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Code Issues Releases Wiki Activity

Fixed bug in det-csf provider

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This commit is contained in:
Anthony Scemama 2021-12-03 15:30:07 +01:00
parent 4d380c9948
commit f918fcf13e
1 changed files with 8 additions and 1 deletions
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9
stable/champ/write_champ_csf.irp.f
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@ -48,7 +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)
ndetI += enddet-startdet+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
end do
end do
end do end do
write(iunit, '(A)') 'csfmap' write(iunit, '(A)') 'csfmap'
@ -69,6 +75,7 @@ subroutine write_champ_csf
do k=1,bfIcfg do k=1,bfIcfg
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
idx = psi_configuration_to_psi_det_data(j) idx = psi_configuration_to_psi_det_data(j)
call get_phase_qp_to_cfg(psi_det(1,1,idx), psi_det(1,2,idx), phasedet) call get_phase_qp_to_cfg(psi_det(1,1,idx), psi_det(1,2,idx), phasedet)
write(iunit, '(I10, F18.12)') idx, DetToCSFTransformationMatrix(s,k,j-startdet+1)*phasedet write(iunit, '(I10, F18.12)') idx, DetToCSFTransformationMatrix(s,k,j-startdet+1)*phasedet