count, k, pstart, pnum
|
||||
integer(idp), parameter :: max = 8
|
||||
real(dp) :: term(2), lp(max)
|
||||
lp = 0.d0
|
||||
pstart = pst(1, key)
|
||||
pnum = pst(2, key)
|
||||
if (pnum .gt. max) then
|
||||
error stop 'Error: more parameters then lp lenght '
|
||||
end if
|
||||
lp(1:pnum) = p(pstart:pstart + pnum - 1)
|
||||
wz = 0.d0
|
||||
count = 1
|
||||
do l = 1, max
|
||||
do k = -l, l
|
||||
m = 3*k + 1
|
||||
if (abs(m) <= abs(l)) then
|
||||
count = count + 1
|
||||
if (count .gt. pnum) goto 100
|
||||
term(1) = Re_Y_lm(l, m, theta, phi)
|
||||
term(2) = Im_Y_lm(l, m, theta, phi)
|
||||
if (mod(l - m, 2) .eq. 1) term = term*umb
|
||||
wz = wz + term*lp(count)
|
||||
end if
|
||||
end do
|
||||
end do
|
||||
error stop 'Warning: reached max l in wz_lm'
|
||||
100 continue
|
||||
wz = wz*exp(-dabs(lp(1))*r)
|
||||
end function wz_ylm
|
||||
!----------------------------------------------------------------------------------------------------
|
||||
function v_ylm(p, key, theta, phi, r, umb) result(v)
|
||||
use sphericalharmonics_mod, only: Re_Y_lm
|
||||
real(dp) v
|
||||
! IN variables
|
||||
integer(idp), intent(in) :: key !number of parameters
|
||||
real(dp), intent(in) :: theta, phi, umb, r ! koordinates
|
||||
real(dp), intent(in) :: p(:) !parameter
|
||||
! internal
|
||||
integer(idp), parameter :: max = 8
|
||||
real(dp) lp(max), term
|
||||
! loop control
|
||||
integer(idp) l, m, count, pstart, pnum
|
||||
lp = 0.d0
|
||||
pstart = pst(1, key)
|
||||
pnum = pst(2, key)
|
||||
if (pnum .gt. max) then
|
||||
error stop 'ERROR: more parameters then lp lenght in v_ylm'
|
||||
end if
|
||||
lp(1:pnum) = p(pstart:pstart + pnum - 1)
|
||||
count = 1
|
||||
v = 0.d0
|
||||
do l = 1, max
|
||||
do m = 0, l, 3
|
||||
count = count + 1
|
||||
if (count .gt. pnum) goto 100
|
||||
term = Re_Y_lm(l, m, theta, phi)
|
||||
if (mod(l - m, 2) .eq. 1) term = term*umb
|
||||
v = v + term*lp(count)
|
||||
end do
|
||||
end do
|
||||
error stop 'Warning: reached max l in v_lm'
|
||||
100 continue
|
||||
v = v*exp(-dabs(lp(1))*r)
|
||||
end function v_ylm
|
||||
!----------------------------------------------------------------------------------------------------
|
||||
function v_eYlm(p, key, theta, phi, x2, y2) result(v)
|
||||
use sphericalharmonics_mod, only: Re_Y_lm, Im_Y_lm
|
||||
use select_monom_mod, only: v_ee_monom
|
||||
real(dp) :: v
|
||||
integer(idp), intent(in) :: key
|
||||
real(dp), intent(in) :: p(:), x2, y2, theta, phi
|
||||
real(dp) :: x1, y1
|
||||
v = 0.d0
|
||||
x1 = Re_Y_lm(1, 1, theta, phi); y1 = Im_Y_lm(1, 1, theta, phi)
|
||||
v = v_ee(p, key, x1, y1, x2, y2)
|
||||
! if(debug) write(*,*) 'v_eYlm=', v
|
||||
end function v_eYlm
|
||||
!----------------------------------------------------------------------------------------------------
|
||||
function v_aYlm(p, key, a, theta, phi) result(v)
|
||||
use sphericalharmonics_mod, only: Re_Y_lm, Im_Y_lm
|
||||
real(dp) :: v
|
||||
integer(idp), intent(in) :: key
|
||||
real(dp), intent(in) :: p(:), a, theta, phi
|
||||
real(dp) :: x1, y1
|
||||
v = 0.d0
|
||||
x1 = Re_Y_lm(1, 1, theta, phi); y1 = Im_Y_lm(1, 1, theta, phi)
|
||||
v = v_ae(p, key, a, x1, y1)
|
||||
end function v_aYlm
|
||||
|
||||
!----------------------------------------------------------------------------------------------------
|
||||
function q_u(p, key, u, split_ref) result(q)
|
||||
use select_monom_mod, only: q_u_monom
|
||||
integer, optional, intent(in) :: split_ref
|
||||
real(dp) q
|
||||
integer(idp), intent(in) :: key
|
||||
real(dp), intent(in) :: p(:), u
|
||||
integer(idp) :: i, pstart
|
||||
integer(idp) :: ii, ee
|
||||
q = 0.d0; pstart = pst(1, key)
|
||||
ii = 1; ee = pst(2, key)
|
||||
call index_split_ref(ii, ee, 2, split_ref)
|
||||
do i = ii, ee
|
||||
q = q + q_u_monom(u, i)*p(pstart + (i - 1))
|
||||
end do
|
||||
end function q_u
|
||||
|
||||
function q_ua(p, key, u, a) result(q)
|
||||
use select_monom_mod, only: q_ua_monom
|
||||
real(dp) :: q
|
||||
integer(idp), intent(in) :: key
|
||||
real(dp), intent(in) :: p(:), u, a
|
||||
integer(idp) :: pstart, i
|
||||
q = 0.d0; pstart = pst(1, key)
|
||||
do i = 1, pst(2, key)
|
||||
q = q + p(pstart + (i - 1))*q_ua_monom(u, a, i)
|
||||
end do
|
||||
end function q_ua
|
||||
|
||||
function q_ue(p, key, u, x, y) result(q)
|
||||
use select_monom_mod, only: q_ue_monom
|
||||
real(dp) :: q
|
||||
integer(idp), intent(in) :: key
|
||||
real(dp), intent(in) :: p(:), u, x, y
|
||||
integer(idp) :: i, pstart
|
||||
q = 0.d0; pstart = pst(1, key)
|
||||
do i = 1, pst(2, key)
|
||||
q = q + p(pstart + (i - 1))*q_ue_monom(u, x, y, i)
|
||||
end do
|
||||
end function q_ue
|
||||
|
||||
function q_uae(p, key, u, a, x, y) result(q)
|
||||
use select_monom_mod, only: q_uae_monom
|
||||
real(dp) :: q
|
||||
integer(idp), intent(in) :: key
|
||||
real(dp), intent(in) :: p(:), u, a, x, y
|
||||
integer(idp) :: i, pstart
|
||||
q = 0.d0; pstart = pst(1, key)
|
||||
do i = 1, pst(2, key)
|
||||
q = q + p(pstart + (i - 1))*q_uae_monom(u, a, x, y, i)
|
||||
end do
|
||||
end function q_uae
|
||||
|
||||
function q_uee(p, key, u, x1, y1, x2, y2) result(q)
|
||||
use select_monom_mod, only: q_uee_monom
|
||||
real(dp) :: q
|
||||
integer(idp), intent(in) :: key
|
||||
real(dp), intent(in) :: p(:), u, x1, y1, x2, y2
|
||||
integer(idp) :: i, pstart
|
||||
q = 0.d0; pstart = pst(1, key)
|
||||
do i = 1, pst(2, key)
|
||||
q = q + p(pstart + (i - 1))*q_uee_monom(u, x1, y1, x2, y2, i)
|
||||
end do
|
||||
end function q_uee
|
||||
|
||||
function q_uaee(p, key, u, a, x1, y1, x2, y2) result(q)
|
||||
use select_monom_mod, only: q_uaee_monom
|
||||
real(dp) :: q
|
||||
integer(idp), intent(in) :: key
|
||||
real(dp), intent(in) :: p(:), u, a, x1, y1, x2, y2
|
||||
integer(idp) :: i, pstart
|
||||
q = 0.d0; pstart = pst(1, key)
|
||||
do i = 1, pst(2, key)
|
||||
q = q + p(pstart + (i - 1))*q_uaee_monom(u, a, x1, y1, x2, y2, i)
|
||||
end do
|
||||
end function q_uaee
|
||||
|
||||
subroutine qwz_ue(qwz, p, key, u, x, y, split_ref)
|
||||
use select_monom_mod, only: qw_ue_monom, qz_ue_monom
|
||||
integer, optional, intent(in) :: split_ref
|
||||
real(dp), intent(inout) :: qwz(2)
|
||||
integer(idp), intent(in) :: key
|
||||
real(dp), intent(in) :: p(:), u, x, y
|
||||
integer(idp) :: i, pstart
|
||||
integer(idp) :: ii, ee
|
||||
pstart = pst(1, key)
|
||||
ii = 1; ee = pst(2, key)
|
||||
call index_split_ref(ii, ee, 2, split_ref)
|
||||
do i = ii, ee
|
||||
qwz(1) = qwz(1) + qw_ue_monom(u, x, y, i)*p(pstart + (i - 1))
|
||||
qwz(2) = qwz(2) + qz_ue_monom(u, x, y, i)*p(pstart + (i - 1))
|
||||
end do
|
||||
end subroutine qwz_ue
|
||||
|
||||
subroutine qwz_uae(qwz, p, key, u, a, x, y)
|
||||
use select_monom_mod, only: qw_uae_monom, qz_uae_monom
|
||||
real(dp), intent(inout) :: qwz(2)
|
||||
integer(idp), intent(in) :: key
|
||||
real(dp), intent(in) :: p(:), u, a, x, y
|
||||
integer(idp) :: i, pstart
|
||||
pstart = pst(1, key)
|
||||
do i = 1, pst(2, key)
|
||||
qwz(1) = qwz(1) + qw_uae_monom(u, a, x, y, i)*p(pstart + (i - 1))
|
||||
qwz(2) = qwz(2) + qz_uae_monom(u, a, x, y, i)*p(pstart + (i - 1))
|
||||
end do
|
||||
end subroutine qwz_uae
|
||||
|
||||
subroutine qwz_uee(qwz, p, key, u, x1, y1, x2, y2)
|
||||
use select_monom_mod, only: qw_uee_monom, qz_uee_monom
|
||||
real(dp), intent(inout) :: qwz(2)
|
||||
integer(idp), intent(in) :: key
|
||||
real(dp), intent(in) :: p(:), u, x1, y1, x2, y2
|
||||
integer(idp) :: i, pstart
|
||||
pstart = pst(1, key)
|
||||
do i = 1, pst(2, key)
|
||||
qwz(1) = qwz(1) + qw_uee_monom(u, x1, y1, x2, y2, i)*p(pstart + (i - 1))
|
||||
qwz(2) = qwz(2) + qz_uee_monom(u, x1, y1, x2, y2, i)*p(pstart + (i - 1))
|
||||
end do
|
||||
end subroutine qwz_uee
|
||||
|
||||
subroutine qwz_uaee(qwz, p, key, u, a, x1, y1, x2, y2)
|
||||
use select_monom_mod, only: qw_uaee_monom, qz_uaee_monom
|
||||
real(dp), intent(inout) :: qwz(2)
|
||||
integer(idp), intent(in) :: key
|
||||
real(dp), intent(in) :: p(:), u, a, x1, y1, x2, y2
|
||||
integer(idp) :: i, pstart
|
||||
pstart = pst(1, key)
|
||||
do i = 1, pst(2, key)
|
||||
qwz(1) = qwz(1) + qw_uaee_monom(u, a, x1, y1, x2, y2, i)*p(pstart + (i - 1))
|
||||
qwz(2) = qwz(2) + qz_uaee_monom(u, a, x1, y1, x2, y2, i)*p(pstart + (i - 1))
|
||||
end do
|
||||
end subroutine qwz_uaee
|
||||
|
||||
end module diab_pes
|
||||
|
|
@ -1,92 +0,0 @@
|
|||
!Programm evaluating the model for a given set of coordinates
|
||||
program surface
|
||||
use accuracy_constants, only: dp
|
||||
use surface_mod
|
||||
use ctrans_mod, only: int2kart, sq2, sq3, sq6
|
||||
implicit none
|
||||
real(dp), dimension(:), allocatable :: p
|
||||
real(dp), dimension(9) :: x
|
||||
real(dp), dimension(4, 4) :: w, u
|
||||
real(dp), dimension(4) :: e
|
||||
integer :: k,l
|
||||
real(dp), parameter, dimension(6) :: scale_max = [10, 4, 4, 130, 130, 360]
|
||||
real(dp), parameter, dimension(6) :: scale_fact = [1/sq3, 1/sq6, 1/sq2, 1/sq6, 1/sq2, 1._dp]
|
||||
!initialize surface
|
||||
call init_surface(p)
|
||||
x = 0.0_dp
|
||||
!scan the surface
|
||||
do k = 1, 6
|
||||
call ak_scan()
|
||||
end do
|
||||
call H_NH2()
|
||||
|
||||
do k=1,6-1
|
||||
do l=k+1,6
|
||||
call e_2d(k, l)
|
||||
end do
|
||||
end do
|
||||
contains
|
||||
|
||||
subroutine ak_scan()
|
||||
integer, parameter :: n = 1000
|
||||
integer :: i
|
||||
real(dp) :: sym(6)
|
||||
integer :: file_id
|
||||
character(len=100) :: file_name
|
||||
write (file_name, '(A,i0,A)') 'surface_a', k, '.dat'
|
||||
open (newunit=file_id, file=trim(adjustl(file_name)))
|
||||
sym = 0.0_dp
|
||||
do i = -n, n
|
||||
sym(k) = 0.0_dp + scale_max(k)/real(n)*i
|
||||
call int2kart(sym*scale_fact, x)
|
||||
call eval_surface(e, w, u, x, p)
|
||||
write (file_id, '(*(F20.14))') sym, x, e
|
||||
end do
|
||||
close (file_id)
|
||||
end subroutine ak_scan
|
||||
|
||||
!subroutine to scan single H dissociation
|
||||
subroutine H_NH2()
|
||||
integer, parameter :: n = 1000
|
||||
integer :: i
|
||||
real(dp) :: sym(6)
|
||||
integer :: file_id
|
||||
character(len=100) :: file_name
|
||||
file_name = 'H+NH2+.dat'
|
||||
open (newunit=file_id, file=trim(adjustl(file_name)))
|
||||
sym = 0.0_dp
|
||||
do i = -n, n
|
||||
sym(1) = 0.0_dp + scale_max(2)/real(n)*i
|
||||
sym(2) = 0.0_dp + scale_max(2)/real(n)*i
|
||||
call int2kart(sym*scale_fact, x)
|
||||
call eval_surface(e, w, u, x, p)
|
||||
write (file_id, '(*(F20.14))') sym, x, e
|
||||
end do
|
||||
close (file_id)
|
||||
end subroutine H_NH2
|
||||
|
||||
subroutine e_2d(d1, d2)
|
||||
integer, parameter :: n = 200
|
||||
integer, intent(in) :: d1, d2
|
||||
integer :: i, j
|
||||
real(dp) :: sym(6)
|
||||
integer :: file_id
|
||||
character(len=100) :: file_name
|
||||
write (file_name, '(A,i0,A,i0,A)') 'surface_2d_', d1, '_', d2, '.dat'
|
||||
open (newunit=file_id, file=trim(adjustl(file_name)))
|
||||
sym = 0.0_dp
|
||||
do i = -n, n
|
||||
do j = -n, n
|
||||
sym(d1) = 0.0_dp + scale_max(d1)/real(n)*i
|
||||
sym(d2) = 0.0_dp + scale_max(d2)/real(n)*j
|
||||
call int2kart(sym*scale_fact, x)
|
||||
call eval_surface(e, w, u, x, p)
|
||||
write (file_id, '(*(F20.14))') sym, x, e
|
||||
end do
|
||||
write (file_id, '(A)') ''
|
||||
end do
|
||||
close (file_id)
|
||||
end subroutine e_2d
|
||||
|
||||
end program surface
|
||||
|
||||
File diff suppressed because it is too large
Load Diff
|
|
@ -1,575 +0,0 @@
|
|||
! Module contains the spherical harmonics up to l=5 m=-l,..,0,..,l listed on https://en.wikipedia.org/wiki/Table_of_spherical_harmonics from 19.07.2022
|
||||
! the functions are implementde by calling switch case function for given m or l value and return the corresdpondig value for given theta and phi
|
||||
! the functions are split for diffrent l values and are named by P_lm.
|
||||
! example for l=1 and m=-1 the realpart of the spherical harmonic for given theta and phi
|
||||
! is returned by calling Re_Y_lm(1,-1,theta,phi) which itself calls the corresponding function P_1m(m,theta) and multilpies it by cos(m*phi) to account for the real part of exp(m*phi*i)
|
||||
! Attention the legendre polynoms are shifted to account for the missing zero order term in spherical harmonic expansions
|
||||
module sphericalharmonics_mod
|
||||
use accuracy_constants, only: dp, idp
|
||||
implicit none
|
||||
real(kind=dp), parameter :: PI = 4.0_dp * atan( 1.0_dp )
|
||||
contains
|
||||
!----------------------------------------------------------------------------------------------------
|
||||
function Y_lm( l , m , theta , phi ) result( y )
|
||||
integer(kind=idp), intent( in ) :: l , m
|
||||
real(kind=dp), intent( in ) :: theta , phi
|
||||
real(kind=dp) y
|
||||
character(len=70) :: errmesg
|
||||
select case ( l )
|
||||
case (1)
|
||||
y = Y_1m( m , theta , phi )
|
||||
case (2)
|
||||
y = Y_2m( m , theta , phi )
|
||||
case (3)
|
||||
y = Y_3m( m , theta , phi )
|
||||
case (4)
|
||||
y = Y_4m( m , theta , phi )
|
||||
case (5)
|
||||
y = Y_5m( m , theta , phi )
|
||||
case default
|
||||
write(errmesg,'(A,i0)')&
|
||||
&'order of spherical harmonics not implemented', l
|
||||
error stop 'error in spherical harmonics' !error stop errmesg
|
||||
end select
|
||||
end function Y_lm
|
||||
!----------------------------------------------------------------------------------------------------
|
||||
function Re_Y_lm( l , m , theta , phi ) result( y )
|
||||
integer(kind=idp), intent( in ) :: l , m
|
||||
real(kind=dp), intent( in ) :: theta , phi
|
||||
real(kind=dp) y
|
||||
character(len=70) :: errmesg
|
||||
select case ( l )
|
||||
case (1)
|
||||
y = P_1m( m , theta ) * cos(m*phi)
|
||||
case (2)
|
||||
y = P_2m( m , theta ) * cos(m*phi)
|
||||
case (3)
|
||||
y = P_3m( m , theta ) * cos(m*phi)
|
||||
case (4)
|
||||
y = P_4m( m , theta ) * cos(m*phi)
|
||||
case (5)
|
||||
y = P_5m( m , theta ) * cos(m*phi)
|
||||
case (6)
|
||||
y = P_6m( m , theta ) * cos(m*phi)
|
||||
case default
|
||||
write(errmesg,'(A,i0)')&
|
||||
&'order of spherical harmonics not implemented', l
|
||||
error stop 'error in spherical harmonics' !error stop errmesg
|
||||
end select
|
||||
end function Re_Y_lm
|
||||
!----------------------------------------------------------------------------------------------------
|
||||
function Im_Y_lm( l , m , theta , phi ) result( y )
|
||||
integer(kind=idp), intent( in ) :: l , m
|
||||
real(kind=dp), intent( in ) :: theta , phi
|
||||
real(kind=dp) y
|
||||
character(len=70) :: errmesg
|
||||
select case ( l )
|
||||
case (1)
|
||||
y = P_1m( m , theta ) * sin(m*phi)
|
||||
case (2)
|
||||
y = P_2m( m , theta ) * sin(m*phi)
|
||||
case (3)
|
||||
y = P_3m( m , theta ) * sin(m*phi)
|
||||
case (4)
|
||||
y = P_4m( m , theta ) * sin(m*phi)
|
||||
case (5)
|
||||
y = P_5m( m , theta ) * sin(m*phi)
|
||||
case (6)
|
||||
y = P_6m( m , theta ) * sin(m*phi)
|
||||
case default
|
||||
write(errmesg,'(a,i0)')&
|
||||
&'order of spherical harmonics not implemented',l
|
||||
error stop 'error in spherical harmonics' !error stop errmesg
|
||||
end select
|
||||
end function Im_Y_lm
|
||||
|
||||
!----------------------------------------------------------------------------------------------------
|
||||
!----------------------------------------------------------------------------------------------------
|
||||
function Y_1m( m , theta , phi ) result( y )
|
||||
integer(kind=idp),intent( in ):: m
|
||||
real(kind=dp),intent( in ):: theta , phi
|
||||
real(kind=dp) y
|
||||
character(len=70) :: errmesg
|
||||
select case ( m )
|
||||
case (-1)
|
||||
y = 0.5_dp*sqrt(3.0_dp/(PI*2.0_dp))*sin(theta)*cos(phi)
|
||||
|
||||
case (0)
|
||||
y = 0.5_dp*sqrt(3.0_dp/PI)*cos(theta)
|
||||
|
||||
case (1)
|
||||
y = -0.5_dp*sqrt(3.0_dp/(PI*2.0_dp))*sin(theta)*cos(phi)
|
||||
|
||||
case default
|
||||
write(errmesg,'(a,i0)') 'in y_1m given m not logic, ', m
|
||||
error stop 'error in spherical harmonics' !error stop errmesg
|
||||
end select
|
||||
end function Y_1m
|
||||
!----------------------------------------------------------------------------------------------------
|
||||
function Y_2m(m,theta,phi) result(y)
|
||||
integer(kind=idp),intent(in):: m
|
||||
real(kind=dp),intent(in):: theta,phi
|
||||
real(kind=dp) y
|
||||
character(len=70) :: errmesg
|
||||
select case (m)
|
||||
case (-2)
|
||||
y=0.25_dp*sqrt(15.0_dp/(PI*2.0_dp))&
|
||||
&*sin(theta)**2*cos(2.0_dp*phi)
|
||||
|
||||
case (-1)
|
||||
y=0.5_dp*sqrt(15.0_dp/(PI*2.0_dp))&
|
||||
&*sin(theta)*cos(theta)*cos(phi)
|
||||
|
||||
case (0)
|
||||
y=0.25_dp*sqrt(5.0_dp/PI)&
|
||||
&*(3.0_dp*cos(theta)**2-1.0_dp)
|
||||
|
||||
case (1)
|
||||
y=-0.5_dp*sqrt(15.0_dp/(PI*2.0_dp))&
|
||||
&*sin(theta)*cos(theta)*cos(phi)
|
||||
|
||||
case (2)
|
||||
y=0.25_dp*sqrt(15.0_dp/(PI*2.0_dp))&
|
||||
&*sin(theta)**2*cos(2.0_dp*phi)
|
||||
|
||||
case default
|
||||
write(errmesg,'(A,i0)')'in y_2m given m not logic, ', m
|
||||
error stop 'error in spherical harmonics' !error stop errmesg
|
||||
|
||||
end select
|
||||
end function Y_2m
|
||||
!----------------------------------------------------------------------------------------------------
|
||||
function Y_3m(m,theta,phi) result(y)
|
||||
integer(kind=idp), intent(in) :: m
|
||||
real(kind=dp), intent(in) :: theta,phi
|
||||
real(kind=dp) y
|
||||
character(len=70) :: errmesg
|
||||
select case (m)
|
||||
case (-3)
|
||||
y=0.125_dp*sqrt(35.0_dp/PI)&
|
||||
&*sin(theta)**3*cos(3.0_dp*phi)
|
||||
|
||||
case (-2)
|
||||
y=0.25_dp*sqrt(105.0_dp/(PI*2.0_dp))&
|
||||
&*sin(theta)**2*cos(theta)*cos(2.0_dp*phi)
|
||||
|
||||
case (-1)
|
||||
y=0.125_dp*sqrt(21.0_dp/(PI))&
|
||||
&*sin(theta)*(5.0_dp*cos(theta)**2-1.0_dp)*cos(phi)
|
||||
|
||||
case (0)
|
||||
y=0.25_dp*sqrt(7.0_dp/PI)&
|
||||
&*(5.0_dp*cos(theta)**3-3.0_dp*cos(theta))
|
||||
|
||||
case (1)
|
||||
y=-0.125_dp*sqrt(21.0_dp/(PI))&
|
||||
&*sin(theta)*(5.0_dp*cos(theta)**2-1.0_dp)*cos(phi)
|
||||
|
||||
case (2)
|
||||
y=0.25_dp*sqrt(105.0_dp/(PI*2.0_dp))&
|
||||
&*sin(theta)**2*cos(theta)*cos(2.0_dp*phi)
|
||||
|
||||
case (3)
|
||||
y=-0.125_dp*sqrt(35.0_dp/PI)&
|
||||
&*sin(theta)**3*cos(3.0_dp*phi)
|
||||
|
||||
case default
|
||||
write(errmesg,'(A,i0)')'in y_3m given m not logic, ', m
|
||||
error stop 'error in spherical harmonics' !error stop errmesg
|
||||
|
||||
end select
|
||||
end function Y_3m
|
||||
!----------------------------------------------------------------------------------------------------
|
||||
function Y_4m(m,theta,phi) result(y)
|
||||
integer(kind=idp), intent(in) :: m
|
||||
real(kind=dp), intent(in) :: theta,phi
|
||||
real(kind=dp) y
|
||||
character(len=70) :: errmesg
|
||||
select case (m)
|
||||
case (-4)
|
||||
y=(3.0_dp/16.0_dp)*sqrt(35.0_dp/2.0_dp*PI)&
|
||||
&*sin(theta)**4*cos(4.0_dp*phi)
|
||||
|
||||
case (-3)
|
||||
y=0.375_dp*sqrt(35.0_dp/PI)&
|
||||
&*sin(theta)**3*cos(theta)*cos(3.0_dp*phi)
|
||||
|
||||
case (-2)
|
||||
y=0.375_dp*sqrt(5.0_dp/(PI*2.0_dp))&
|
||||
&*sin(theta)**2&
|
||||
&*(7.0_dp*cos(theta)**2-1)*cos(2.0_dp*phi)
|
||||
|
||||
case (-1)
|
||||
y=0.375_dp*sqrt(5.0_dp/(PI))&
|
||||
&*sin(theta)*(7.0_dp*cos(theta)**3&
|
||||
&-3.0_dp*cos(theta))*cos(phi)
|
||||
|
||||
case (0)
|
||||
y=(3.0_dp/16.0_dp)/sqrt(PI)&
|
||||
&*(35.0_dp*cos(theta)**4&
|
||||
&-30.0_dp*cos(theta)**2+3.0_dp)
|
||||
|
||||
case (1)
|
||||
y=-0.375_dp*sqrt(5.0_dp/(PI))&
|
||||
&*sin(theta)*(7.0_dp*cos(theta)**3&
|
||||
&-3.0_dp*cos(theta))*cos(phi)
|
||||
|
||||
case (2)
|
||||
y=0.375_dp*sqrt(5.0_dp/(PI*2.0_dp))&
|
||||
&*sin(theta)**2*(7.0_dp*cos(theta)**2-1.0_dp)&
|
||||
&*cos(2*phi)
|
||||
|
||||
case (3)
|
||||
y=-0.375_dp*sqrt(35.0_dp/PI)&
|
||||
&*sin(theta)**3*cos(theta)*cos(3.0_dp*phi)
|
||||
|
||||
case (4)
|
||||
y=(3.0_dp/16.0_dp)*sqrt(35.0_dp/2.0_dp*PI)&
|
||||
&*sin(theta)**4*cos(4.0_dp*phi)
|
||||
|
||||
case default
|
||||
write(errmesg,'(a,i0)')'in y_4m given m not logic, ', m
|
||||
error stop 'error in spherical harmonics' !error stop errmesg
|
||||
|
||||
end select
|
||||
end function Y_4m
|
||||
!----------------------------------------------------------------------------------------------------
|
||||
function Y_5m(m,theta,phi) result(y)
|
||||
integer(kind=idp), intent(in) :: m
|
||||
real(kind=dp), intent(in) :: theta,phi
|
||||
real(kind=dp) y
|
||||
character(len=70) :: errmesg
|
||||
select case (m)
|
||||
case (-5)
|
||||
y=(3.0_dp/32.0_dp)*sqrt(77.0_dp/PI)&
|
||||
&*sin(theta)**5*cos(5*phi)
|
||||
|
||||
case (-4)
|
||||
y=(3.0_dp/16.0_dp)*sqrt(385.0_dp/2.0_dp*PI)&
|
||||
&*sin(theta)**4*cos(theta)*cos(4*phi)
|
||||
|
||||
case (-3)
|
||||
y=(1.0_dp/32.0_dp)*sqrt(385.0_dp/PI)&
|
||||
&*sin(theta)**3*(9*cos(theta)**2-1.0_dp)*cos(3*phi)
|
||||
|
||||
case (-2)
|
||||
y=0.125*sqrt(1155.0_dp/(PI*2.0_dp))&
|
||||
&*sin(theta)**2*(3*cos(theta)**3-cos(theta))*cos(2*phi)
|
||||
|
||||
case (-1)
|
||||
y=(1.0_dp/16.0_dp)*sqrt(165.0_dp/(2.0_dp*PI))&
|
||||
&*sin(theta)*(21.0_dp*cos(theta)**4&
|
||||
&-14.0_dp*cos(theta)**2+1.0_dp)*cos(phi)
|
||||
|
||||
case (0)
|
||||
y=(1.0_dp/16.0_dp)/sqrt(11.0_dp/PI)&
|
||||
&*(63.0_dp*cos(theta)**5-70.0_dp*cos(theta)**3&
|
||||
&+15.0_dp*cos(theta))
|
||||
|
||||
case (1)
|
||||
y=(-1.0_dp/16.0_dp)*sqrt(165.0_dp/(2.0_dp*PI))&
|
||||
&*sin(theta)*(21.0_dp*cos(theta)**4&
|
||||
&-14.0_dp*cos(theta)**2+1.0_dp)*cos(phi)
|
||||
|
||||
case (2)
|
||||
y=0.125*sqrt(1155.0_dp/(PI*2.0_dp))&
|
||||
&*sin(theta)**2*(3*cos(theta)**3-cos(theta))*cos(2*phi)
|
||||
|
||||
case (3)
|
||||
y=(-1.0_dp/32.0_dp)*sqrt(385.0_dp/PI)&
|
||||
&*sin(theta)**3*(9.0_dp*cos(theta)**2-1.0_dp)&
|
||||
&*cos(3.0_dp*phi)
|
||||
|
||||
case (4)
|
||||
y=(3.0_dp/16.0_dp)*sqrt(385.0_dp/2.0_dp*PI)&
|
||||
&*sin(theta)**4*cos(theta)*cos(4.0_dp*phi)
|
||||
|
||||
case (5)
|
||||
y=(-3.0_dp/32.0_dp)*sqrt(77.0_dp/PI)&
|
||||
&*sin(theta)**5*cos(5.0_dp*phi)
|
||||
|
||||
case default
|
||||
write(errmesg,'(A,i0)')'in y_5m given m not logic, ', m
|
||||
error stop 'error in spherical harmonics' !error stop errmesg
|
||||
|
||||
end select
|
||||
end function Y_5m
|
||||
!----------------------------------------------------------------------------------------------------
|
||||
function P_1m( m , theta ) result( y )
|
||||
! >Function returns the value of the corresponding normalized Associated legendre polynom for l=1 and given m and theta
|
||||
integer(kind=idp),intent( in ):: m
|
||||
real(kind=dp),intent( in ):: theta
|
||||
real(kind=dp) y
|
||||
character(len=70) :: errmesg
|
||||
select case ( m )
|
||||
case (-1)
|
||||
y = 0.5_dp*sqrt(3.0_dp/(PI*2.0_dp))*sin(theta)
|
||||
|
||||
case (0)
|
||||
y = 0.5_dp*sqrt(3.0_dp/PI)*(cos(theta)-1.0_dp) ! -1 is subtracted to shift so that for theta=0 y=0
|
||||
|
||||
case (1)
|
||||
y = -0.5_dp*sqrt(3.0_dp/(PI*2.0_dp))*sin(theta)
|
||||
|
||||
case default
|
||||
write(errmesg,'(A,i0)')'in p_1m given m not logic, ', m
|
||||
error stop 'error in spherical harmonics' !error stop errmesg
|
||||
|
||||
end select
|
||||
end function P_1m
|
||||
!----------------------------------------------------------------------------------------------------
|
||||
function P_2m( m , theta ) result( y )
|
||||
! >Function returns the value of the corresponding normalized Associated legendre polynom for l=2 and given m and theta
|
||||
integer(kind=idp),intent(in):: m
|
||||
real(kind=dp),intent(in):: theta
|
||||
real(kind=dp) y
|
||||
character(len=70) :: errmesg
|
||||
select case ( m )
|
||||
case (-2)
|
||||
y=0.25_dp*sqrt(15.0_dp/(PI*2.0_dp))&
|
||||
&*sin(theta)**2
|
||||
|
||||
case (-1)
|
||||
y=0.5_dp*sqrt(15.0_dp/(PI*2.0_dp))&
|
||||
&*sin(theta)*cos(theta)
|
||||
|
||||
case (0)
|
||||
y = (3.0_dp*cos(theta)**2-1.0_dp)
|
||||
y = y - 2.0_dp !2.0 is subtracted to shift so that for theta=0 y=0
|
||||
y = y * 0.25_dp*sqrt(5.0_dp/PI) ! normalize
|
||||
|
||||
case (1)
|
||||
y = -0.5_dp*sqrt(15.0_dp/(PI*2.0_dp))&
|
||||
&*sin(theta)*cos(theta)
|
||||
|
||||
case (2)
|
||||
y = 0.25_dp*sqrt(15.0_dp/(PI*2.0_dp))&
|
||||
&*sin(theta)**2
|
||||
|
||||
case default
|
||||
write(errmesg,'(A,i0)')'in p_2m given m not logic, ', m
|
||||
error stop 'error in spherical harmonics' !error stop errmesg
|
||||
|
||||
end select
|
||||
end function P_2m
|
||||
!----------------------------------------------------------------------------------------------------
|
||||
function P_3m( m , theta ) result( y )
|
||||
! >Function returns the value of the corresponding normalized Associated legendre polynom for l=3 and given m and theta
|
||||
integer(kind=idp), intent(in) :: m
|
||||
real(kind=dp), intent(in) :: theta
|
||||
real(kind=dp) y
|
||||
character(len=70) :: errmesg
|
||||
select case ( m )
|
||||
case (-3)
|
||||
y=0.125_dp*sqrt(35.0_dp/PI)&
|
||||
&*sin(theta)**3
|
||||
|
||||
case (-2)
|
||||
y=0.25_dp*sqrt(105.0_dp/(PI*2.0_dp))&
|
||||
&*sin(theta)**2*cos(theta)
|
||||
|
||||
case (-1)
|
||||
y=0.125_dp*sqrt(21.0_dp/(PI))&
|
||||
&*sin(theta)*(5*cos(theta)**2-1.0_dp)
|
||||
|
||||
case (0)
|
||||
y=(5.0_dp*cos(theta)**3-3*cos(theta))
|
||||
y=y-2.0_dp ! 2.0 is subtracted to shift so that for theta=0 y=0
|
||||
y=y*0.25_dp*sqrt(7.0_dp/PI) ! normalize
|
||||
|
||||
case (1)
|
||||
y=-0.125_dp*sqrt(21.0_dp/(PI))&
|
||||
&*sin(theta)*(5.0_dp*cos(theta)**2-1.0_dp)
|
||||
|
||||
case (2)
|
||||
y=0.25*sqrt(105.0_dp/(PI*2.0_dp))&
|
||||
&*sin(theta)**2*cos(theta)
|
||||
|
||||
case (3)
|
||||
y=-0.125*sqrt(35.0_dp/PI)&
|
||||
&*sin(theta)**3
|
||||
|
||||
case default
|
||||
write(errmesg,'(A,i0)')'in p_3m given m not logic, ', m
|
||||
error stop 'error in spherical harmonics' !error stop errmesg
|
||||
|
||||
end select
|
||||
end function P_3m
|
||||
!----------------------------------------------------------------------------------------------------
|
||||
function P_4m(m,theta) result(y)
|
||||
! >Function returns the value of the corresponding normalized Associated legendre polynom for l=4 and given m and theta
|
||||
integer(kind=idp), intent(in) :: m
|
||||
real(kind=dp), intent(in) :: theta
|
||||
real(kind=dp) y
|
||||
character(len=70) :: errmesg
|
||||
select case ( m )
|
||||
case (-4)
|
||||
y=(3.0_dp/16.0_dp)*sqrt(35.0_dp/2.0_dp*PI)&
|
||||
&*sin(theta)**4
|
||||
|
||||
case (-3)
|
||||
y=0.375*sqrt(35.0_dp/PI)&
|
||||
&*sin(theta)**3*cos(theta)
|
||||
|
||||
case (-2)
|
||||
y=0.375*sqrt(5.0_dp/(PI*2.0_dp))&
|
||||
&*sin(theta)**2*(7*cos(theta)**2-1)
|
||||
|
||||
case (-1)
|
||||
y=0.375*sqrt(5.0_dp/(PI))&
|
||||
&*sin(theta)*(7*cos(theta)**3-3*cos(theta))
|
||||
|
||||
|
||||
case (0)
|
||||
y=(35*cos(theta)**4-30*cos(theta)**2+3)
|
||||
y = y - 8.0_dp !8.0 is subtracted to shift so that for theta=0 y=0
|
||||
y = y * (3.0_dp/16.0_dp)/sqrt(PI)
|
||||
|
||||
case (1)
|
||||
y=-0.375*sqrt(5.0_dp/(PI))&
|
||||
&*sin(theta)*(7*cos(theta)**3-3*cos(theta))
|
||||
|
||||
case (2)
|
||||
y=0.375*sqrt(5.0_dp/(PI*2.0_dp))&
|
||||
&*sin(theta)**2*(7*cos(theta)**2-1)
|
||||
|
||||
case (3)
|
||||
y=-0.375*sqrt(35.0_dp/PI)&
|
||||
&*sin(theta)**3*cos(theta)
|
||||
|
||||
case (4)
|
||||
y=(3.0_dp/16.0_dp)*sqrt(35.0_dp/2.0_dp*PI)&
|
||||
&*sin(theta)**4
|
||||
|
||||
case default
|
||||
write(errmesg,'(A,i0)')'in p_4m given m not logic, ', m
|
||||
error stop 'error in spherical harmonics' !error stop errmesg
|
||||
|
||||
end select
|
||||
end function P_4m
|
||||
!----------------------------------------------------------------------------------------------------
|
||||
function P_5m(m,theta) result(y)
|
||||
! >Function returns the value of the corresponding normalized Associated legendre polynom for l=5 and given m and theta
|
||||
integer(kind=idp), intent(in) :: m
|
||||
real(kind=dp), intent(in) :: theta
|
||||
real(kind=dp) y
|
||||
character(len=70) :: errmesg
|
||||
select case ( m )
|
||||
case (-5)
|
||||
y=(3.0_dp/32.0_dp)*sqrt(77.0_dp/PI)&
|
||||
&*sin(theta)**5
|
||||
|
||||
case (-4)
|
||||
y=(3.0_dp/16.0_dp)*sqrt(385.0_dp/2.0_dp*PI)&
|
||||
&*sin(theta)**4*cos(theta)
|
||||
|
||||
case (-3)
|
||||
y=(1.0_dp/32.0_dp)*sqrt(385.0_dp/PI)&
|
||||
&*sin(theta)**3*(9*cos(theta)**2-1.0_dp)
|
||||
|
||||
case (-2)
|
||||
y=0.125*sqrt(1155.0_dp/(PI*2.0_dp))&
|
||||
&*sin(theta)**2*(3*cos(theta)**3-cos(theta))
|
||||
|
||||
case (-1)
|
||||
y=(1.0_dp/16.0_dp)*sqrt(165.0_dp/(2.0_dp*PI))&
|
||||
&*sin(theta)*(21*cos(theta)**4-14*cos(theta)**2+1)
|
||||
|
||||
|
||||
case (0)
|
||||
y = (63*cos(theta)**5-70*cos(theta)**3+15*cos(theta))
|
||||
y = y - 8.0_dp !8.0 is subtracted to shift so that for theta=0 y=0
|
||||
y = y * (1.0_dp/16.0_dp)/sqrt(11.0_dp/PI)
|
||||
|
||||
case (1)
|
||||
y=(-1.0_dp/16.0_dp)*sqrt(165.0_dp/(2.0_dp*PI))&
|
||||
&*sin(theta)*(21*cos(theta)**4-14*cos(theta)**2+1)
|
||||
|
||||
case (2)
|
||||
y=0.125*sqrt(1155.0_dp/(PI*2.0_dp))&
|
||||
&*sin(theta)**2*(3*cos(theta)**3-cos(theta))
|
||||
|
||||
case (3)
|
||||
y=(-1.0_dp/32.0_dp)*sqrt(385.0_dp/PI)&
|
||||
&*sin(theta)**3*(9*cos(theta)**2-1.0_dp)
|
||||
|
||||
case (4)
|
||||
y=(3.0_dp/16.0_dp)*sqrt(385.0_dp/2.0_dp*PI)&
|
||||
&*sin(theta)**4*cos(theta)
|
||||
|
||||
case (5)
|
||||
y=(-3.0_dp/32.0_dp)*sqrt(77.0_dp/PI)&
|
||||
&*sin(theta)**5
|
||||
|
||||
case default
|
||||
write(errmesg,'(A,i0)')'in p_5m given m not logic, ', m
|
||||
error stop 'error in spherical harmonics' !error stop errmesg
|
||||
|
||||
end select
|
||||
end function P_5m
|
||||
!----------------------------------------------------------------------------------------------------
|
||||
function P_6m(m,theta) result(y)
|
||||
! >Function returns the value of the corresponding normalized Associated legendre polynom for l=6 and given m and theta
|
||||
integer(kind=idp), intent(in) :: m
|
||||
real(kind=dp), intent(in) :: theta
|
||||
real(kind=dp):: y
|
||||
character(len=70) :: errmesg
|
||||
select case ( m )
|
||||
case (-6)
|
||||
y = (1.0_dp/64.0_dp)*sqrt(3003.0_dp/PI)&
|
||||
&* sin(theta)**6
|
||||
case (-5)
|
||||
y = (3.0_dp/32.0_dp)*sqrt(1001.0_dp/PI)&
|
||||
&* sin(theta)**5&
|
||||
&* cos(theta)
|
||||
case (-4)
|
||||
y= (3.0_dp/32.0_dp)*sqrt(91.0_dp/(2.0_dp*PI))&
|
||||
&* sin(theta)**4&
|
||||
&* (11*cos(theta)**2 - 1 )
|
||||
case (-3)
|
||||
y= (1.0_dp/32.0_dp)*sqrt(1365.0_dp/PI)&
|
||||
&* sin(theta)**3&
|
||||
&* (11*cos(theta)**3 - 3*cos(theta) )
|
||||
case (-2)
|
||||
y= (1.0_dp/64.0_dp)*sqrt(1365.0_dp/PI)&
|
||||
&* sin(theta)**2&
|
||||
&* (33*cos(theta)**4 - 18*cos(theta)**2 + 1 )
|
||||
case (-1)
|
||||
y= (1.0_dp/16.0_dp)*sqrt(273.0_dp/(2.0_dp*PI))&
|
||||
&* sin(theta)&
|
||||
&* (33*cos(theta)**5 - 30*cos(theta)**3 + 5*cos(theta) )
|
||||
case (0)
|
||||
y = 231*cos(theta)**6 - 315*cos(theta)**4 + 105*cos(theta)**2-5
|
||||
y = y - 16.0_dp !16.0 is subtracted to shift so that for theta=0 y=0
|
||||
y = y * (1.0_dp/32.0_dp)*sqrt(13.0_dp/PI)
|
||||
case (1)
|
||||
y= -(1.0_dp/16.0_dp)*sqrt(273.0_dp/(2.0_dp*PI))&
|
||||
&* sin(theta)&
|
||||
&* (33*cos(theta)**5 - 30*cos(theta)**3 + 5*cos(theta) )
|
||||
case (2)
|
||||
y= (1.0_dp/64.0_dp)*sqrt(1365.0_dp/PI)&
|
||||
&* sin(theta)**2&
|
||||
&* (33*cos(theta)**4 - 18*cos(theta)**2 + 1 )
|
||||
case (3)
|
||||
y= -(1.0_dp/32.0_dp)*sqrt(1365.0_dp/PI)&
|
||||
&* sin(theta)**3&
|
||||
&* (11*cos(theta)**3 - 3*cos(theta) )
|
||||
case (4)
|
||||
y= (3.0_dp/32.0_dp)*sqrt(91.0_dp/(2.0_dp*PI))&
|
||||
&* sin(theta)**4&
|
||||
&* (11*cos(theta)**2 - 1 )
|
||||
case (5)
|
||||
y= -(3.0_dp/32.0_dp)*sqrt(1001.0_dp/PI)&
|
||||
&* sin(theta)**5 * cos(theta)
|
||||
case (6)
|
||||
y = (1.0_dp/64.0_dp)*sqrt(3003.0_dp/PI)&
|
||||
&* sin(theta)**6
|
||||
case default
|
||||
write(errmesg,'(A,i0)')'in p_6m given m not logic, ', m
|
||||
error stop 'error in spherical harmonics' !error stop errmesg
|
||||
|
||||
end select
|
||||
end function P_6m
|
||||
!----------------------------------------------------------------------------------------------------
|
||||
|
||||
end module
|
||||
|
|
@ -1,71 +0,0 @@
|
|||
module surface_mod
|
||||
use accuracy_constants, only: dp
|
||||
implicit none
|
||||
private
|
||||
public eval_surface
|
||||
contains
|
||||
subroutine eval_surface(e, w, u, x1, p)
|
||||
use ctrans_pes_mod, only: ctrans_pes
|
||||
use diab_pes, only: pote
|
||||
use accuracy_constants, only: dp, idp
|
||||
use dim_parameter, only: ndiab
|
||||
implicit none
|
||||
real(dp), dimension(:, :), intent(out) :: w, u
|
||||
real(dp), dimension(:), intent(out) :: e
|
||||
real(dp), dimension(:), intent(in) :: x1, p
|
||||
real(dp), dimension(size(x1, 1)) :: s, t
|
||||
real(dp), allocatable, dimension(:, :) :: Mat
|
||||
|
||||
!coordinate transformation if needed
|
||||
call ctrans_pes(x1, s, t)
|
||||
write(11,'(*(f18.8))') s
|
||||
block
|
||||
! lapack variables
|
||||
integer(kind=idp), parameter :: lwork = 1000
|
||||
real(kind=dp) work(lwork)
|
||||
integer(kind=idp) info
|
||||
!evaluate model
|
||||
call pote(w, 1, x1, s, t, p, size(p, 1))
|
||||
allocate (Mat, source=w)
|
||||
call dsyev('V', 'U', ndiab, Mat, ndiab, e, work, lwork, info)
|
||||
u(:, :) = Mat(:, :)
|
||||
deallocate (Mat)
|
||||
end block
|
||||
|
||||
end subroutine eval_surface
|
||||
|
||||
! !subroutine init_surface(p)
|
||||
! use dim_parameter, only: ndiab, nstat, ntot, nci ,qn
|
||||
! use parameterkeys, only: parameterkey_read
|
||||
! use fileread_mod, only: get_datfile, internalize_datfile
|
||||
! use io_parameters, only: llen
|
||||
! use accuracy_constants, only: dp
|
||||
! implicit none
|
||||
! real(dp), dimension(:), allocatable, intent(out) :: p
|
||||
! character(len=llen), allocatable, dimension(:) :: infile
|
||||
!
|
||||
! qn = 9
|
||||
! ndiab = 4
|
||||
! nstat = 4
|
||||
! nci = 4
|
||||
! ntot = ndiab + nstat + nci
|
||||
!
|
||||
! block
|
||||
! character(len=:),allocatable :: datnam
|
||||
! integer :: linenum
|
||||
! !get parameter file
|
||||
! call get_datfile(datnam)
|
||||
! !internalize datfile
|
||||
! call internalize_datfile(datnam, infile, linenum, llen)
|
||||
! end block
|
||||
!
|
||||
! !read parameters from file
|
||||
! block
|
||||
! real(dp), dimension(:), allocatable :: p_spread
|
||||
! integer,dimension(:),allocatable :: p_act
|
||||
! integer :: npar
|
||||
! real(dp), parameter :: facspread = 1.0_dp, gspread = 1.0_dp
|
||||
! call parameterkey_read(infile, size(infile, 1), p, p_act, p_spread, npar, gspread, facspread)
|
||||
! end block
|
||||
! end subroutine init_surface
|
||||
end module surface_mod
|
||||
|
|
@ -1,82 +0,0 @@
|
|||
module xy_stretch_lib
|
||||
use accuracy_constants, only: dp,idp
|
||||
implicit none
|
||||
private
|
||||
public eval_surface, init_surface,eval_matrix
|
||||
real(dp), dimension(:), allocatable :: p
|
||||
contains
|
||||
subroutine eval_surface(e, w, u, x1)
|
||||
use ctrans_mod, only: ctrans
|
||||
use diabmodel, only: diab
|
||||
use dim_parameter, only: ndiab
|
||||
implicit none
|
||||
real(dp), dimension(:, :), intent(out) :: w, u
|
||||
real(dp), dimension(:), intent(out) :: e
|
||||
real(dp), dimension(:), intent(in) :: x1
|
||||
real(dp), dimension(size(x1, 1)) :: s, t
|
||||
real(dp), allocatable, dimension(:, :) :: Mat
|
||||
|
||||
!coordinate transformation if needed
|
||||
call ctrans(x1, s, t)
|
||||
|
||||
block
|
||||
! lapack variables
|
||||
integer(kind=idp), parameter :: lwork = 1000
|
||||
real(kind=dp) work(lwork)
|
||||
integer(kind=idp) info
|
||||
!evaluate model
|
||||
call diab(w, 1, x1, s, t, p, size(p, 1))
|
||||
allocate (Mat, source=w)
|
||||
call dsyev('V', 'U', ndiab, Mat, ndiab, e, work, lwork, info)
|
||||
u(:, :) = Mat(:, :)
|
||||
deallocate (Mat)
|
||||
end block
|
||||
|
||||
end subroutine eval_surface
|
||||
|
||||
subroutine eval_matrix(w,x1)
|
||||
use ctrans_mod, only: ctrans
|
||||
use diabmodel, only: diab
|
||||
implicit none
|
||||
real(dp), dimension(:, :), intent(out) :: w
|
||||
real(dp), dimension(:), intent(in) :: x1
|
||||
real(dp), dimension(size(x1, 1)) :: s, t
|
||||
|
||||
!coordinate transformation if needed
|
||||
call ctrans(x1, s, t)
|
||||
call diab(w, 1, x1, s, t, p, size(p, 1))
|
||||
end subroutine eval_matrix
|
||||
|
||||
subroutine init_surface()
|
||||
use dim_parameter, only: ndiab, nstat, ntot, nci ,qn
|
||||
use parameterkeys, only: parameterkey_read
|
||||
use fileread_mod, only: get_datfile, internalize_datfile
|
||||
use io_parameters, only: llen
|
||||
use accuracy_constants, only: dp
|
||||
implicit none
|
||||
character(len=llen), allocatable, dimension(:) :: infile
|
||||
|
||||
qn = 9
|
||||
ndiab = 4
|
||||
nstat = 4
|
||||
nci = 4
|
||||
ntot = ndiab + nstat + nci
|
||||
|
||||
block
|
||||
character(len=:),allocatable :: datnam
|
||||
integer :: linenum
|
||||
datnam = 'xy_stretch.par.save'
|
||||
! datnam = 'umbstr.par.save'
|
||||
call internalize_datfile(datnam, infile, linenum, llen)
|
||||
end block
|
||||
|
||||
!read parameters from file
|
||||
block
|
||||
real(dp), dimension(:), allocatable :: p_spread
|
||||
integer,dimension(:),allocatable :: p_act
|
||||
integer :: npar
|
||||
real(dp), parameter :: facspread = 1.0_dp, gspread = 1.0_dp
|
||||
call parameterkey_read(infile, size(infile, 1), p, p_act, p_spread, npar, gspread, facspread)
|
||||
end block
|
||||
end subroutine init_surface
|
||||
end module xy_stretch_lib
|
||||
|
|
@ -1,82 +0,0 @@
|
|||
module xy_stretch_lib
|
||||
use accuracy_constants, only: dp,idp
|
||||
implicit none
|
||||
private
|
||||
public eval_surface, init_surface,eval_matrix
|
||||
real(dp), dimension(:), allocatable, intent(out) :: p
|
||||
contains
|
||||
subroutine eval_surface(e, w, u, x1, p)
|
||||
use ctrans_mod, only: ctrans
|
||||
use diabmodel, only: diab
|
||||
use dim_parameter, only: ndiab
|
||||
implicit none
|
||||
real(dp), dimension(:, :), intent(out) :: w, u
|
||||
real(dp), dimension(:), intent(out) :: e
|
||||
real(dp), dimension(:), intent(in) :: x1
|
||||
real(dp), dimension(size(x1, 1)) :: s, t
|
||||
real(dp), allocatable, dimension(:, :) :: Mat
|
||||
|
||||
!coordinate transformation if needed
|
||||
call ctrans(x1, s, t)
|
||||
|
||||
block
|
||||
! lapack variables
|
||||
integer(kind=idp), parameter :: lwork = 1000
|
||||
real(kind=dp) work(lwork)
|
||||
integer(kind=idp) info
|
||||
!evaluate model
|
||||
call diab(w, 1, x1, s, t, p, size(p, 1))
|
||||
allocate (Mat, source=w)
|
||||
call dsyev('V', 'U', ndiab, Mat, ndiab, e, work, lwork, info)
|
||||
u(:, :) = Mat(:, :)
|
||||
deallocate (Mat)
|
||||
end block
|
||||
|
||||
end subroutine eval_surface
|
||||
|
||||
subroutine eval_matrix(w,x1, p)
|
||||
use ctrans_mod, only: ctrans
|
||||
use diabmodel, only: diab
|
||||
implicit none
|
||||
real(dp), dimension(:, :), intent(out) :: w
|
||||
real(dp), dimension(:), intent(in) :: x1
|
||||
real(dp), dimension(size(x1, 1)) :: s, t
|
||||
|
||||
!coordinate transformation if needed
|
||||
call ctrans(x1, s, t)
|
||||
call diab(w, 1, x1, s, t, p, size(p, 1))
|
||||
end subroutine eval_matrix
|
||||
|
||||
subroutine init_surface(p)
|
||||
use dim_parameter, only: ndiab, nstat, ntot, nci ,qn
|
||||
use parameterkeys, only: parameterkey_read
|
||||
use fileread_mod, only: get_datfile, internalize_datfile
|
||||
use io_parameters, only: llen
|
||||
use accuracy_constants, only: dp
|
||||
implicit none
|
||||
character(len=llen), allocatable, dimension(:) :: infile
|
||||
|
||||
qn = 9
|
||||
ndiab = 4
|
||||
nstat = 4
|
||||
nci = 4
|
||||
ntot = ndiab + nstat + nci
|
||||
|
||||
block
|
||||
character(len=:),allocatable :: datnam
|
||||
integer :: linenum
|
||||
datnam = 'xy_stretch.par.save'
|
||||
! datnam = 'umbstr.par.save'
|
||||
call internalize_datfile(datnam, infile, linenum, llen)
|
||||
end block
|
||||
|
||||
!read parameters from file
|
||||
block
|
||||
real(dp), dimension(:), allocatable :: p_spread
|
||||
integer,dimension(:),allocatable :: p_act
|
||||
integer :: npar
|
||||
real(dp), parameter :: facspread = 1.0_dp, gspread = 1.0_dp
|
||||
call parameterkey_read(infile, size(infile, 1), p, p_act, p_spread, npar, gspread, facspread)
|
||||
end block
|
||||
end subroutine init_surface
|
||||
end module xy_stretch_lib
|
||||
|
|
@ -1,83 +0,0 @@
|
|||
|
||||
module xyumb_stretch_lib
|
||||
use accuracy_constants, only: dp,idp
|
||||
implicit none
|
||||
private
|
||||
public eval_surface, init_surface,eval_matrix
|
||||
real(dp), dimension(:), allocatable :: p
|
||||
contains
|
||||
subroutine eval_surface(e, w, u, x1)
|
||||
use ctrans_mod, only: ctrans
|
||||
use diabmodel, only: diab
|
||||
use dim_parameter, only: ndiab
|
||||
implicit none
|
||||
real(dp), dimension(:, :), intent(out) :: w, u
|
||||
real(dp), dimension(:), intent(out) :: e
|
||||
real(dp), dimension(:), intent(in) :: x1
|
||||
real(dp), dimension(size(x1, 1)) :: s, t
|
||||
real(dp), allocatable, dimension(:, :) :: Mat
|
||||
|
||||
!coordinate transformation if needed
|
||||
call ctrans(x1, s, t)
|
||||
|
||||
block
|
||||
! lapack variables
|
||||
integer(kind=idp), parameter :: lwork = 1000
|
||||
real(kind=dp) work(lwork)
|
||||
integer(kind=idp) info
|
||||
!evaluate model
|
||||
call diab(w, 1, x1, s, t, p, size(p, 1))
|
||||
allocate (Mat, source=w)
|
||||
call dsyev('V', 'U', ndiab, Mat, ndiab, e, work, lwork, info)
|
||||
u(:, :) = Mat(:, :)
|
||||
deallocate (Mat)
|
||||
end block
|
||||
|
||||
end subroutine eval_surface
|
||||
|
||||
subroutine eval_matrix(w,x1)
|
||||
use ctrans_mod, only: ctrans
|
||||
use diabmodel, only: diab
|
||||
implicit none
|
||||
real(dp), dimension(:, :), intent(out) :: w
|
||||
real(dp), dimension(:), intent(in) :: x1
|
||||
real(dp), dimension(size(x1, 1)) :: s, t
|
||||
|
||||
!coordinate transformation if needed
|
||||
call ctrans(x1, s, t)
|
||||
call diab(w, 1, x1, s, t, p, size(p, 1))
|
||||
end subroutine eval_matrix
|
||||
|
||||
subroutine init_surface()
|
||||
use dim_parameter, only: ndiab, nstat, ntot, nci ,qn
|
||||
use parameterkeys, only: parameterkey_read
|
||||
use fileread_mod, only: get_datfile, internalize_datfile
|
||||
use io_parameters, only: llen
|
||||
use accuracy_constants, only: dp
|
||||
implicit none
|
||||
character(len=llen), allocatable, dimension(:) :: infile
|
||||
|
||||
qn = 9
|
||||
ndiab = 4
|
||||
nstat = 4
|
||||
nci = 4
|
||||
ntot = ndiab + nstat + nci
|
||||
|
||||
block
|
||||
character(len=:),allocatable :: datnam
|
||||
integer :: linenum
|
||||
!datnam = 'xy_stretch.par.save'
|
||||
datnam = 'umbstr.par.save'
|
||||
call internalize_datfile(datnam, infile, linenum, llen)
|
||||
end block
|
||||
|
||||
!read parameters from file
|
||||
block
|
||||
real(dp), dimension(:), allocatable :: p_spread
|
||||
integer,dimension(:),allocatable :: p_act
|
||||
integer :: npar
|
||||
real(dp), parameter :: facspread = 1.0_dp, gspread = 1.0_dp
|
||||
call parameterkey_read(infile, size(infile, 1), p, p_act, p_spread, npar, gspread, facspread)
|
||||
end block
|
||||
end subroutine init_surface
|
||||
end module xyumb_stretch_lib
|
||||
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Reference in New Issue