From 2a68a494c42df6be81b588cbaf0740696d4cac3f Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Wed, 24 Feb 2021 14:04:36 +0100 Subject: [PATCH] Bug e=elec_beta_num+1,elec_num --- src/PROPERTIES/properties_ci.irp.f | 6 +++--- src/PROPERTIES/properties_energy.irp.f | 3 +++ 2 files changed, 6 insertions(+), 3 deletions(-) diff --git a/src/PROPERTIES/properties_ci.irp.f b/src/PROPERTIES/properties_ci.irp.f index 0dee08a..a0d50fd 100644 --- a/src/PROPERTIES/properties_ci.irp.f +++ b/src/PROPERTIES/properties_ci.irp.f @@ -38,7 +38,7 @@ BEGIN_PROVIDER [ double precision, ci_h_psidet, (size_ci_h_psidet) ] do l=1,elec_alpha_num T += det_alpha_grad_lapl(4,l,i)*det_beta_value (j) enddo - do l=elec_beta_num+1,elec_num + do l=elec_alpha_num+1,elec_num T += det_beta_grad_lapl (4,l,j)*det_alpha_value(i) enddo ci_h_psidet(k) = -0.5d0*T + E_pot * det_alpha_value(i)*det_beta_value (j) @@ -98,7 +98,7 @@ BEGIN_PROVIDER [ double precision, ci_h_matrix, (size_ci_h_matrix) ] do e=1,elec_alpha_num g += det_alpha_grad_lapl(4,e,m) * det_beta_value (n) enddo - do e=elec_beta_num+1,elec_num + do e=elec_alpha_num+1,elec_num g += det_alpha_value(m) * det_beta_grad_lapl(4,e,n) enddo T = g @@ -169,7 +169,7 @@ BEGIN_PROVIDER [ double precision, ci_h_matrix_diag, (size_ci_h_matrix_diag) ] do e=1,elec_alpha_num g += det_alpha_grad_lapl(4,e,m) * det_beta_value (n) enddo - do e=elec_beta_num+1,elec_num + do e=elec_alpha_num+1,elec_num g += det_alpha_value(m) * det_beta_grad_lapl(4,e,n) enddo T = g diff --git a/src/PROPERTIES/properties_energy.irp.f b/src/PROPERTIES/properties_energy.irp.f index 0f01449..56a91e6 100644 --- a/src/PROPERTIES/properties_energy.irp.f +++ b/src/PROPERTIES/properties_energy.irp.f @@ -282,3 +282,6 @@ END_PROVIDER + + +