From a4f49f04c5cd4f5ef3bb1c255bf104c5e42f9254 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Tue, 14 Jul 2020 15:07:17 +0200 Subject: [PATCH] CI Overlap matrix --- src/PROPERTIES/properties_ci.irp.f | 28 ++++++++++++++++++++++++++++ 1 file changed, 28 insertions(+) diff --git a/src/PROPERTIES/properties_ci.irp.f b/src/PROPERTIES/properties_ci.irp.f index 691a122..fa14434 100644 --- a/src/PROPERTIES/properties_ci.irp.f +++ b/src/PROPERTIES/properties_ci.irp.f @@ -51,3 +51,31 @@ BEGIN_PROVIDER [ double precision, ci_h_psidet, (size_ci_h_psidet) ] END_PROVIDER +BEGIN_PROVIDER [ double precision, ci_overlap_matrix, (size_ci_overlap_matrix) ] + implicit none + BEGIN_DOC + ! < det(i) | det(j) > + ! < det(i) | det(j) > + ! + ! Dimensions : det_num + END_DOC + + integer :: i, j, k, l, m, n + double precision :: f + + do k=1,det_num + i = det_coef_matrix_rows(k) + j = det_coef_matrix_columns(k) + f = det_alpha_value(i)*det_beta_value (j)*psidet_inv*psidet_inv + do l=1,det_num + m = det_coef_matrix_rows(l) + n = det_coef_matrix_columns(l) + ci_overlap_matrix(l) = det_alpha_value(m)*det_beta_value(n) * f + enddo + enddo + + ci_overlap_matrix_min = min(ci_overlap_matrix_min,minval(ci_overlap_matrix)) + ci_overlap_matrix_max = max(ci_overlap_matrix_max,maxval(ci_overlap_matrix)) + SOFT_TOUCH ci_overlap_matrix_min ci_overlap_matrix_max +END_PROVIDER +