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Frozen core is working !. Some cleaning in sigma-vector.

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v1j4y 2022-06-17 22:41:20 +02:00
parent 92be856e50
commit 72a762c8e3
2 changed files with 0 additions and 11 deletions
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9
src/csf/sigma_vector.irp.f
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@ -1480,7 +1480,6 @@ subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze
vmotype = -1 vmotype = -1
nvmos = 0 nvmos = 0
do kk = 1,n_act_orb do kk = 1,n_act_orb
!do k = 1,mo_num
k = list_act(kk) k = list_act(kk)
!print *,i,IBSET(0,i-1),POPCNT(IAND(Isomo,(IBSET(0_8,i-1)))), POPCNT(IAND(Idomo,(IBSET(0_8,i-1)))) !print *,i,IBSET(0,i-1),POPCNT(IAND(Isomo,(IBSET(0_8,i-1)))), POPCNT(IAND(Idomo,(IBSET(0_8,i-1))))
if(POPCNT(IAND(Isomo,(IBSET(0_8,k-1)))) .EQ. 0 .AND. POPCNT(IAND(Idomo,(IBSET(0_8,k-1)))) .EQ. 0) then if(POPCNT(IAND(Isomo,(IBSET(0_8,k-1)))) .EQ. 0 .AND. POPCNT(IAND(Idomo,(IBSET(0_8,k-1)))) .EQ. 0) then
@ -1544,10 +1543,6 @@ subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze
end do end do
endif endif
meCC1 = AIJpqContainer(cnti,cntj,pmodel,qmodel,extype,NSOMOI)* (h_act_ri(p,q) + core_act_contrib) meCC1 = AIJpqContainer(cnti,cntj,pmodel,qmodel,extype,NSOMOI)* (h_act_ri(p,q) + core_act_contrib)
!print *,"jj = ",jj
!if(ii.eq.1 .and. jj.eq.177 )then
! print *,"p=",p," q=",q," hact=",h_act_ri(p,q), " core_act=",core_act_contrib
!endif
call omp_set_lock(lock(jj)) call omp_set_lock(lock(jj))
do kk = 1,n_st do kk = 1,n_st
psi_out(kk,jj) = psi_out(kk,jj) + meCC1 * psi_in(kk,ii) psi_out(kk,jj) = psi_out(kk,jj) + meCC1 * psi_in(kk,ii)
@ -1717,9 +1712,6 @@ subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze
do m = 1,colsikpq do m = 1,colsikpq
call omp_set_lock(lock(idxs_connectedI_alpha(j)+m-1)) call omp_set_lock(lock(idxs_connectedI_alpha(j)+m-1))
!if((idxs_connectedI_alpha(j)+m-1).eq.177)then
! print *,"CC=",CCmattmp(1,m)
!endif
do kk = 1,n_st do kk = 1,n_st
psi_out(kk,idxs_connectedI_alpha(j)+m-1) += CCmattmp(kk,m) psi_out(kk,idxs_connectedI_alpha(j)+m-1) += CCmattmp(kk,m)
enddo enddo
@ -1756,7 +1748,6 @@ subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze
!$OMP END PARALLEL !$OMP END PARALLEL
call omp_set_max_active_levels(4) call omp_set_max_active_levels(4)
!print *," diag_enregy=",diag_energies(1), " psi_out(1,1)=",psi_out(1,1)
deallocate(diag_energies) deallocate(diag_energies)
deallocate(bit_tmp) deallocate(bit_tmp)

2
src/davidson/diagonalize_ci.irp.f
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@ -72,9 +72,7 @@ END_PROVIDER
if (diag_algorithm == "Davidson") then if (diag_algorithm == "Davidson") then
if (do_csf) then if (do_csf) then
!if (.true.) then
if (sigma_vector_algorithm == 'det') then if (sigma_vector_algorithm == 'det') then
!if (.false.) 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)