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Only singlets work with S2

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This commit is contained in:
Anthony Scemama 2021-02-26 18:40:29 +01:00
parent 7d39c58ea9
commit b53bfe5e4c
3 changed files with 6 additions and 6 deletions
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2
src/cipsi/selection.irp.f
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@ -836,7 +836,7 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
enddo enddo
call configuration_to_dets_size(occ,n,elec_alpha_num,N_int) call configuration_to_dets_size(occ,n,elec_alpha_num,N_int)
n = max(n,1) n = max(n,1)
w *= dble(n) w *= dsqrt(dble(n))
endif endif
if(w <= buf%mini) then if(w <= buf%mini) then

2
src/csf/sigma_vector.irp.f
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@ -66,7 +66,7 @@ subroutine get_phase_qp_to_cfg(Ialpha, Ibeta, phaseout)
integer :: nbetas integer :: nbetas
integer :: k integer :: k
! Initliaze deta and detb ! Initialize deta and detb
deta = Ialpha deta = Ialpha
detb = Ibeta detb = Ibeta

8
src/davidson/diagonalize_ci.irp.f
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@ -57,8 +57,8 @@ END_PROVIDER
if (diag_algorithm == "Davidson") then if (diag_algorithm == "Davidson") then
if (s2_eig.and.only_expected_s2) then ! if (s2_eig.and.only_expected_s2) then
! if (s2_eig.and.only_expected_s2.and.expected_s2==0.d0) then if (s2_eig.and.only_expected_s2.and.expected_s2==0.d0) then
call davidson_diag_H_csf(psi_det,CI_eigenvectors, & call davidson_diag_H_csf(psi_det,CI_eigenvectors, &
size(CI_eigenvectors,1),CI_electronic_energy, & 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) N_det,N_csf,min(N_det,N_states),min(N_det,N_states_diag),N_int,0,converged)
@ -78,8 +78,8 @@ END_PROVIDER
N_states_diag *= 2 N_states_diag *= 2
TOUCH N_states_diag TOUCH N_states_diag
if (s2_eig.and.only_expected_s2) then ! if (s2_eig.and.only_expected_s2) then
! if (s2_eig.and.only_expected_s2.and.expected_s2==0.d0) then if (s2_eig.and.only_expected_s2.and.expected_s2==0.d0) then
allocate (CI_electronic_energy_tmp (N_states_diag) ) allocate (CI_electronic_energy_tmp (N_states_diag) )
allocate (CI_eigenvectors_tmp (N_det,N_states_diag) ) allocate (CI_eigenvectors_tmp (N_det,N_states_diag) )