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Fixed bug in sigma-vector-multi-state.

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This commit is contained in:
vijay gopal chilkuri 2021-03-12 12:57:04 +01:00
parent cf50f11f73
commit 6486c89583
3 changed files with 63 additions and 10 deletions
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6
src/csf/obtain_I_foralpha.irp.f
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@ -68,9 +68,9 @@ subroutine obtain_connected_I_foralpha(idxI, Ialpha, connectedI, idxs_connectedI
!call debug_spindet(Jdomo,1)
diffSOMO = IEOR(Isomo,Jsomo)
ndiffSOMO = POPCNT(diffSOMO)
if(ndiffSOMO .NE. 2 .AND. ndiffSOMO .NE. 0) then
cycle
endif
!if(ndiffSOMO .NE. 2 .AND. ndiffSOMO .NE. 0) then
! cycle
!endif
diffDOMO = IEOR(Idomo,Jdomo)
xordiffSOMODOMO = IEOR(diffSOMO,diffDOMO)
ndiffDOMO = POPCNT(diffDOMO)

30
src/csf/sigma_vector.irp.f
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@ -1101,7 +1101,7 @@ subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze
! Initialize the inegral container
! dims : (totcolsTKI, nconnectedI)
allocate(GIJpqrs(totcolsTKI,nconnectedI)) ! gpqrs
allocate(TKIGIJ(rowsTKI,n_st,nconnectedI)) ! gpqrs
allocate(TKIGIJ(rowsTKI,n_st,nconnectedI)) ! TKI * gpqrs
totcolsTKI = 0
do j = 1,nconnectedI
@ -1151,6 +1151,23 @@ subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze
TKI, size(TKI,1)*n_st, GIJpqrs, size(GIJpqrs,1), 0.d0, &
TKIGIJ , size(TKIGIJ,1)*n_st )
!print *,"DIMs = ",rowsTKI,n_st,totcolsTKI,nconnectedI
!print *,"TKI mat"
!do kk=1,n_st
! do j=1,totcolsTKI
! print *,TKI(:,kk,j)
! enddo
! print *,"--"
!enddo
!print *,"TKIGIJ mat"
!do kk=1,n_st
! do j=1,nconnectedI
! print *,TKIGIJ(:,kk,j)
! enddo
! print *,"--"
!enddo
! Collect the result
totcolsTKI = 0
@ -1186,12 +1203,15 @@ subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze
! Add the diagonal contribution
do kk=1,n_st
do i = 1,n_CSF
psi_out(i,1) += 1.0d0*diag_energies(i)*psi_in(i,1)
psi_out(i,kk) += 1.0d0*diag_energies(i)*psi_in(i,kk)
enddo
enddo
end subroutine calculate_sigma_vector_cfg_nst
end subroutine calculate_sigma_vector_cfg_nst_naive_store
subroutine calculate_sigma_vector_cfg_nst(psi_out, psi_in, n_st, sze, istart, iend, ishift, istep)
implicit none
use bitmasks
@ -1525,8 +1545,10 @@ subroutine calculate_sigma_vector_cfg_nst(psi_out, psi_in, n_st, sze, istart, ie
! Add the diagonal contribution
do kk=1,n_st
do i = 1,n_CSF
psi_out(i,1) += 1.0d0*diag_energies(i)*psi_in(i,1)
psi_out(i,kk) += 1.0d0*diag_energies(i)*psi_in(i,kk)
enddo
enddo

37
src/davidson/diagonalization_hcsf_dressed.irp.f
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@ -88,7 +88,7 @@ subroutine davidson_diag_csf_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,sze_csf,N
double precision, intent(out) :: energies(N_st_diag_in)
integer :: iter, N_st_diag
integer :: i,j,k,l,m,kk
integer :: i,j,k,l,m,kk,ii
logical, intent(inout) :: converged
double precision, external :: u_dot_v, u_dot_u
@ -110,6 +110,7 @@ subroutine davidson_diag_csf_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,sze_csf,N
integer :: order(N_st_diag_in)
double precision :: cmax
double precision, allocatable :: U(:,:), U_csf(:,:), overlap(:,:)
double precision, allocatable :: tmpU(:,:), tmpW(:,:)
double precision, pointer :: W(:,:), W_csf(:,:)
logical :: disk_based
double precision :: energy_shift(N_st_diag_in*davidson_sze_max)
@ -313,9 +314,24 @@ subroutine davidson_diag_csf_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,sze_csf,N
!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
allocate(tmpW(sze_csf,N_st_diag))
allocate(tmpU(sze_csf,N_st_diag))
do kk=1,N_st_diag
call calculate_sigma_vector_cfg_nst_naive_store(W_csf(1,shift+kk),U_csf(1,shift+kk),1,sze_csf,1,sze_csf,0,1)
do ii=1,sze_csf
tmpU(ii,kk) = U_csf(ii,shift+kk)
enddo
enddo
call calculate_sigma_vector_cfg_nst(tmpW,tmpU,N_st_diag,sze_csf,1,sze_csf,0,1)
do kk=1,N_st_diag
do ii=1,sze_csf
W_csf(ii,shift+kk)=tmpW(ii,kk)
enddo
enddo
deallocate(tmpW)
deallocate(tmpU)
!do kk=1,N_st_diag
! call calculate_sigma_vector_cfg_nst_naive_store(W_csf(1,shift+kk),U_csf(1,shift+kk),1,sze_csf,1,sze_csf,0,1)
!enddo
else
!call convertWFfromCSFtoDET(N_st_diag,U_csf(1,shift+1),U)
!call convertWFfromCSFtoDET(N_st_diag,W_csf(1,shift+1),W)
@ -323,9 +339,24 @@ 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)
allocate(tmpW(sze_csf,N_st_diag))
allocate(tmpU(sze_csf,N_st_diag))
do kk=1,N_st_diag
call calculate_sigma_vector_cfg_nst_naive_store(W_csf(1,shift+kk),U_csf(1,shift+kk),1,sze_csf,1,sze_csf,0,1)
do ii=1,sze_csf
tmpU(ii,kk) = U_csf(ii,shift+kk)
enddo
enddo
call calculate_sigma_vector_cfg_nst(tmpW,tmpU,N_st_diag,sze_csf,1,sze_csf,0,1)
do kk=1,N_st_diag
do ii=1,sze_csf
W_csf(ii,shift+kk)=tmpW(ii,kk)
enddo
enddo
deallocate(tmpW)
deallocate(tmpU)
!do kk=1,N_st_diag
! call calculate_sigma_vector_cfg_nst_naive_store(W_csf(1,shift+kk),U_csf(1,shift+kk),1,sze_csf,1,sze_csf,0,1)
!enddo
endif
else
! Already computed in update below