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base: jnshuti:7d03faaef1c1756180e221c758f477b9831c7a20
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jnshuti:main
jnshuti:Planar_nh3
jnshuti:Pyramidal_nh3
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compare: jnshuti:79ad45bb9d20e02f9152c728071494b02adb1d6e
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jnshuti:Planar_nh3
jnshuti:Pyramidal_nh3
jnshuti:main

2 Commits
7d03faaef1 ... 79ad45bb9d

Author SHA1 Message Date
jean paul nshuti 79ad45bb9d Merge branch 'main' into Planar_nh3 
I want the branch to have the same src code
 2025-10-09 14:30:49 +02:00
jean paul nshuti c74e309497 Modify the weight and set the unnormalized weight to one .i.e disabling the weighted method of David for the energy 2025-10-09 13:07:26 +02:00
3 changed files with 19 additions and 16 deletions
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27
src/error.f
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@ -62,7 +62,7 @@
!-------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------
subroutine nnweight(wterr,pat_out) subroutine nnweight(wterr)
implicit none implicit none
! Evaluate system specific weighting for 1 pattern. ! Evaluate system specific weighting for 1 pattern.
@ -70,29 +70,30 @@
include 'nnparams.incl' include 'nnparams.incl'
include 'nncommon.incl' include 'nncommon.incl'
include 'JTmod.incl' !include 'JTmod.incl'
double precision wterr(maxpout),pat_out(maxpout) double precision wterr(maxpout)!,pat_out(maxpout)
double precision eref(nstat) !double precision eref(nstat)
double precision wten(3) !double precision wten(3)
integer j !integer j
wten=1 !wten=1
eref(1)=E0_sig !eref(1)=E0_sig
eref(2:3)=E0_pi !eref(2:3)=E0_pi
! eref(1:3)=eref(1:3)+600.d0*icm2hart ! eref(1:3)=eref(1:3)+600.d0*icm2hart
eref(1:3)=eref(1:3)+1000.d0*icm2hart !eref(1:3)=eref(1:3)+1000.d0*icm2hart
!! kill state 2 and 3 !! kill state 2 and 3
! wten(2:3)=0 ! wten(2:3)=0
do j=1,3 !do j=1,3
! weighting of energies ! weighting of energies
wterr(j)=wdamp(pat_out(j)-eref(j))*wterr(j)*wten(j) ! wterr(j)=wdamp(pat_out(j)-eref(j))*wterr(j)*wten(j)
enddo !enddo
wterr = 1.0d0
contains contains
double precision function wdamp(dE) double precision function wdamp(dE)

6
src/mkNN.f
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@ -408,9 +408,11 @@
write(nnunit,newline) write(nnunit,newline)
do k=1,npat do k=1,npat
call nnweight(wterr(1,k),pat_out(1,k)) !call nnweight(wterr(1,k),pat_out(1,k)) ! JP no need for the weighting schemme used for energy
! right now wter is set to 1.0 in nnweights
call nnweight(wterr(1,k))
enddo enddo
pat_out = pat_out ! to avoid unsed complain durinng compilation
total=0 total=0
do k=1,sets do k=1,sets
write(nnunit,'(A10,I6.5)') '# Scan Nr.',k write(nnunit,'(A10,I6.5)') '# Scan Nr.',k

2
src/nnparams.incl
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@ -48,7 +48,7 @@
!*** WARNING: maxnout should not be > maxneu, deriv-like structures !*** WARNING: maxnout should not be > maxneu, deriv-like structures
!*** assume so. !*** assume so.
parameter (maxneu=150,maxnin=15,maxnout=30) parameter (maxneu=150,maxnin=15,maxnout=30)
parameter (maxpout=15,maxset=10000) parameter (maxpout=20,maxset=10000)
parameter (maxlay=3,maxtypes=2,maxtpar=1) parameter (maxlay=3,maxtypes=2,maxtpar=1)
parameter (maxpats=50000) parameter (maxpats=50000)