diff --git a/src/csf/sigma_vector.irp.f b/src/csf/sigma_vector.irp.f index 8f9f99d3..f631d1a8 100644 --- a/src/csf/sigma_vector.irp.f +++ b/src/csf/sigma_vector.irp.f @@ -1480,7 +1480,6 @@ subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze vmotype = -1 nvmos = 0 do kk = 1,n_act_orb - !do k = 1,mo_num 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)))) 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 endif 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)) do kk = 1,n_st 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 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 psi_out(kk,idxs_connectedI_alpha(j)+m-1) += CCmattmp(kk,m) enddo @@ -1756,7 +1748,6 @@ subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze !$OMP END PARALLEL 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(bit_tmp) diff --git a/src/davidson/diagonalize_ci.irp.f b/src/davidson/diagonalize_ci.irp.f index f5045913..78478c57 100644 --- a/src/davidson/diagonalize_ci.irp.f +++ b/src/davidson/diagonalize_ci.irp.f @@ -72,9 +72,7 @@ END_PROVIDER if (diag_algorithm == "Davidson") then if (do_csf) then - !if (.true.) then if (sigma_vector_algorithm == 'det') then - !if (.false.) 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)