From df215c397248f750770fe94b19328bdcf68c37d5 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Sat, 17 Apr 2021 01:38:50 +0200 Subject: [PATCH] Only singlets use CSF --- src/csf/tree_utils.h | 2 +- src/davidson/diagonalize_ci.irp.f | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/src/csf/tree_utils.h b/src/csf/tree_utils.h index eae19c1b..fb1f1839 100644 --- a/src/csf/tree_utils.h +++ b/src/csf/tree_utils.h @@ -22,7 +22,7 @@ struct bin_tree { int NBF; }; -#include "/export/apps/pgi/linux86-64/18.10/include/cblas.h" +#include #define MAX_SOMO 32 diff --git a/src/davidson/diagonalize_ci.irp.f b/src/davidson/diagonalize_ci.irp.f index 5063e30d..32e36500 100644 --- a/src/davidson/diagonalize_ci.irp.f +++ b/src/davidson/diagonalize_ci.irp.f @@ -57,7 +57,7 @@ END_PROVIDER if (diag_algorithm == "Davidson") then - if (s2_eig.and.only_expected_s2) then + if (s2_eig.and.only_expected_s2.and.expected_s2==0.d0) then call davidson_diag_H_csf(psi_det,CI_eigenvectors, & size(CI_eigenvectors,1),CI_electronic_energy, & N_det,N_csf,min(N_det,N_states),min(N_det,N_states_diag),N_int,0,converged)