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Fixed bug in AIJ container initialization for doublet.

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v1j4y 2022-09-14 23:26:48 +02:00
parent 85db84df23
commit 4583fa80b0
2 changed files with 17 additions and 6 deletions
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1
src/csf/cfgCI_utils.c
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@ -1798,7 +1798,6 @@ void getApqIJMatrixDriverArrayInp(int64_t Isomo, int64_t Jsomo, int32_t orbp, in
for(int j = 0; j < rowsJ; j++) for(int j = 0; j < rowsJ; j++)
CSFICSFJApqIJ[j*rowsI + i] = tmpCSFICSFJApqIJ[i*rowsJ + j]; CSFICSFJApqIJ[j*rowsI + i] = tmpCSFICSFJApqIJ[i*rowsJ + j];
// Garbage collection // Garbage collection
free(overlapMatrixI); free(overlapMatrixI);
free(overlapMatrixJ); free(overlapMatrixJ);

22
src/csf/sigma_vector.irp.f
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@ -699,7 +699,7 @@ end subroutine get_phase_qp_to_cfg
! 3. SOMO -> VMO ! 3. SOMO -> VMO
!print *,"Doing SOMO -> VMO" !print *,"Doing SOMO -> VMO"
!AIJpqContainer(NSOMOMin,3,1,1,1,1) = 1.0d0 !AIJpqContainer(NSOMOMin,3,1,1,1,1) = 1.0d0
AIJpqContainer(1,1,1,1,3,NSOMOMin) = 1.0d0 AIJpqContainer(1,1,1:2,1:2,3,NSOMOMin) = 1.0d0
do i = NSOMOMin, NSOMOMax, 2 do i = NSOMOMin, NSOMOMax, 2
Isomo = ISHFT(1_8,i)-1 Isomo = ISHFT(1_8,i)-1
do j = i,i, 2 do j = i,i, 2
@ -761,7 +761,7 @@ end subroutine get_phase_qp_to_cfg
! 4. DOMO -> SOMO ! 4. DOMO -> SOMO
!print *,"Doing DOMO -> SOMO" !print *,"Doing DOMO -> SOMO"
!AIJpqContainer(NSOMOMin,4,1,1,1,1) = 1.0d0 !AIJpqContainer(NSOMOMin,4,1,1,1,1) = 1.0d0
AIJpqContainer(1,1,1,1,4,NSOMOMin) = 1.0d0 AIJpqContainer(1,1,1:2,1:2,4,NSOMOMin) = 1.0d0
do i = NSOMOMin+2, NSOMOMax, 2 do i = NSOMOMin+2, NSOMOMax, 2
Isomo = ISHFT(1_8,i)-1 Isomo = ISHFT(1_8,i)-1
do j = i,i, 2 do j = i,i, 2
@ -1562,9 +1562,9 @@ subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze
end do end do
endif endif
meCC1 = AIJpqContainer(cnti,cntj,pmodel,qmodel,extype,NSOMOI)* (h_act_ri(p,q) + core_act_contrib) meCC1 = AIJpqContainer(cnti,cntj,pmodel,qmodel,extype,NSOMOI)* (h_act_ri(p,q) + core_act_contrib)
if(jj.eq.1.and.ii.eq.1)then !if(jj.eq.1.and.ii.eq.1)then
print *,"CC=",AIJpqContainer(cnti,cntj,pmodel,qmodel,extype,NSOMOI), " p=",p," q=",q ! print *,"CC=",AIJpqContainer(cnti,cntj,pmodel,qmodel,extype,NSOMOI), " p=",p," q=",q
endif !endif
call omp_set_lock(lock(jj)) call omp_set_lock(lock(jj))
do kk = 1,n_st do kk = 1,n_st
psi_out(kk,jj) = psi_out(kk,jj) + meCC1 * psi_in(kk,ii) psi_out(kk,jj) = psi_out(kk,jj) + meCC1 * psi_in(kk,ii)
@ -1643,10 +1643,15 @@ subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze
call obtain_connected_I_foralpha(i, alphas_Icfg(1,1,k), connectedI_alpha, idxs_connectedI_alpha, & call obtain_connected_I_foralpha(i, alphas_Icfg(1,1,k), connectedI_alpha, idxs_connectedI_alpha, &
nconnectedI, excitationIds, excitationTypes, diagfactors) nconnectedI, excitationIds, excitationTypes, diagfactors)
if(nconnectedI .EQ. 0) then if(nconnectedI .EQ. 0) then
cycle cycle
endif endif
!if(i .EQ. 1) then
! print *,'k=',k,' kcfgSOMO=',alphas_Icfg(1,1,k),' ',POPCNT(alphas_Icfg(1,1,k)),' kcfgDOMO=',alphas_Icfg(1,2,k),' ',POPCNT(alphas_Icfg(1,2,k))
!endif
! 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.
totcolsTKI = 0 totcolsTKI = 0
rowsTKI = -1 rowsTKI = -1
@ -1685,14 +1690,21 @@ subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze
rowsikpq = AIJpqMatrixDimsList(NSOMOalpha,extype,pmodel,qmodel,1) rowsikpq = AIJpqMatrixDimsList(NSOMOalpha,extype,pmodel,qmodel,1)
colsikpq = AIJpqMatrixDimsList(NSOMOalpha,extype,pmodel,qmodel,2) colsikpq = AIJpqMatrixDimsList(NSOMOalpha,extype,pmodel,qmodel,2)
rowsTKI = rowsikpq rowsTKI = rowsikpq
!if(i.eq.1) then
! print *,rowsTKI,colsikpq," | ",pmodel,qmodel,extype,NSOMOalpha
!endif
do m = 1,colsikpq do m = 1,colsikpq
do l = 1,rowsTKI do l = 1,rowsTKI
do kk = 1,n_st do kk = 1,n_st
TKI(kk,l,totcolsTKI+m) = AIJpqContainer(l,m,pmodel,qmodel,extype,NSOMOalpha) & TKI(kk,l,totcolsTKI+m) = AIJpqContainer(l,m,pmodel,qmodel,extype,NSOMOalpha) &
* psi_in(kk,idxs_connectedI_alpha(j)+m-1) * psi_in(kk,idxs_connectedI_alpha(j)+m-1)
enddo enddo
!if(i.eq.1) then
! print *,AIJpqContainer(l,m,pmodel,qmodel,extype,NSOMOalpha)
!endif
enddo enddo
enddo enddo
diagfactors_0 = diagfactors(j)*0.5d0 diagfactors_0 = diagfactors(j)*0.5d0
moi = excitationIds(1,j) ! p moi = excitationIds(1,j) ! p
mok = excitationIds(2,j) ! q mok = excitationIds(2,j) ! q