Upgrade Phagen to 2.2 and 2.3 versions

Thos versions fix a bug in the routine that find zeros
of the wavefunction

src/msspec/phagen/fortran/Makefile

@@ -1,5 +1,6 @@
 
-SRCS   = phagen_scf_2.1_dp.f
+#SRCS   = phagen_scf_2.1_dp.f
+SRCS   = phagen_scf.f
 MAIN_F = main.f
 SO     = libphagen.so
 

src/msspec/phagen/fortran/msxas3.inc

@@ -1,66 +0,0 @@
-c..   dimensions for the program
-      integer     ua_
-      parameter ( nat_     =      1500,
-     $            ua_      =      1500,
-     $            neq_     =        48  )
-C
-C   where :
-c
-c   nat_          maximum number of atoms expected in any
-c                molecule of interest (including an outer
-c                sphere. an even number is suggested).
-c
-c   ua_           maximum number of nda's (unique, or
-c                symmetry-distinct atoms) expected in any
-c                molecule (including an outer sphere).
-c
-c   neq_          maximum number of atoms expected in
-c                any symmetry-equivalent set (including
-c                the nda of the set).
-c
-c...................................................................
-c            dimensioning cont and cont_sub source program 
-c...................................................................
-c
-      integer fl_, rdx_
-c
-      parameter ( rdx_     =  1500,
-     $            lmax_    =  50,
-     $            npss     =  lmax_ + 2,
-     $            fl_       =  2*npss + 1,
-     $            nef_     =  1,
-     $            lexp_    =  10,
-     $            nep_     =  500  )
-c
-c   where :
-c
-c   rdx_          number of points of the linear-log mesh
-c
-c   lmax_         the maximum l-value used on any sphere 
-c                 (suggested value 5 or less if running valence dos section of 
-c                  phagen, 60 when calculating atomic t_l)
-c
-c   nef_          effective number of atoms used in the transition 
-c                 matrix elements of eels. Put = 1 if not doing a eels 
-c                 calculation (suggested value 12)
-c
-c   lexp_         lmax in the expansion of coulomb interaction plus one! temporary
-c
-c   nep_           the maximum number of energy points for which phase
-c                  shifts will be computed.
-c
-c.......................................................................
-c           multiple scattering paths, xn programs dimensioning
-c.......................................................................
-c
-c
-      parameter (natoms=nat_)
-c
-c
-c    where:
-c
-c      natoms  = number of centers in the system
-c
-c
-c...................................................................
-

src/msspec/phagen/fortran/msxas3.inc

@@ -0,0 +1 @@
+phagen_2.2_dp/msxas3.inc

src/msspec/phagen/fortran/msxasc3.inc

@@ -1,27 +0,0 @@
-      logical vinput, nosym
-      character*5 potype
-      character*1 optrsh
-      character*2 edge,charelx,edge1,edge2,potgen,relc
-      character*3 calctype,expmode,eikappr,enunit
-      character*4 coor
-      character*6 norman
-      character*7 ionzst
-      integer absorber,hole,l2h,hole1,hole2
-      dimension nz(natoms)
-      dimension c(natoms,3), rad(natoms), redf(natoms)
-      dimension neqat(natoms)
-      dimension nk0(0:lmax_)
-c.....Warning: when reordering common/options/, reorder also the same common in 
-c.....subroutine inpot
-      common/options/rsh,ovlpfac,vc0,rs0,vinput,absorber,hole,mode,
-     &      ionzst,potype,norman,coor,charelx,edge,potgen,lmax_mode,
-     &      lmaxt,relc,eikappr,optrsh,nosym   
-      common/atoms/c,rad,redf,charge_ion(100),nat,nz,neqat
-c      common/azimuth/lin,lmax
-      common/auger/calctype,expmode,edge1,edge2
-      common/auger1/lin1,lin2,hole1,hole2,l2h
-      common/funit/idat,iwr,iphas,iedl0,iwf
-      common/constant/antoau,ev,pi,pi4,pif,zero,thresh,nk0
-c....................................................................
-c rpot = if real potential is to be used
-c.....................................................................

src/msspec/phagen/fortran/msxasc3.inc

@@ -0,0 +1 @@
+phagen_2.2_dp/msxasc3.inc

src/msspec/phagen/fortran/phagen_2.1_dp/msxas3.inc

@@ -0,0 +1,66 @@
+c..   dimensions for the program
+      integer     ua_
+      parameter ( nat_     =      1500,
+     $            ua_      =      1500,
+     $            neq_     =        48  )
+C
+C   where :
+c
+c   nat_          maximum number of atoms expected in any
+c                molecule of interest (including an outer
+c                sphere. an even number is suggested).
+c
+c   ua_           maximum number of nda's (unique, or
+c                symmetry-distinct atoms) expected in any
+c                molecule (including an outer sphere).
+c
+c   neq_          maximum number of atoms expected in
+c                any symmetry-equivalent set (including
+c                the nda of the set).
+c
+c...................................................................
+c            dimensioning cont and cont_sub source program 
+c...................................................................
+c
+      integer fl_, rdx_
+c
+      parameter ( rdx_     =  1500,
+     $            lmax_    =  50,
+     $            npss     =  lmax_ + 2,
+     $            fl_       =  2*npss + 1,
+     $            nef_     =  1,
+     $            lexp_    =  10,
+     $            nep_     =  500  )
+c
+c   where :
+c
+c   rdx_          number of points of the linear-log mesh
+c
+c   lmax_         the maximum l-value used on any sphere 
+c                 (suggested value 5 or less if running valence dos section of 
+c                  phagen, 60 when calculating atomic t_l)
+c
+c   nef_          effective number of atoms used in the transition 
+c                 matrix elements of eels. Put = 1 if not doing a eels 
+c                 calculation (suggested value 12)
+c
+c   lexp_         lmax in the expansion of coulomb interaction plus one! temporary
+c
+c   nep_           the maximum number of energy points for which phase
+c                  shifts will be computed.
+c
+c.......................................................................
+c           multiple scattering paths, xn programs dimensioning
+c.......................................................................
+c
+c
+      parameter (natoms=nat_)
+c
+c
+c    where:
+c
+c      natoms  = number of centers in the system
+c
+c
+c...................................................................
+

src/msspec/phagen/fortran/phagen_2.1_dp/msxasc3.inc

@@ -0,0 +1,27 @@
+      logical vinput, nosym
+      character*5 potype
+      character*1 optrsh
+      character*2 edge,charelx,edge1,edge2,potgen,relc
+      character*3 calctype,expmode,eikappr,enunit
+      character*4 coor
+      character*6 norman
+      character*7 ionzst
+      integer absorber,hole,l2h,hole1,hole2
+      dimension nz(natoms)
+      dimension c(natoms,3), rad(natoms), redf(natoms)
+      dimension neqat(natoms)
+      dimension nk0(0:lmax_)
+c.....Warning: when reordering common/options/, reorder also the same common in 
+c.....subroutine inpot
+      common/options/rsh,ovlpfac,vc0,rs0,vinput,absorber,hole,mode,
+     &      ionzst,potype,norman,coor,charelx,edge,potgen,lmax_mode,
+     &      lmaxt,relc,eikappr,optrsh,nosym   
+      common/atoms/c,rad,redf,charge_ion(100),nat,nz,neqat
+c      common/azimuth/lin,lmax
+      common/auger/calctype,expmode,edge1,edge2
+      common/auger1/lin1,lin2,hole1,hole2,l2h
+      common/funit/idat,iwr,iphas,iedl0,iwf
+      common/constant/antoau,ev,pi,pi4,pif,zero,thresh,nk0
+c....................................................................
+c rpot = if real potential is to be used
+c.....................................................................

src/msspec/phagen/fortran/phagen_2.1_dp/phagen_scf_2.1_dp.f

@@ -11542,7 +11542,8 @@ c
 c
 c     nuc -  number of points inside nucleus (suggested value 11)
 c
-      nes=50
+c      was nes = 50
+      nes=80 
 c
 c     nes number of attempts in program soldir
 c     differ from desclaux nes=40

src/msspec/phagen/fortran/phagen_2.2_dp/msxas3.inc

@@ -0,0 +1,69 @@
+c..   dimensions for the program
+      integer     ua_
+      parameter ( nat_     =       1500,
+     $            ua_      =       1500,
+     $            neq_     =        48  )
+C
+C   where :
+c
+c   nat_          maximum number of atoms expected in any
+c                molecule of interest (including an outer
+c                sphere. an even number is suggested).
+c
+c   ua_           maximum number of nda's (unique, or
+c                symmetry-distinct atoms) expected in any
+c                molecule (including an outer sphere).
+c
+c   neq_          maximum number of atoms expected in
+c                any symmetry-equivalent set (including
+c                the nda of the set)
+c
+c	     Warning: This version of msxas3.inc with program
+c				phagen_scf_2.2_dp.f
+c
+c...................................................................
+c            dimensioning cont and cont_sub source program 
+c...................................................................
+c
+      integer fl_, rdx_
+c
+      parameter ( rdx_     =  1600,
+     $            lmax_    =  50,
+     $            npss     =  lmax_ + 2,
+     $            fl_       =  2*npss + 1,
+     $            nef_     =  10,
+     $            lexp_    =  10,
+     $            nep_     =  500  )
+c
+c   where :
+c
+c   rdx_          number of points of the linear-log mesh
+c
+c   lmax_         the maximum l-value used on any sphere 
+c                 (suggested value 5 or less if running valence dos section of 
+c                  phagen, 60 when calculating atomic t_l)
+c
+c   nef_          effective number of atoms used in the transition 
+c                 matrix elements of eels. Put = 1 if not doing a eels 
+c                 calculation (suggested value 12)
+c
+c   lexp_         lmax in the expansion of coulomb interaction plus one! temporary
+c
+c   nep_           the maximum number of energy points for which phase
+c                  shifts will be computed.
+c
+c.......................................................................
+c           multiple scattering paths, xn programs dimensioning
+c.......................................................................
+c
+c
+      parameter (natoms=nat_)
+c
+c
+c    where:
+c
+c      natoms  = number of centers in the system
+c
+c
+c...................................................................
+

src/msspec/phagen/fortran/phagen_2.2_dp/msxasc3.inc

@@ -0,0 +1,27 @@
+      logical vinput, nosym, tdl
+      character*5 potype
+      character*1 optrsh
+      character*2 edge,charelx,edge1,edge2,potgen,relc
+      character*3 calctype,expmode,eikappr,enunit
+      character*4 coor
+      character*6 norman
+      character*7 ionzst
+      integer absorber,hole,l2h,hole1,hole2
+      dimension nz(natoms)
+      dimension c(natoms,3), rad(natoms), redf(natoms)
+      dimension neqat(natoms)
+      dimension nk0(0:lmax_)
+c.....Warning: when reordering common/options/, reorder also the same common in 
+c.....subroutine inpot
+      common/options/rsh,ovlpfac,vc0,rs0,vinput,absorber,hole,mode,
+     &      ionzst,potype,norman,coor,charelx,edge,potgen,lmax_mode,
+     &      lmaxt,relc,eikappr,optrsh,nosym,tdl   
+      common/atoms/c,rad,redf,charge_ion(100),nat,nz,neqat
+c      common/azimuth/lin,lmax
+      common/auger/calctype,expmode,edge1,edge2
+      common/auger1/lin1,lin2,hole1,hole2,l2h
+      common/funit/idat,iwr,iphas,iedl0,iwf
+      common/constant/antoau,ev,pi,pi4,pif,zero,thresh,nk0
+c....................................................................
+c rpot = if real potential is to be used
+c.....................................................................

src/msspec/phagen/fortran/phagen_2.3_dp/msxasc3.inc

@@ -0,0 +1,27 @@
+      logical vinput, nosym, tdl
+      character*5 potype
+      character*1 optrsh
+      character*2 edge,charelx,edge1,edge2,potgen,relc
+      character*3 calctype,expmode,eikappr,enunit
+      character*4 coor
+      character*6 norman
+      character*7 ionzst
+      integer absorber,hole,l2h,hole1,hole2
+      dimension nz(natoms)
+      dimension c(natoms,3), rad(natoms), redf(natoms)
+      dimension neqat(natoms)
+      dimension nk0(0:lmax_)
+c.....Warning: when reordering common/options/, reorder also the same common in 
+c.....subroutine inpot
+      common/options/rsh,ovlpfac,vc0,rs0,vinput,absorber,hole,mode,
+     &      ionzst,potype,norman,coor,charelx,edge,potgen,lmax_mode,
+     &      lmaxt,relc,eikappr,optrsh,nosym,tdl   
+      common/atoms/c,rad,redf,charge_ion(100),nat,nz,neqat
+c      common/azimuth/lin,lmax
+      common/auger/calctype,expmode,edge1,edge2
+      common/auger1/lin1,lin2,hole1,hole2,l2h
+      common/funit/idat,iwr,iphas,iedl0,iwf
+      common/constant/antoau,ev,pi,pi4,pif,zero,thresh,nk0
+c....................................................................
+c rpot = if real potential is to be used
+c.....................................................................

src/msspec/phagen/fortran/phagen_2.3_dp/msxast3.inc

@@ -0,0 +1,74 @@
+c..   dimensions for the program
+      integer     ua_
+      parameter ( nat_     =       100,
+     $            ua_      =       100,
+     $            neq_     =        48,
+     $            thrs     =  -0.001d0  )
+C
+C   where :
+c
+c   nat_          maximum number of atoms expected in any
+c                molecule of interest (including an outer
+c                sphere. an even number is suggested).
+c
+c   ua_           maximum number of nda's (unique, or
+c                symmetry-distinct atoms) expected in any
+c                molecule (including an outer sphere).
+c
+c   neq_          maximum number of atoms expected in
+c                any symmetry-equivalent set (including
+c                the nda of the set)
+c
+c   thrs         threshold within which atoms with the same 
+c		     atomic number are considered equivalent.
+c		     If negative, all atoms are considered prototypical.
+c
+c	     Warning: This version of msxas3.inc with program
+c				phagen_scf_2.3_dp.f
+c
+c...................................................................
+c            dimensioning cont and cont_sub source program 
+c...................................................................
+c
+      integer fl_, rdx_
+c
+      parameter ( rdx_     =  1600,
+     $            lmax_    =  50,
+     $            npss     =  lmax_ + 2,
+     $            fl_       =  2*npss + 1,
+     $            nef_     =  10,
+     $            lexp_    =  10,
+     $            nep_     =  500  )
+c
+c   where :
+c
+c   rdx_          number of points of the linear-log mesh
+c
+c   lmax_         the maximum l-value used on any sphere 
+c                 (suggested value 5 or less if running valence dos section of 
+c                  phagen, 60 when calculating atomic t_l)
+c
+c   nef_          effective number of atoms used in the transition 
+c                 matrix elements of eels. Put = 1 if not doing a eels 
+c                 calculation (suggested value 12)
+c
+c   lexp_         lmax in the expansion of coulomb interaction plus one! temporary
+c
+c   nep_           the maximum number of energy points for which phase
+c                  shifts will be computed.
+c
+c.......................................................................
+c           multiple scattering paths, xn programs dimensioning
+c.......................................................................
+c
+c
+      parameter (natoms=nat_)
+c
+c
+c    where:
+c
+c      natoms  = number of centers in the system
+c
+c
+c...................................................................
+

src/msspec/phagen/fortran/phagen_scf.f

@@ -0,0 +1 @@
+phagen_2.2_dp/phagen_scf_2.2_dp.f