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Only singlets use CSF

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This commit is contained in:
Anthony Scemama 2021-04-17 01:38:50 +02:00
parent 1691c74539
commit df215c3972
2 changed files with 2 additions and 2 deletions
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2
src/csf/tree_utils.h
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@ -22,7 +22,7 @@ struct bin_tree {
int NBF;
};
#include "/export/apps/pgi/linux86-64/18.10/include/cblas.h"
#include <cblas.h>
#define MAX_SOMO 32

2
src/davidson/diagonalize_ci.irp.f
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@ -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)