From f918fcf13e0518b35c5a3a8d392bec1d2167e217 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Fri, 3 Dec 2021 15:30:07 +0100 Subject: [PATCH] Fixed bug in det-csf provider --- stable/champ/write_champ_csf.irp.f | 9 ++++++++- 1 file changed, 8 insertions(+), 1 deletion(-) diff --git a/stable/champ/write_champ_csf.irp.f b/stable/champ/write_champ_csf.irp.f index af43435..166e765 100644 --- a/stable/champ/write_champ_csf.irp.f +++ b/stable/champ/write_champ_csf.irp.f @@ -48,7 +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) - 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 write(iunit, '(A)') 'csfmap' @@ -69,6 +75,7 @@ subroutine write_champ_csf do k=1,bfIcfg write(iunit, '(I4)') ndetI do j = startdet, enddet + if (DetToCSFTransformationMatrix(s,k,j-startdet+1) == 0.d0) cycle 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) write(iunit, '(I10, F18.12)') idx, DetToCSFTransformationMatrix(s,k,j-startdet+1)*phasedet