From 2478f0863dfad93674f47960200c0a1be40ba18c Mon Sep 17 00:00:00 2001 From: vijay gopal chilkuri Date: Fri, 5 Mar 2021 17:08:09 +0100 Subject: [PATCH] Looks like everything is working. --- src/csf/configuration_CI_sigma_helpers.irp.f | 2 +- src/csf/sigma_vector.irp.f | 5 +++++ src/davidson/diagonalization_hcsf_dressed.irp.f | 2 ++ src/determinants/slater_rules.irp.f | 12 ++++++------ 4 files changed, 14 insertions(+), 7 deletions(-) diff --git a/src/csf/configuration_CI_sigma_helpers.irp.f b/src/csf/configuration_CI_sigma_helpers.irp.f index 0290a5f7..559d8c2c 100644 --- a/src/csf/configuration_CI_sigma_helpers.irp.f +++ b/src/csf/configuration_CI_sigma_helpers.irp.f @@ -231,7 +231,7 @@ ! SOMO NalphaIcfg += 1 - !print *,p,q,"|",holetype(i),vmotype(j),NalphaIcfg + !print *,i,j,"|",NalphaIcfg alphasIcfg(1,1,NalphaIcfg) = Jsomo alphasIcfg(1,2,NalphaIcfg) = IOR(Jdomo,ISHFT(1_8,n_core_orb)-1) endif diff --git a/src/csf/sigma_vector.irp.f b/src/csf/sigma_vector.irp.f index 1a434aea..3f97d9e6 100644 --- a/src/csf/sigma_vector.irp.f +++ b/src/csf/sigma_vector.irp.f @@ -908,6 +908,10 @@ subroutine calculate_sigma_vector_cfg_nst(psi_out, psi_in, n_st, sze, istart, ie real*8, external :: mo_two_e_integral real*8, external :: get_two_e_integral real*8 :: diag_energies(n_CSF) + !PROVIDE mo_two_e_integrals_in_map mo_integrals_map big_array_exchange_integrals + + + print *," sze = ",sze call calculate_preconditioner_cfg(diag_energies) MS = 0 @@ -1043,6 +1047,7 @@ subroutine calculate_sigma_vector_cfg_nst(psi_out, psi_in, n_st, sze, istart, ie endi = psi_config_data(i,2) ! Returns all unique (checking the past) singly excited cfgs connected to I + Nalphas_Icfg = 0 call obtain_associated_alphaI(i, Icfg, alphas_Icfg, Nalphas_Icfg) ! TODO : remove doubly excited for return ! Here we do 2x the loop. One to count for the size of the matrix, then we compute. diff --git a/src/davidson/diagonalization_hcsf_dressed.irp.f b/src/davidson/diagonalization_hcsf_dressed.irp.f index 00f901bb..429b5f98 100644 --- a/src/davidson/diagonalization_hcsf_dressed.irp.f +++ b/src/davidson/diagonalization_hcsf_dressed.irp.f @@ -303,6 +303,7 @@ subroutine davidson_diag_csf_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,sze_csf,N ! ----------------------------------- !call convertWFfromCSFtoDET(N_st_diag,U_csf(1,shift+1),U) + PROVIDE mo_two_e_integrals_in_map mo_integrals_map big_array_exchange_integrals if ((sze > 100000).and.distributed_davidson) then !call convertWFfromCSFtoDET(N_st_diag,U_csf(1,shift+1),U) @@ -311,6 +312,7 @@ subroutine davidson_diag_csf_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,sze_csf,N !call convertWFfromDETtoCSF(N_st_diag,U,U_csf(1,shift+1)) !call convertWFfromDETtoCSF(N_st_diag,W,W_csf(1,shift+1)) !call calculate_sigma_vector_cfg_nst(W_csf(1,shift+1),U_csf(1,shift+1),N_st_diag,sze_csf,1,sze_csf,0,1) + ! TODO : psi_det_size ? for psi_det do kk=1,N_st_diag call calculate_sigma_vector_cfg_nst(W_csf(1,shift+kk),U_csf(1,shift+kk),1,sze_csf,1,sze_csf,0,1) enddo diff --git a/src/determinants/slater_rules.irp.f b/src/determinants/slater_rules.irp.f index ea8e0284..22155c73 100644 --- a/src/determinants/slater_rules.irp.f +++ b/src/determinants/slater_rules.irp.f @@ -977,12 +977,12 @@ subroutine i_H_psi(key,keys,coef,Nint,Ndet,Ndet_max,Nstate,i_H_psi_array) call filter_connected_i_H_psi0(keys,key,Nint,Ndet,idx) if (Nstate == 1) then - do ii=1,idx(0) - i = idx(ii) - !DIR$ FORCEINLINE - call i_H_j(keys(1,1,i),key,Nint,hij) - i_H_psi_array(1) = i_H_psi_array(1) + coef(i,1)*hij - enddo + do ii=1,idx(0) + i = idx(ii) + !DIR$ FORCEINLINE + call i_H_j(keys(1,1,i),key,Nint,hij) + i_H_psi_array(1) = i_H_psi_array(1) + coef(i,1)*hij + enddo else