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Only singlets use CSF
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@ -22,7 +22,7 @@ struct bin_tree {
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int NBF;
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};
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#include "/export/apps/pgi/linux86-64/18.10/include/cblas.h"
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#include <cblas.h>
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#define MAX_SOMO 32
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@ -57,7 +57,7 @@ END_PROVIDER
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if (diag_algorithm == "Davidson") then
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if (s2_eig.and.only_expected_s2) then
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if (s2_eig.and.only_expected_s2.and.expected_s2==0.d0) then
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call davidson_diag_H_csf(psi_det,CI_eigenvectors, &
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size(CI_eigenvectors,1),CI_electronic_energy, &
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N_det,N_csf,min(N_det,N_states),min(N_det,N_states_diag),N_int,0,converged)
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