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Cleaning of sigma-vector file.
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@ -41,7 +41,6 @@
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MS = elec_alpha_num-elec_beta_num
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! number of cfgs = number of dets for 0 somos
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n_CSF = cfg_seniority_index(NSOMOMin)-1
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print *,"start=",n_CSF
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ncfgprev = cfg_seniority_index(NSOMOMin)
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!do i = 0-iand(MS,1)+2, NSOMOMax,2
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do i = NSOMOMin+2, NSOMOMax,2
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@ -54,7 +53,6 @@
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!detDimperBF = max(1,nint((binom(i,(i+1)/2))))
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dimcsfpercfg = max(1,nint((binom(i-2,(i-2+1)/2)-binom(i-2,((i-2+1)/2)+1))))
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n_CSF += ncfg * dimcsfpercfg
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print *,i,">(",ncfg,ncfgprev,ncfgpersomo,")",",",detDimperBF,">",dimcsfpercfg, " | dimbas= ", n_CSF
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!if(cfg_seniority_index(i+2) == -1) EXIT
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!if(detDimperBF > maxDetDimPerBF) maxDetDimPerBF = detDimperBF
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ncfgprev = cfg_seniority_index(i)
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@ -189,11 +187,6 @@ end subroutine get_phase_qp_to_cfg
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norm_det1 = 0.d0
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MS = elec_alpha_num - elec_beta_num
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print *,"Maxbfdim=",NBFMax
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print *,"Maxdetdim=",maxDetDimPerBF
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print *,"n_CSF=",n_CSF
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print *,"N_configurations=",N_configuration
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print *,"n_core_orb=",n_core_orb
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! initialization
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psi_coef_config = 0.d0
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DetToCSFTransformationMatrix(0,:,:) = 1.d0
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@ -266,7 +259,6 @@ end subroutine get_phase_qp_to_cfg
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countcsf += bfIcfg
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psi_config_data(i,2) = countcsf
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enddo
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print *,"Norm det=",norm_det1, size(psi_coef_config,1), " Dim csf=", countcsf
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!$OMP END MASTER
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!$OMP END PARALLEL
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call omp_set_max_active_levels(4)
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@ -1373,7 +1365,9 @@ subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze
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allocate(excitationTypes_single(max(sze,1000)))
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!
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!!!====================!!!
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!!! Single Excitations !!!
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!!!====================!!!
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!$OMP DO SCHEDULE(dynamic,16)
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do i=istart_cfg,iend_cfg
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@ -1473,11 +1467,11 @@ subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze
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do jj = startj, endj
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cntj = jj-startj+1
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meCC1 = AIJpqContainer(cnti,cntj,pmodel,qmodel,extype,NSOMOI)* h_core_ri(p,q)
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call omp_set_lock(lock(jj))
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!call omp_set_lock(lock(jj))
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do kk = 1,n_st
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psi_out(kk,jj) = psi_out(kk,jj) + meCC1 * psi_in(kk,ii)
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enddo
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call omp_unset_lock(lock(jj))
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!call omp_unset_lock(lock(jj))
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enddo
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enddo
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@ -1506,6 +1500,10 @@ subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze
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allocate(idslistconnectedJ(max(sze,1000)))
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allocate(CCmattmp(n_st,NBFmax))
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!!!====================!!!
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!!! Double Excitations !!!
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!!!====================!!!
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! Loop over all selected configurations
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!$OMP DO SCHEDULE(static)
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do i = istart_cfg,iend_cfg
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@ -1534,7 +1532,6 @@ subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze
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call obtain_connected_J_givenI(i, Icfg, listconnectedJ, idslistconnectedJ, nconnectedJ, ntotJ)
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! TODO : remove doubly excited for return
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! Here we do 2x the loop. One to count for the size of the matrix, then we compute.
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do k = 1,Nalphas_Icfg
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! Now generate all singly excited with respect to a given alpha CFG
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@ -1546,6 +1543,7 @@ subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze
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cycle
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endif
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! Here we do 2x the loop. One to count for the size of the matrix, then we compute.
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totcolsTKI = 0
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rowsTKI = -1
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NSOMOalpha = getNSOMO(alphas_Icfg(:,:,k))
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@ -1632,11 +1630,11 @@ subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze
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CCmattmp, size(CCmattmp,1) )
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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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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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enddo
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call omp_unset_lock(lock(idxs_connectedI_alpha(j)+m-1))
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!call omp_unset_lock(lock(idxs_connectedI_alpha(j)+m-1))
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enddo
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totcolsTKI += colsikpq
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enddo
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@ -1662,13 +1660,11 @@ subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze
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do i = 1,n_CSF
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do kk=1,n_st
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psi_out(kk,i) += diag_energies(i)*psi_in(kk,i)
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print *,psi_in(kk,i)," | ",psi_out(kk,i)
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enddo
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enddo
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!$OMP END DO
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!$OMP END PARALLEL
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stop
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call omp_set_max_active_levels(4)
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deallocate(diag_energies)
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@ -332,10 +332,8 @@ subroutine davidson_diag_csf_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,sze_csf,N
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do kk=1,N_st_diag
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do ii=1,sze_csf
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tmpU(kk,ii) = U_csf(ii,shift+kk)
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tmpU(kk,ii) = 0.0d0
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enddo
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enddo
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tmpU(1,1) = 1.0d0
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call calculate_sigma_vector_cfg_nst_naive_store(tmpW,tmpU,N_st_diag,sze_csf,1,sze_csf,0,1)
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do kk=1,N_st_diag
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do ii=1,sze_csf
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