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Fixed OpenMP

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This commit is contained in:
Anthony Scemama 2021-03-16 01:13:44 +01:00
parent 622fc1531c
commit acef0b913b
3 changed files with 215 additions and 595 deletions
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3
src/cipsi/pt2_stoch_routines.irp.f
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@ -287,7 +287,8 @@ subroutine ZMQ_pt2(E, pt2_data, pt2_data_err, relative_error, N_in)
call write_int(6,nproc_target,'Number of threads for PT2')
call write_double(6,mem,'Memory (Gb)')
call omp_set_nested(.false.)
call omp_set_max_active_levels(1)
print '(A)', '========== ======================= ===================== ===================== ==========='

10
src/csf/obtain_I_foralpha.irp.f
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@ -56,6 +56,7 @@ subroutine obtain_connected_I_foralpha(idxI, Ialpha, connectedI, idxs_connectedI
p = 0
q = 0
if (N_int > 1) stop 'obtain_connected_i_foralpha : N_int > 1'
do i=idxI,end_index
Isomo = Ialpha(1,1)
Idomo = Ialpha(1,2)
@ -71,16 +72,7 @@ subroutine obtain_connected_I_foralpha(idxI, Ialpha, connectedI, idxs_connectedI
ndiffDOMO = POPCNT(diffDOMO)
nxordiffSOMODOMO = POPCNT(xordiffSOMODOMO)
nxordiffSOMODOMO += ndiffSOMO + ndiffDOMO
!print *,"-I--i=",i,ndiffSOMO,ndiffDOMO,nxordiffSOMODOMO!Isomo,Jsomo,ndiffSOMO,ndiffDOMO
!if((ndiffSOMO + ndiffDOMO) .EQ. 0) cycle
!print *,POPCNT(IEOR(diffSOMO,diffDOMO)), ndiffDOMO
!if(POPCNT(IEOR(diffSOMO,diffDOMO)) .LE. 1 .AND. ndiffDOMO .LT. 3) then
if((nxordiffSOMODOMO .EQ. 4) .AND. ndiffSOMO .EQ. 2) then
!call debug_spindet(Isomo,1)
!call debug_spindet(Idomo,1)
!print *,"-J--i=",i,Idomo,Jdomo,">",N_configuration
!call debug_spindet(Jsomo,1)
!call debug_spindet(Jdomo,1)
select case(ndiffDOMO)
case (0)
! SOMO -> VMO

789
src/csf/sigma_vector.irp.f
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@ -232,8 +232,7 @@ end subroutine get_phase_qp_to_cfg
print *,"Norm det=",norm_det1, size(psi_coef_config,1), " Dim csf=", countcsf
!$OMP END MASTER
!$OMP END PARALLEL
call omp_set_nested(.True.)
call omp_set_max_active_levels(4)
END_PROVIDER
@ -987,12 +986,6 @@ subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze
allocate(excitationIds_single(2,max(sze,100)))
allocate(excitationTypes_single(max(sze,100)))
!
allocate(alphas_Icfg(N_INT,2,max(sze,100)))
allocate(connectedI_alpha(N_INT,2,max(sze,100)))
allocate(idxs_connectedI_alpha(max(sze,100)))
allocate(excitationIds(2,max(sze,100)))
allocate(excitationTypes(max(sze,100)))
allocate(diagfactors(max(sze,100)))
!!! Single Excitations !!!
@ -1019,20 +1012,20 @@ subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze
! bitmasks
!do k = n_core_orb+1,n_core_orb + n_act_orb
do k = 1,mo_num
if(POPCNT(IAND(Isomo,IBSET(0_8,k-1))) .EQ. 1) then
nholes += 1
listholes(nholes) = k
holetype(nholes) = 1
endif
if(POPCNT(IAND(Isomo,IBSET(0_8,k-1))) .EQ. 1) then
nholes += 1
listholes(nholes) = k
holetype(nholes) = 1
endif
enddo
! holes in DOMO
!do k = n_core_orb+1,n_core_orb + n_act_orb
do k = 1,mo_num
if(POPCNT(IAND(Idomo,IBSET(0_8,k-1))) .EQ. 1) then
nholes += 1
listholes(nholes) = k
holetype(nholes) = 2
endif
if(POPCNT(IAND(Idomo,IBSET(0_8,k-1))) .EQ. 1) then
nholes += 1
listholes(nholes) = k
holetype(nholes) = 2
endif
enddo
! find vmos
@ -1041,16 +1034,16 @@ subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze
nvmos = 0
!do k = n_core_orb+1,n_core_orb + n_act_orb
do k = 1,mo_num
!print *,i,IBSET(0,i-1),POPCNT(IAND(Isomo,(IBSET(0_8,i-1)))), POPCNT(IAND(Idomo,(IBSET(0_8,i-1))))
if(POPCNT(IAND(Isomo,(IBSET(0_8,k-1)))) .EQ. 0 .AND. POPCNT(IAND(Idomo,(IBSET(0_8,k-1)))) .EQ. 0) then
nvmos += 1
listvmos(nvmos) = k
vmotype(nvmos) = 0
else if(POPCNT(IAND(Isomo,(IBSET(0_8,k-1)))) .EQ. 1 .AND. POPCNT(IAND(Idomo,(IBSET(0_8,k-1)))) .EQ. 0 ) then
nvmos += 1
listvmos(nvmos) = k
vmotype(nvmos) = 1
end if
!print *,i,IBSET(0,i-1),POPCNT(IAND(Isomo,(IBSET(0_8,i-1)))), POPCNT(IAND(Idomo,(IBSET(0_8,i-1))))
if(POPCNT(IAND(Isomo,(IBSET(0_8,k-1)))) .EQ. 0 .AND. POPCNT(IAND(Idomo,(IBSET(0_8,k-1)))) .EQ. 0) then
nvmos += 1
listvmos(nvmos) = k
vmotype(nvmos) = 0
else if(POPCNT(IAND(Isomo,(IBSET(0_8,k-1)))) .EQ. 1 .AND. POPCNT(IAND(Idomo,(IBSET(0_8,k-1)))) .EQ. 0 ) then
nvmos += 1
listvmos(nvmos) = k
vmotype(nvmos) = 1
end if
enddo
@ -1059,231 +1052,210 @@ subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze
endi = psi_config_data(i,2)
NSOMOI = getNSOMO(Icfg)
call generate_all_singles_cfg_with_type(Icfg,singlesI,idxs_singlesI,excitationIds_single, &
excitationTypes_single,nsinglesI,N_int)
call generate_all_singles_cfg_with_type(Icfg,singlesI,idxs_singlesI,excitationIds_single,&
excitationTypes_single,nsinglesI,N_int)
do j = 1,nsinglesI
idxI = idxs_singlesI(j)
NSOMOJ = getNSOMO(singlesI(1,1,j))
p = excitationIds_single(1,j)
q = excitationIds_single(2,j)
extype = excitationTypes_single(j)
! Off diagonal terms
call convertOrbIdsToModelSpaceIds(Icfg, singlesI(1,1,j), p, q, extype, pmodel, qmodel)
Jsomo = singlesI(1,1,j)
Jdomo = singlesI(1,2,j)
idxI = idxs_singlesI(j)
NSOMOJ = getNSOMO(singlesI(1,1,j))
p = excitationIds_single(1,j)
q = excitationIds_single(2,j)
extype = excitationTypes_single(j)
! Off diagonal terms
call convertOrbIdsToModelSpaceIds(Icfg, singlesI(1,1,j), p, q, extype, pmodel, qmodel)
Jsomo = singlesI(1,1,j)
Jdomo = singlesI(1,2,j)
! Add the hole on J
if(POPCNT(IAND(Jsomo,IBSET(0_8,q-1))) .EQ. 1 .AND. POPCNT(IAND(Isomo,IBSET(0_8,q-1))) .EQ. 0) then
nholes += 1
listholes(nholes) = q
holetype(nholes) = 1
endif
if((POPCNT(IAND(Jdomo,IBSET(0_8,q-1))) .EQ. 1 .AND. POPCNT(IAND(Idomo,IBSET(0_8,q-1))) .EQ. 0) .AND. POPCNT(IAND(Isomo,IBSET(0_8,q-1))) .EQ. 0) then
nholes += 1
listholes(nholes) = q
holetype(nholes) = 2
endif
! Add the hole on J
if(POPCNT(IAND(Jsomo,IBSET(0_8,q-1))) .EQ. 1 .AND. POPCNT(IAND(Isomo,IBSET(0_8,q-1))) .EQ. 0) then
nholes += 1
listholes(nholes) = q
holetype(nholes) = 1
endif
if((POPCNT(IAND(Jdomo,IBSET(0_8,q-1))) .EQ. 1 .AND. POPCNT(IAND(Idomo,IBSET(0_8,q-1))) .EQ. 0) .AND. POPCNT(IAND(Isomo,IBSET(0_8,q-1))) .EQ. 0) then
nholes += 1
listholes(nholes) = q
holetype(nholes) = 2
endif
startj = psi_config_data(idxI,1)
endj = psi_config_data(idxI,2)
startj = psi_config_data(idxI,1)
endj = psi_config_data(idxI,2)
!!! One-electron contribution !!!
do kk = 1,n_st
cnti = 0
do ii = starti, endi
cnti += 1
cntj = 0
do jj = startj, endj
cntj += 1
!meCC1 = AIJpqContainer(NSOMOI,extype,pmodel,qmodel,cnti,cntj)
meCC1 = AIJpqContainer(cnti,cntj,pmodel,qmodel,extype,NSOMOI)
psi_out(kk,jj) += meCC1 * psi_in(kk,ii) * h_core_ri(p,q)
enddo
enddo
!!! One-electron contribution !!!
do ii = starti, endi
cnti = ii-starti+1
do jj = startj, endj
cntj = jj-startj+1
!meCC1 = AIJpqContainer(NSOMOI,extype,pmodel,qmodel,cnti,cntj)
meCC1 = AIJpqContainer(cnti,cntj,pmodel,qmodel,extype,NSOMOI)
call omp_set_lock(lock(jj))
do kk = 1,n_st
psi_out(kk,jj) += meCC1 * psi_in(kk,ii) * h_core_ri(p,q)
enddo
call omp_unset_lock(lock(jj))
enddo
enddo
! Undo setting in listholes
if(POPCNT(IAND(Jsomo,IBSET(0_8,q-1))) .EQ. 1 .AND. POPCNT(IAND(Isomo,IBSET(0_8,q-1))) .EQ. 0) then
nholes -= 1
! Undo setting in listholes
if(POPCNT(IAND(Jsomo,IBSET(0_8,q-1))) .EQ. 1 .AND. POPCNT(IAND(Isomo,IBSET(0_8,q-1))) .EQ. 0) then
nholes -= 1
endif
if((POPCNT(IAND(Jdomo,IBSET(0_8,q-1))) .EQ. 1 .AND. POPCNT(IAND(Idomo,IBSET(0_8,q-1))) .EQ. 0) .AND. POPCNT(IAND(Isomo,IBSET(0_8,q-1))) .EQ. 0) then
nholes -= 1
endif
enddo
enddo
!$OMP END DO
deallocate(singlesI)
deallocate(idxs_singlesI)
deallocate(excitationIds_single)
deallocate(excitationTypes_single)
allocate(alphas_Icfg(N_INT,2,max(sze,100)))
allocate(connectedI_alpha(N_INT,2,max(sze,100)))
allocate(idxs_connectedI_alpha(max(sze,100)))
allocate(excitationIds(2,max(sze,100)))
allocate(excitationTypes(max(sze,100)))
allocate(diagfactors(max(sze,100)))
! Loop over all selected configurations
!$OMP DO SCHEDULE(dynamic,16)
do i = istart_cfg,iend_cfg
! if Seniority_range > 8 then
! continue
! else
! cycle
Icfg(1,1) = psi_configuration(1,1,i)
Icfg(1,2) = psi_configuration(1,2,i)
starti = psi_config_data(i,1)
endi = psi_config_data(i,2)
! Returns all unique (checking the past) singly excited cfgs connected to I
Nalphas_Icfg = 0
! TODO:
! test if size(alphas_Icfg,1) < Nmo**2) then deallocate + allocate
!call obtain_associated_alphaI(i, Icfg, alphas_Icfg, Nalphas_Icfg)
Nalphas_Icfg = NalphaIcfg_list(i)
alphas_Icfg(1:N_int,1:2,1:Nalphas_Icfg) = alphasIcfg_list(1:n_int,1:2,i,1: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.
do k = 1,Nalphas_Icfg
! Now generate all singly excited with respect to a given alpha CFG
call obtain_connected_I_foralpha(i,alphas_Icfg(1,1,k),connectedI_alpha,idxs_connectedI_alpha,nconnectedI,excitationIds,excitationTypes,diagfactors)
totcolsTKI = 0
rowsTKI = -1
do j = 1,nconnectedI
NSOMOalpha = getNSOMO(alphas_Icfg(1,1,k))
NSOMOI = getNSOMO(connectedI_alpha(1,1,j))
p = excitationIds(1,j)
q = excitationIds(2,j)
extype = excitationTypes(j)
call convertOrbIdsToModelSpaceIds(alphas_Icfg(1,1,k), connectedI_alpha(1,1,j), p, q, extype, pmodel, qmodel)
! for E_pp E_rs and E_ppE_rr case
if(p.EQ.q) then
NSOMOalpha = NSOMOI
endif
if((POPCNT(IAND(Jdomo,IBSET(0_8,q-1))) .EQ. 1 .AND. POPCNT(IAND(Idomo,IBSET(0_8,q-1))) .EQ. 0) .AND. POPCNT(IAND(Isomo,IBSET(0_8,q-1))) .EQ. 0) then
nholes -= 1
endif
enddo
! enddo
! !$OMP END DO
rowsikpq = AIJpqMatrixDimsList(NSOMOalpha,extype,pmodel,qmodel,1)
colsikpq = AIJpqMatrixDimsList(NSOMOalpha,extype,pmodel,qmodel,2)
totcolsTKI += colsikpq
! if(rowsTKI .LT. rowsikpq .AND. rowsTKI .NE. -1) then
! print *,">",j,"Something is wrong in sigma-vector", rowsTKI, rowsikpq, "(p,q)=",pmodel,qmodel,"ex=",extype,"na=",NSOMOalpha," nI=",NSOMOI
! !rowsTKI = rowsikpq
! else
rowsTKI = rowsikpq
! endif
enddo
! Loop over all selected configurations
! !$OMP DO SCHEDULE(dynamic,128)
! do i = istart_cfg,iend_cfg
allocate(TKI(n_st,rowsTKI,totcolsTKI)) ! coefficients of CSF
! Initialize the inegral container
! dims : (totcolsTKI, nconnectedI)
allocate(GIJpqrs(totcolsTKI,nconnectedI)) ! gpqrs
allocate(TKIGIJ(n_st,rowsTKI,nconnectedI)) ! TKI * gpqrs
! if Seniority_range > 8 then
! continue
! else
! cycle
Icfg(1,1) = psi_configuration(1,1,i)
Icfg(1,2) = psi_configuration(1,2,i)
starti = psi_config_data(i,1)
endi = psi_config_data(i,2)
! Returns all unique (checking the past) singly excited cfgs connected to I
Nalphas_Icfg = 0
! TODO:
! test if size(alphas_Icfg,1) < Nmo**2) then deallocate + allocate
!call obtain_associated_alphaI(i, Icfg, alphas_Icfg, Nalphas_Icfg)
Nalphas_Icfg = NalphaIcfg_list(i)
alphas_Icfg(1:n_int,1:2,1:Nalphas_Icfg) = alphasIcfg_list(1:n_int,1:2,i,1: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.
do k = 1,Nalphas_Icfg
! Now generate all singly excited with respect to a given alpha CFG
call obtain_connected_I_foralpha(i,alphas_Icfg(1,1,k),connectedI_alpha,idxs_connectedI_alpha,nconnectedI,excitationIds,excitationTypes,diagfactors)
if(nconnectedI .EQ. 0) then
cycle
endif
totcolsTKI = 0
rowsTKI = -1
do j = 1,nconnectedI
NSOMOalpha = getNSOMO(alphas_Icfg(:,:,k))
NSOMOI = getNSOMO(connectedI_alpha(:,:,j))
p = excitationIds(1,j)
q = excitationIds(2,j)
extype = excitationTypes(j)
call convertOrbIdsToModelSpaceIds(alphas_Icfg(1,1,k), connectedI_alpha(1,1,j), p, q, extype, pmodel, qmodel)
! for E_pp E_rs and E_ppE_rr case
if(p.EQ.q) then
NSOMOalpha = NSOMOI
endif
rowsikpq = AIJpqMatrixDimsList(NSOMOalpha,extype,pmodel,qmodel,1)
colsikpq = AIJpqMatrixDimsList(NSOMOalpha,extype,pmodel,qmodel,2)
totcolsTKI += colsikpq
if(rowsTKI .LT. rowsikpq .AND. rowsTKI .NE. -1) then
print *,">",j,"Something is wrong in sigma-vector", rowsTKI, rowsikpq, "(p,q)=",pmodel,qmodel,"ex=",extype,"na=",NSOMOalpha," nI=",NSOMOI
!rowsTKI = rowsikpq
else
rowsTKI = rowsikpq
endif
totcolsTKI = 0
do j = 1,nconnectedI
NSOMOalpha = getNSOMO(alphas_Icfg(1,1,k))
NSOMOI = getNSOMO(connectedI_alpha(1,1,j))
p = excitationIds(1,j)
q = excitationIds(2,j)
extype = excitationTypes(j)
call convertOrbIdsToModelSpaceIds(alphas_Icfg(1,1,k), connectedI_alpha(1,1,j), p, q, extype, pmodel, qmodel)
rowsikpq = AIJpqMatrixDimsList(NSOMOalpha,extype,pmodel,qmodel,1)
colsikpq = AIJpqMatrixDimsList(NSOMOalpha,extype,pmodel,qmodel,2)
do m = 1,colsikpq
do l = 1,rowsTKI
do kk = 1,n_st
TKI(kk,l,totcolsTKI+m) = AIJpqContainer(l,m,pmodel,qmodel,extype,NSOMOalpha) * psi_in(kk,idxs_connectedI_alpha(j)+m-1)
enddo
enddo
enddo
allocate(TKI(n_st,rowsTKI,totcolsTKI)) ! coefficients of CSF
! Initialize the inegral container
! dims : (totcolsTKI, nconnectedI)
allocate(GIJpqrs(totcolsTKI,nconnectedI)) ! gpqrs
allocate(TKIGIJ(n_st,rowsTKI,nconnectedI)) ! TKI * gpqrs
totcolsTKI = 0
do j = 1,nconnectedI
NSOMOalpha = getNSOMO(alphas_Icfg(:,:,k))
NSOMOI = getNSOMO(connectedI_alpha(:,:,j))
p = excitationIds(1,j)
q = excitationIds(2,j)
extype = excitationTypes(j)
call convertOrbIdsToModelSpaceIds(alphas_Icfg(:,:,k), connectedI_alpha(:,:,j), p, q, extype, pmodel, qmodel)
rowsikpq = AIJpqMatrixDimsList(NSOMOalpha,extype,pmodel,qmodel,1)
colsikpq = AIJpqMatrixDimsList(NSOMOalpha,extype,pmodel,qmodel,2)
allocate(CCmattmp(colsikpq,n_st))
!do kk = 1,n_st
!do m = 1,colsikpq
! CCmattmp(m,kk) = psi_in(idxs_connectedI_alpha(j)+m-1,kk)
!enddo
!enddo
do m = 1,colsikpq
do l = 1,rowsTKI
do kk = 1,n_st
!tmpvar = CCmattmp(m,kk)
!TKI(kk,l,totcolsTKI+m) = AIJpqContainer(NSOMOalpha,extype,pmodel,qmodel,l,m) * tmpvar
!TKI(kk,l,totcolsTKI+m) = AIJpqContainer(l,m,pmodel,qmodel,extype,NSOMOalpha) * tmpvar
TKI(kk,l,totcolsTKI+m) = AIJpqContainer(l,m,pmodel,qmodel,extype,NSOMOalpha) * psi_in(kk,idxs_connectedI_alpha(j)+m-1)
enddo
enddo
enddo
deallocate(CCmattmp)
do m = 1,colsikpq
do l = 1,nconnectedI
! <ij|kl> = (ik|jl)
moi = excitationIds(1,j) ! p
mok = excitationIds(2,j) ! q
moj = excitationIds(2,l) ! s
mol = excitationIds(1,l) ! r
if(moi.EQ.mok .AND. moj.EQ.mol)then
diagfac = diagfactors(j)
diagfac *= diagfactors(l)
!print *,"integrals (",totcolsTKI+m,l,")",mok,moi,mol,moj, "|", diagfac
GIJpqrs(totcolsTKI+m,l) = diagfac*0.5d0*mo_two_e_integral(mok,mol,moi,moj) ! g(pq,sr) = <ps,qr>
else
diagfac = diagfactors(j)*diagfactors(l)
!print *,"integrals (",totcolsTKI+m,l,")",mok,moi,mol,moj, "|", diagfac
GIJpqrs(totcolsTKI+m,l) = diagfac*0.5d0*mo_two_e_integral(mok,mol,moi,moj) ! g(pq,sr) = <ps,qr>
!endif
endif
enddo
enddo
totcolsTKI += colsikpq
do m = 1,colsikpq
do l = 1,nconnectedI
! <ij|kl> = (ik|jl)
moi = excitationIds(1,j) ! p
mok = excitationIds(2,j) ! q
moj = excitationIds(2,l) ! s
mol = excitationIds(1,l) ! r
if(moi.EQ.mok .AND. moj.EQ.mol)then
diagfac = diagfactors(j)
diagfac *= diagfactors(l)
!print *,"integrals (",totcolsTKI+m,l,")",mok,moi,mol,moj, "|", diagfac
GIJpqrs(totcolsTKI+m,l) = diagfac*0.5d0*mo_two_e_integral(mok,mol,moi,moj) ! g(pq,sr) = <ps,qr>
else
diagfac = diagfactors(j)*diagfactors(l)
!print *,"integrals (",totcolsTKI+m,l,")",mok,moi,mol,moj, "|", diagfac
GIJpqrs(totcolsTKI+m,l) = diagfac*0.5d0*mo_two_e_integral(mok,mol,moi,moj) ! g(pq,sr) = <ps,qr>
!endif
endif
enddo
enddo
totcolsTKI += colsikpq
enddo
! Do big BLAS
! TODO TKI, size(TKI,1)*size(TKI,2)
call dgemm('N','N', rowsTKI*n_st, nconnectedI, totcolsTKI, 1.d0, &
TKI, size(TKI,1)*size(TKI,2), GIJpqrs, size(GIJpqrs,1), 0.d0, &
TKIGIJ , size(TKIGIJ,1)*size(TKIGIJ,2) )
!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
! Do big BLAS
! TODO TKI, size(TKI,1)*size(TKI,2)
call dgemm('N','N', rowsTKI*n_st, nconnectedI, totcolsTKI, 1.d0,&
TKI, size(TKI,1)*size(TKI,2), GIJpqrs, size(GIJpqrs,1), 0.d0,&
TKIGIJ , size(TKIGIJ,1)*size(TKIGIJ,2) )
! Collect the result
totcolsTKI = 0
do j = 1,nconnectedI
NSOMOalpha = getNSOMO(alphas_Icfg(:,:,k))
NSOMOI = getNSOMO(connectedI_alpha(:,:,j))
p = excitationIds(1,j)
q = excitationIds(2,j)
extype = excitationTypes(j)
call convertOrbIdsToModelSpaceIds(alphas_Icfg(:,:,k), connectedI_alpha(:,:,j), p, q, extype, pmodel, qmodel)
rowsikpq = AIJpqMatrixDimsList(NSOMOalpha,extype,pmodel,qmodel,1)
colsikpq = AIJpqMatrixDimsList(NSOMOalpha,extype,pmodel,qmodel,2)
!print *,">j=",j,rowsikpq,colsikpq, ">>",totcolsTKI,",",idxs_connectedI_alpha(j)
do m = 1,colsikpq
!tmpvar = psi_out(kk,idxs_connectedI_alpha(j)+m-1)
do l = 1,rowsTKI
call omp_set_lock(lock(idxs_connectedI_alpha(j)+m-1))
do kk = 1,n_st
!tmpvar += AIJpqContainer(NSOMOalpha,extype,pmodel,qmodel,l,m) * TKIGIJ(kk,l,j)
psi_out(kk,idxs_connectedI_alpha(j)+m-1) += AIJpqContainer(l,m,pmodel,qmodel,extype,NSOMOalpha) * TKIGIJ(kk,l,j)
enddo
call omp_unset_lock(lock(idxs_connectedI_alpha(j)+m-1))
enddo
enddo
totcolsTKI += colsikpq
! Collect the result
totcolsTKI = 0
do j = 1,nconnectedI
NSOMOalpha = getNSOMO(alphas_Icfg(1,1,k))
NSOMOI = getNSOMO(connectedI_alpha(1,1,j))
p = excitationIds(1,j)
q = excitationIds(2,j)
extype = excitationTypes(j)
call convertOrbIdsToModelSpaceIds(alphas_Icfg(:,:,k), connectedI_alpha(:,:,j), p, q, extype, pmodel, qmodel)
rowsikpq = AIJpqMatrixDimsList(NSOMOalpha,extype,pmodel,qmodel,1)
colsikpq = AIJpqMatrixDimsList(NSOMOalpha,extype,pmodel,qmodel,2)
do m = 1,colsikpq
do l = 1,rowsTKI
call omp_set_lock(lock(idxs_connectedI_alpha(j)+m-1))
do kk = 1,n_st
psi_out(kk,idxs_connectedI_alpha(j)+m-1) = psi_out(kk,idxs_connectedI_alpha(j)+m-1) + &
AIJpqContainer(l,m,pmodel,qmodel,extype,NSOMOalpha) * TKIGIJ(kk,l,j)
enddo
call omp_unset_lock(lock(idxs_connectedI_alpha(j)+m-1))
enddo
enddo
totcolsTKI += colsikpq
enddo
deallocate(TKI) ! coefficients of CSF
! Initialize the inegral container
! dims : (totcolsTKI, nconnectedI)
deallocate(GIJpqrs) ! gpqrs
deallocate(TKIGIJ) ! gpqrs
deallocate(TKI) ! coefficients of CSF
! Initialize the inegral container
! dims : (totcolsTKI, nconnectedI)
deallocate(GIJpqrs) ! gpqrs
deallocate(TKIGIJ) ! gpqrs
enddo ! loop over alphas
enddo ! loop over alphas
enddo ! loop over I
!$OMP end do
deallocate(connectedI_alpha)
@ -1304,354 +1276,9 @@ subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze
!$OMP end parallel
call omp_set_max_active_levels(4)
! do i=1,sze
! call omp_deinit_lock(lock(i))
! enddo
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
BEGIN_DOC
! Documentation for sigma-vector calculation
!
! Calculates the result of the
! application of the hamiltonian to the
! wavefunction in CFG basis once
! TODO : Things prepare outside this routine
! 1. Touch the providers for
! a. ApqIJ containers
! b. DET to CSF transformation matrices
! 2. DET to CSF transcormation
! 2. CSF to DET back transcormation
! returns : psi_coef_out_det :
END_DOC
integer,intent(in) :: sze, istart,iend, istep, ishift, n_st
real*8,intent(in) :: psi_in(sze,n_st)
real*8,intent(out) :: psi_out(sze,n_st)
integer(bit_kind) :: Icfg(N_INT,2)
integer :: i,j,k,l,p,q,noccp,noccq, ii, jj, m, n, idxI, kk, nocck,orbk
integer(bit_kind),dimension(:,:,:),allocatable :: alphas_Icfg
integer(bit_kind),dimension(:,:,:),allocatable :: singlesI
integer(bit_kind),dimension(:,:,:),allocatable :: connectedI_alpha
integer,dimension(:),allocatable :: idxs_singlesI
integer,dimension(:),allocatable :: idxs_connectedI_alpha
integer,dimension(:,:),allocatable :: excitationIds_single
integer,dimension(:),allocatable :: excitationTypes_single
integer,dimension(:,:),allocatable :: excitationIds
integer,dimension(:),allocatable :: excitationTypes
real*8,dimension(:),allocatable :: diagfactors
integer :: nholes
integer :: nvmos
integer :: listvmos(mo_num)
integer :: vmotype(mo_num) ! 1 -> VMO 2 -> SOMO
integer :: listholes(mo_num)
integer :: holetype(mo_num) ! 1-> SOMO 2->DOMO
integer :: Nalphas_Icfg, nconnectedI, rowsikpq, colsikpq, nsinglesI
integer :: extype,NSOMOalpha,NSOMOI,NSOMOJ,pmodel,qmodel
integer :: getNSOMO
integer :: totcolsTKI
integer :: rowsTKI
integer :: noccpp
integer :: istart_cfg, iend_cfg
integer*8 :: MS, Isomo, Idomo, Jsomo, Jdomo, Ialpha, Ibeta
integer :: moi, moj, mok, mol, starti, endi, startj, endj, cnti, cntj, cntk
real*8 :: norm_coef_cfg, fac2eints
real*8 :: norm_coef_det
real*8 :: meCC1, meCC2, diagfac
real*8,dimension(:,:,:),allocatable :: TKI
real*8,dimension(:,:),allocatable :: GIJpqrs
real*8,dimension(:,:,:),allocatable :: TKIGIJ
real*8, external :: mo_two_e_integral
real*8, external :: get_two_e_integral
real*8 :: diag_energies(n_CSF)
! allocate
allocate(alphas_Icfg(N_INT,2,max(sze/2,100)))
allocate(singlesI(N_INT,2,max(sze/2,100)))
allocate(connectedI_alpha(N_INT,2,max(sze/2,100)))
allocate(idxs_singlesI(max(sze/2,100)))
allocate(idxs_connectedI_alpha(max(sze/2,100)))
allocate(excitationIds_single(2,max(sze/2,100)))
allocate(excitationTypes_single(max(sze/2,100)))
allocate(excitationIds(2,max(sze/2,100)))
allocate(excitationTypes(max(sze/2,100)))
allocate(diagfactors(max(sze/2,100)))
!print *," sze = ",sze
call calculate_preconditioner_cfg(diag_energies)
MS = 0
norm_coef_cfg=0.d0
psi_out=0.d0
istart_cfg = psi_csf_to_config_data(istart)
iend_cfg = psi_csf_to_config_data(iend)
!!! Single Excitations !!!
do i=istart_cfg,iend_cfg
print *,"I=",i
! if Seniority_range > 8 then
! continue
! else
! cycle
Icfg(1,1) = psi_configuration(1,1,i)
Icfg(1,2) = psi_configuration(1,2,i)
Isomo = Icfg(1,1)
Idomo = Icfg(1,2)
NSOMOI = getNSOMO(Icfg)
! find out all pq holes possible
nholes = 0
! holes in SOMO
! list_act
! list_core
! list_core_inact
! bitmasks
!do k = n_core_orb+1,n_core_orb + n_act_orb
do k = 1,mo_num
if(POPCNT(IAND(Isomo,IBSET(0_8,k-1))) .EQ. 1) then
nholes += 1
listholes(nholes) = k
holetype(nholes) = 1
endif
enddo
! holes in DOMO
!do k = n_core_orb+1,n_core_orb + n_act_orb
do k = 1,mo_num
if(POPCNT(IAND(Idomo,IBSET(0_8,k-1))) .EQ. 1) then
nholes += 1
listholes(nholes) = k
holetype(nholes) = 2
endif
enddo
! find vmos
listvmos = -1
vmotype = -1
nvmos = 0
!do k = n_core_orb+1,n_core_orb + n_act_orb
do k = 1,mo_num
!print *,i,IBSET(0,i-1),POPCNT(IAND(Isomo,(IBSET(0_8,i-1)))), POPCNT(IAND(Idomo,(IBSET(0_8,i-1))))
if(POPCNT(IAND(Isomo,(IBSET(0_8,k-1)))) .EQ. 0 .AND. POPCNT(IAND(Idomo,(IBSET(0_8,k-1)))) .EQ. 0) then
nvmos += 1
listvmos(nvmos) = k
vmotype(nvmos) = 0
else if(POPCNT(IAND(Isomo,(IBSET(0_8,k-1)))) .EQ. 1 .AND. POPCNT(IAND(Idomo,(IBSET(0_8,k-1)))) .EQ. 0 ) then
nvmos += 1
listvmos(nvmos) = k
vmotype(nvmos) = 1
end if
enddo
! Icsf ids
starti = psi_config_data(i,1)
endi = psi_config_data(i,2)
NSOMOI = getNSOMO(Icfg)
call generate_all_singles_cfg_with_type(Icfg,singlesI,idxs_singlesI,excitationIds_single, &
excitationTypes_single,nsinglesI,N_int)
do j = 1,nsinglesI
idxI = idxs_singlesI(j)
NSOMOJ = getNSOMO(singlesI(:,:,j))
p = excitationIds_single(1,j)
q = excitationIds_single(2,j)
extype = excitationTypes_single(j)
! Off diagonal terms
call convertOrbIdsToModelSpaceIds(Icfg, singlesI(:,:,j), p, q, extype, pmodel, qmodel)
Jsomo = singlesI(1,1,j)
Jdomo = singlesI(1,2,j)
! Add the hole on J
if(POPCNT(IAND(Jsomo,IBSET(0_8,q-1))) .EQ. 1 .AND. POPCNT(IAND(Isomo,IBSET(0_8,q-1))) .EQ. 0) then
nholes += 1
listholes(nholes) = q
holetype(nholes) = 1
endif
if((POPCNT(IAND(Jdomo,IBSET(0_8,q-1))) .EQ. 1 .AND. POPCNT(IAND(Idomo,IBSET(0_8,q-1))) .EQ. 0) .AND. POPCNT(IAND(Isomo,IBSET(0_8,q-1))) .EQ. 0) then
nholes += 1
listholes(nholes) = q
holetype(nholes) = 2
endif
startj = psi_config_data(idxI,1)
endj = psi_config_data(idxI,2)
!!! One-electron contribution !!!
do kk = 1,n_st
cnti = 0
do ii = starti, endi
cnti += 1
cntj = 0
do jj = startj, endj
cntj += 1
meCC1 = AIJpqContainer(NSOMOI,extype,pmodel,qmodel,cnti,cntj)
psi_out(jj,kk) += meCC1 * psi_in(ii,kk) * h_core_ri(p,q)
enddo
enddo
enddo
! Undo setting in listholes
if(POPCNT(IAND(Jsomo,IBSET(0_8,q-1))) .EQ. 1 .AND. POPCNT(IAND(Isomo,IBSET(0_8,q-1))) .EQ. 0) then
nholes -= 1
endif
if((POPCNT(IAND(Jdomo,IBSET(0_8,q-1))) .EQ. 1 .AND. POPCNT(IAND(Idomo,IBSET(0_8,q-1))) .EQ. 0) .AND. POPCNT(IAND(Isomo,IBSET(0_8,q-1))) .EQ. 0) then
nholes -= 1
endif
enddo
enddo
!!! Double Excitations !!!
! Loop over all selected configurations
do i = istart_cfg,iend_cfg
! if Seniority_range > 8 then
! continue
! else
! cycle
Icfg(1,1) = psi_configuration(1,1,i)
Icfg(1,2) = psi_configuration(1,2,i)
starti = psi_config_data(i,1)
endi = psi_config_data(i,2)
! Returns all unique (checking the past) singly excited cfgs connected to I
Nalphas_Icfg = 0
! TODO:
! test if size(alphas_Icfg,1) < Nmo**2) then deallocate + allocate
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.
do k = 1,Nalphas_Icfg
! Now generate all singly excited with respect to a given alpha CFG
call obtain_connected_I_foralpha(i,alphas_Icfg(1,1,k),connectedI_alpha,idxs_connectedI_alpha,nconnectedI,excitationIds,excitationTypes,diagfactors)
if(nconnectedI .EQ. 0) then
cycle
endif
totcolsTKI = 0
rowsTKI = -1
do j = 1,nconnectedI
NSOMOalpha = getNSOMO(alphas_Icfg(:,:,k))
NSOMOI = getNSOMO(connectedI_alpha(:,:,j))
p = excitationIds(1,j)
q = excitationIds(2,j)
extype = excitationTypes(j)
call convertOrbIdsToModelSpaceIds(alphas_Icfg(1,1,k), connectedI_alpha(1,1,j), p, q, extype, pmodel, qmodel)
! for E_pp E_rs and E_ppE_rr case
if(p.EQ.q) then
NSOMOalpha = NSOMOI
endif
rowsikpq = AIJpqMatrixDimsList(NSOMOalpha,extype,pmodel,qmodel,1)
colsikpq = AIJpqMatrixDimsList(NSOMOalpha,extype,pmodel,qmodel,2)
totcolsTKI += colsikpq
if(rowsTKI .LT. rowsikpq .AND. rowsTKI .NE. -1) then
print *,">",j,"Something is wrong in sigma-vector", rowsTKI, rowsikpq, "(p,q)=",pmodel,qmodel,"ex=",extype,"na=",NSOMOalpha," nI=",NSOMOI
!rowsTKI = rowsikpq
else
rowsTKI = rowsikpq
endif
enddo
allocate(TKI(rowsTKI,n_st,totcolsTKI)) ! coefficients of CSF
! Initialize the inegral container
! dims : (totcolsTKI, nconnectedI)
allocate(GIJpqrs(totcolsTKI,nconnectedI)) ! gpqrs
allocate(TKIGIJ(rowsTKI,n_st,nconnectedI)) ! gpqrs
totcolsTKI = 0
do j = 1,nconnectedI
NSOMOalpha = getNSOMO(alphas_Icfg(:,:,k))
NSOMOI = getNSOMO(connectedI_alpha(:,:,j))
p = excitationIds(1,j)
q = excitationIds(2,j)
extype = excitationTypes(j)
call convertOrbIdsToModelSpaceIds(alphas_Icfg(:,:,k), connectedI_alpha(:,:,j), p, q, extype, pmodel, qmodel)
rowsikpq = AIJpqMatrixDimsList(NSOMOalpha,extype,pmodel,qmodel,1)
colsikpq = AIJpqMatrixDimsList(NSOMOalpha,extype,pmodel,qmodel,2)
do kk = 1,n_st
do l = 1,rowsTKI
do m = 1,colsikpq
TKI(l,kk,totcolsTKI+m) = AIJpqContainer(NSOMOalpha,extype,pmodel,qmodel,l,m) * psi_in(idxs_connectedI_alpha(j)+m-1,kk)
enddo
enddo
enddo
do m = 1,colsikpq
do l = 1,nconnectedI
! <ij|kl> = (ik|jl)
moi = excitationIds(1,j) ! p
mok = excitationIds(2,j) ! q
moj = excitationIds(2,l) ! s
mol = excitationIds(1,l) ! r
if(moi.EQ.mok .AND. moj.EQ.mol)then
diagfac = diagfactors(j)
diagfac *= diagfactors(l)
!print *,"integrals (",totcolsTKI+m,l,")",mok,moi,mol,moj, "|", diagfac
GIJpqrs(totcolsTKI+m,l) = diagfac*0.5d0*mo_two_e_integral(mok,mol,moi,moj) ! g(pq,sr) = <ps,qr>
else
diagfac = diagfactors(j)*diagfactors(l)
!print *,"integrals (",totcolsTKI+m,l,")",mok,moi,mol,moj, "|", diagfac
GIJpqrs(totcolsTKI+m,l) = diagfac*0.5d0*mo_two_e_integral(mok,mol,moi,moj) ! g(pq,sr) = <ps,qr>
!endif
endif
enddo
enddo
totcolsTKI += colsikpq
enddo
! Do big BLAS
! TODO TKI, size(TKI,1)*size(TKI,2)
call dgemm('N','N', rowsTKI*n_st, nconnectedI, totcolsTKI, 1.d0, &
TKI, size(TKI,1)*n_st, GIJpqrs, size(GIJpqrs,1), 0.d0, &
TKIGIJ , size(TKIGIJ,1)*n_st )
! Collect the result
totcolsTKI = 0
do j = 1,nconnectedI
NSOMOalpha = getNSOMO(alphas_Icfg(:,:,k))
NSOMOI = getNSOMO(connectedI_alpha(:,:,j))
p = excitationIds(1,j)
q = excitationIds(2,j)
extype = excitationTypes(j)
call convertOrbIdsToModelSpaceIds(alphas_Icfg(:,:,k), connectedI_alpha(:,:,j), p, q, extype, pmodel, qmodel)
rowsikpq = AIJpqMatrixDimsList(NSOMOalpha,extype,pmodel,qmodel,1)
colsikpq = AIJpqMatrixDimsList(NSOMOalpha,extype,pmodel,qmodel,2)
!print *,">j=",j,rowsikpq,colsikpq, ">>",totcolsTKI,",",idxs_connectedI_alpha(j)
do kk = 1,n_st
do m = 1,colsikpq
do l = 1,rowsTKI
psi_out(idxs_connectedI_alpha(j)+m-1,kk) += AIJpqContainer(NSOMOalpha,extype,pmodel,qmodel,l,m) * TKIGIJ(l,kk,j)
enddo
enddo
enddo
totcolsTKI += colsikpq
enddo
deallocate(TKI) ! coefficients of CSF
! Initialize the inegral container
! dims : (totcolsTKI, nconnectedI)
deallocate(GIJpqrs) ! gpqrs
deallocate(TKIGIJ) ! gpqrs
enddo ! loop over alphas
enddo ! loop over I
! Add the diagonal contribution
do kk=1,n_st
do i = 1,n_CSF
psi_out(i,kk) += 1.0d0*diag_energies(i)*psi_in(i,kk)
enddo
enddo
end subroutine calculate_sigma_vector_cfg_nst