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Frozen core is working !. Some cleaning in sigma-vector.
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@ -1480,7 +1480,6 @@ subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze
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vmotype = -1
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vmotype = -1
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nvmos = 0
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nvmos = 0
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do kk = 1,n_act_orb
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do kk = 1,n_act_orb
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!do k = 1,mo_num
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k = list_act(kk)
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k = list_act(kk)
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!print *,i,IBSET(0,i-1),POPCNT(IAND(Isomo,(IBSET(0_8,i-1)))), POPCNT(IAND(Idomo,(IBSET(0_8,i-1))))
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!print *,i,IBSET(0,i-1),POPCNT(IAND(Isomo,(IBSET(0_8,i-1)))), POPCNT(IAND(Idomo,(IBSET(0_8,i-1))))
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if(POPCNT(IAND(Isomo,(IBSET(0_8,k-1)))) .EQ. 0 .AND. POPCNT(IAND(Idomo,(IBSET(0_8,k-1)))) .EQ. 0) then
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if(POPCNT(IAND(Isomo,(IBSET(0_8,k-1)))) .EQ. 0 .AND. POPCNT(IAND(Idomo,(IBSET(0_8,k-1)))) .EQ. 0) then
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@ -1544,10 +1543,6 @@ subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze
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end do
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end do
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endif
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endif
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meCC1 = AIJpqContainer(cnti,cntj,pmodel,qmodel,extype,NSOMOI)* (h_act_ri(p,q) + core_act_contrib)
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meCC1 = AIJpqContainer(cnti,cntj,pmodel,qmodel,extype,NSOMOI)* (h_act_ri(p,q) + core_act_contrib)
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!print *,"jj = ",jj
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!if(ii.eq.1 .and. jj.eq.177 )then
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! print *,"p=",p," q=",q," hact=",h_act_ri(p,q), " core_act=",core_act_contrib
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!endif
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call omp_set_lock(lock(jj))
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call omp_set_lock(lock(jj))
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do kk = 1,n_st
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do kk = 1,n_st
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psi_out(kk,jj) = psi_out(kk,jj) + meCC1 * psi_in(kk,ii)
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psi_out(kk,jj) = psi_out(kk,jj) + meCC1 * psi_in(kk,ii)
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@ -1717,9 +1712,6 @@ subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze
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do m = 1,colsikpq
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do m = 1,colsikpq
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call omp_set_lock(lock(idxs_connectedI_alpha(j)+m-1))
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call omp_set_lock(lock(idxs_connectedI_alpha(j)+m-1))
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!if((idxs_connectedI_alpha(j)+m-1).eq.177)then
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! print *,"CC=",CCmattmp(1,m)
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!endif
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do kk = 1,n_st
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do kk = 1,n_st
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psi_out(kk,idxs_connectedI_alpha(j)+m-1) += CCmattmp(kk,m)
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psi_out(kk,idxs_connectedI_alpha(j)+m-1) += CCmattmp(kk,m)
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enddo
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enddo
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@ -1756,7 +1748,6 @@ subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze
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!$OMP END PARALLEL
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!$OMP END PARALLEL
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call omp_set_max_active_levels(4)
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call omp_set_max_active_levels(4)
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!print *," diag_enregy=",diag_energies(1), " psi_out(1,1)=",psi_out(1,1)
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deallocate(diag_energies)
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deallocate(diag_energies)
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deallocate(bit_tmp)
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deallocate(bit_tmp)
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@ -72,9 +72,7 @@ END_PROVIDER
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if (diag_algorithm == "Davidson") then
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if (diag_algorithm == "Davidson") then
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if (do_csf) then
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if (do_csf) then
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!if (.true.) then
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if (sigma_vector_algorithm == 'det') then
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if (sigma_vector_algorithm == 'det') then
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!if (.false.) then
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call davidson_diag_H_csf(psi_det,CI_eigenvectors, &
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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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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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N_det,N_csf,min(N_det,N_states),min(N_det,N_states_diag),N_int,0,converged)
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