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Code Issues Releases Wiki Activity

Fixed bug

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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
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2
stable/champ/save_for_champ.irp.f
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@ -1,4 +1,4 @@
program qmcpack program save_for_camp
implicit none implicit none
BEGIN_DOC BEGIN_DOC
! Generates a file for CHAMP ! Generates a file for CHAMP

14
stable/champ/write_champ_csf.irp.f
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@ -48,8 +48,13 @@ subroutine write_champ_csf
do i=1,N_configuration do i=1,N_configuration
startdet = psi_configuration_to_psi_det(1,i) startdet = psi_configuration_to_psi_det(1,i)
enddet = psi_configuration_to_psi_det(2,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 do k=1,bfIcfg
write(iunit, '(I4)') ndetI
do j = startdet, enddet do j = startdet, enddet
if (DetToCSFTransformationMatrix(s,k,j-startdet+1) == 0.d0) cycle if (DetToCSFTransformationMatrix(s,k,j-startdet+1) == 0.d0) cycle
ndetI += 1 ndetI += 1
@ -63,7 +68,6 @@ subroutine write_champ_csf
do i=1,N_configuration do i=1,N_configuration
startdet = psi_configuration_to_psi_det(1,i) startdet = psi_configuration_to_psi_det(1,i)
enddet = psi_configuration_to_psi_det(2,i) enddet = psi_configuration_to_psi_det(2,i)
ndetI = enddet-startdet+1
s = 0 s = 0
do k=1,N_int 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)))) bfIcfg = max(1,nint((binom(s,(s+1)/2)-binom(s,((s+1)/2)+1))))
do k=1,bfIcfg 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 write(iunit, '(I4)') ndetI
do j = startdet, enddet do j = startdet, enddet
if (DetToCSFTransformationMatrix(s,k,j-startdet+1) == 0.d0) cycle if (DetToCSFTransformationMatrix(s,k,j-startdet+1) == 0.d0) cycle