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vijay gopal chilkuri 2021-03-05 17:08:09 +01:00
parent ed24ef6445
commit 2478f0863d
4 changed files with 14 additions and 7 deletions
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2
src/csf/configuration_CI_sigma_helpers.irp.f
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@ -231,7 +231,7 @@
! SOMO ! SOMO
NalphaIcfg += 1 NalphaIcfg += 1
!print *,p,q,"|",holetype(i),vmotype(j),NalphaIcfg !print *,i,j,"|",NalphaIcfg
alphasIcfg(1,1,NalphaIcfg) = Jsomo alphasIcfg(1,1,NalphaIcfg) = Jsomo
alphasIcfg(1,2,NalphaIcfg) = IOR(Jdomo,ISHFT(1_8,n_core_orb)-1) alphasIcfg(1,2,NalphaIcfg) = IOR(Jdomo,ISHFT(1_8,n_core_orb)-1)
endif endif

5
src/csf/sigma_vector.irp.f
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@ -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 :: mo_two_e_integral
real*8, external :: get_two_e_integral real*8, external :: get_two_e_integral
real*8 :: diag_energies(n_CSF) 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) call calculate_preconditioner_cfg(diag_energies)
MS = 0 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) endi = psi_config_data(i,2)
! Returns all unique (checking the past) singly excited cfgs connected to I ! 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) call obtain_associated_alphaI(i, Icfg, alphas_Icfg, Nalphas_Icfg)
! TODO : remove doubly excited for return ! TODO : remove doubly excited for return
! Here we do 2x the loop. One to count for the size of the matrix, then we compute. ! Here we do 2x the loop. One to count for the size of the matrix, then we compute.

2
src/davidson/diagonalization_hcsf_dressed.irp.f
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@ -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) !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 if ((sze > 100000).and.distributed_davidson) then
!call convertWFfromCSFtoDET(N_st_diag,U_csf(1,shift+1),U) !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,U,U_csf(1,shift+1))
!call convertWFfromDETtoCSF(N_st_diag,W,W_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) !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 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) 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 enddo