scemama/qp_plugins_scemama
1
0
Fork 0
mirror of https://gitlab.com/scemama/qp_plugins_scemama.git synced 2024-06-02 03:15:25 +02:00
Code Issues Releases Wiki Activity

Fixed bug

Browse Source
This commit is contained in:
Anthony Scemama 2021-12-03 17:39:10 +01:00
parent f918fcf13e
commit 114d4a695c
2 changed files with 13 additions and 3 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

2
stable/champ/save_for_champ.irp.f
View File

@ -1,4 +1,4 @@
program qmcpack
program save_for_camp
implicit none
BEGIN_DOC
! Generates a file for CHAMP

14
stable/champ/write_champ_csf.irp.f
View File

@ -48,8 +48,13 @@ subroutine write_champ_csf
do i=1,N_configuration
startdet = psi_configuration_to_psi_det(1,i)
enddet = psi_configuration_to_psi_det(2,i)
s = 0
do k=1,N_int
if (psi_configuration(k,1,i) == 0_bit_kind) cycle
s = s + popcnt(psi_configuration(k,1,i))
enddo
bfIcfg = max(1,nint((binom(s,(s+1)/2)-binom(s,((s+1)/2)+1))))
do k=1,bfIcfg
write(iunit, '(I4)') ndetI
do j = startdet, enddet
if (DetToCSFTransformationMatrix(s,k,j-startdet+1) == 0.d0) cycle
ndetI += 1
@ -63,7 +68,6 @@ subroutine write_champ_csf
do i=1,N_configuration
startdet = psi_configuration_to_psi_det(1,i)
enddet = psi_configuration_to_psi_det(2,i)
ndetI = enddet-startdet+1
s = 0
do k=1,N_int
@ -73,6 +77,12 @@ subroutine write_champ_csf
bfIcfg = max(1,nint((binom(s,(s+1)/2)-binom(s,((s+1)/2)+1))))
do k=1,bfIcfg
ndetI = 0
do j = startdet, enddet
if (DetToCSFTransformationMatrix(s,k,j-startdet+1) == 0.d0) cycle
ndetI += 1
end do
write(iunit, '(I4)') ndetI
do j = startdet, enddet
if (DetToCSFTransformationMatrix(s,k,j-startdet+1) == 0.d0) cycle