From 61d746713e86c0cd7ed3f544539755b5606cf3c4 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Tue, 14 Apr 2020 18:19:51 +0200 Subject: [PATCH] Added properties_ci --- src/PROPERTIES/properties_ci.irp.f | 53 ++++++++++++++++++++++++++++++ 1 file changed, 53 insertions(+) create mode 100644 src/PROPERTIES/properties_ci.irp.f diff --git a/src/PROPERTIES/properties_ci.irp.f b/src/PROPERTIES/properties_ci.irp.f new file mode 100644 index 0000000..691a122 --- /dev/null +++ b/src/PROPERTIES/properties_ci.irp.f @@ -0,0 +1,53 @@ +BEGIN_PROVIDER [ double precision, ci_overlap_psidet, (size_ci_overlap_psidet) ] + implicit none + BEGIN_DOC + ! < Phi_0 | det(j) > + ! + ! Dimensions : det_num + END_DOC + + integer :: i, j, k + + do k=1,det_num + i = det_coef_matrix_rows(k) + j = det_coef_matrix_columns(k) + ci_overlap_psidet(k) = det_alpha_value(i)*det_beta_value (j)*psidet_inv + enddo + + ci_overlap_psidet_min = min(ci_overlap_psidet_min,minval(ci_overlap_psidet)) + ci_overlap_psidet_max = max(ci_overlap_psidet_max,maxval(ci_overlap_psidet)) + SOFT_TOUCH ci_overlap_psidet_min ci_overlap_psidet_max +END_PROVIDER + + +BEGIN_PROVIDER [ double precision, ci_h_psidet, (size_ci_h_psidet) ] + implicit none + BEGIN_DOC + ! < Phi_0 | det(j) > + ! + ! Dimensions : det_num + END_DOC + + integer :: i, j, k, l + double precision :: T, tmp + + do k=1,det_num + i = det_coef_matrix_rows(k) + j = det_coef_matrix_columns(k) + T = 0.d0 + 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 + 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) + ci_h_psidet(k) *= psidet_inv + enddo + + ci_h_psidet_min = min(ci_h_psidet_min,minval(ci_h_psidet)) + ci_h_psidet_max = max(ci_h_psidet_max,maxval(ci_h_psidet)) + SOFT_TOUCH ci_h_psidet_min ci_h_psidet_max +END_PROVIDER + +