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Anthony Scemama 2021-03-17 23:23:59 +01:00
parent caacc5dba0
commit 8b5d4a5bb9
3 changed files with 64 additions and 98 deletions
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18
src/csf/configurations.irp.f
View File

@ -750,7 +750,7 @@ BEGIN_PROVIDER [ integer(bit_kind), dominant_dets_of_cfgs, (N_int,2,N_dominant_d
enddo
END_PROVIDER
subroutine binary_search_cfg(cfgInp,addcfg)
subroutine binary_search_cfg(cfgInp,addcfg,bit_tmp)
use bitmasks
implicit none
BEGIN_DOC
@ -762,10 +762,11 @@ subroutine binary_search_cfg(cfgInp,addcfg)
END_DOC
integer(bit_kind), intent(in) :: cfgInp(N_int,2)
integer , intent(out) :: addcfg
integer*8, intent(in) :: bit_tmp(N_configuration)
logical :: found
integer :: l, r, j, k
integer*8 :: bit_tmp, key
integer*8 :: key
integer*8, external :: configuration_search_key
@ -777,19 +778,15 @@ subroutine binary_search_cfg(cfgInp,addcfg)
j = shiftr(r-l,1)
do while (j>=1)
j = j+l
bit_tmp = configuration_search_key(psi_configuration(1,1,j),N_int)
if (bit_tmp == key) then
if (bit_tmp(j) == key) then
! Find 1st element which matches the key
if (j > 1) then
bit_tmp = configuration_search_key(psi_configuration(1,1,j-1),N_int)
do while (j>1 .and. bit_tmp == key)
bit_tmp = configuration_search_key(psi_configuration(1,1,j-1),N_int)
do while (j>1 .and. bit_tmp(j-1) == key)
j = j-1
enddo
bit_tmp = key
endif
! Find correct element matching the key
do while (bit_tmp == key)
do while (bit_tmp(j) == key)
found = .True.
do k=1,N_int
found = found .and. (psi_configuration(k,1,j) == cfgInp(k,1))&
@ -800,11 +797,10 @@ subroutine binary_search_cfg(cfgInp,addcfg)
return
endif
j = j+1
bit_tmp = configuration_search_key(psi_configuration(1,1,j),N_int)
enddo
addcfg = -1
return
else if (bit_tmp > key) then
else if (bit_tmp(j) > key) then
r = j
else
l = j

6
src/csf/create_excitations.irp.f
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@ -226,7 +226,7 @@ subroutine generate_all_singles_cfg(cfg,singles,n_singles,Nint)
enddo
end
subroutine generate_all_singles_cfg_with_type(cfgInp,singles,idxs_singles,pq_singles,ex_type_singles,n_singles,Nint)
subroutine generate_all_singles_cfg_with_type(bit_tmp,cfgInp,singles,idxs_singles,pq_singles,ex_type_singles,n_singles,Nint)
implicit none
use bitmasks
BEGIN_DOC
@ -238,6 +238,7 @@ subroutine generate_all_singles_cfg_with_type(cfgInp,singles,idxs_singles,pq_sin
! ex_type_singles : on output contains type of excitations :
!
END_DOC
integer*8, intent(in) :: bit_tmp(N_configuration)
integer, intent(in) :: Nint
integer, intent(inout) :: n_singles
integer, intent(out) :: idxs_singles(*)
@ -251,6 +252,7 @@ subroutine generate_all_singles_cfg_with_type(cfgInp,singles,idxs_singles,pq_sin
integer(bit_kind) :: single(Nint,2)
logical :: i_ok
n_singles = 0
!TODO
!Make list of Somo and Domo for holes
@ -261,7 +263,7 @@ subroutine generate_all_singles_cfg_with_type(cfgInp,singles,idxs_singles,pq_sin
addcfg = -1
call do_single_excitation_cfg_with_type(cfgInp,single,i_hole,i_particle,ex_type,i_ok)
if (i_ok) then
call binary_search_cfg(single,addcfg)
call binary_search_cfg(single,addcfg,bit_tmp)
if(addcfg .EQ. -1) cycle
n_singles = n_singles + 1
do k=1,Nint

138
src/csf/sigma_vector.irp.f
View File

@ -966,8 +966,16 @@ subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze
iend_cfg = psi_csf_to_config_data(iend)
integer*8, allocatable :: bit_tmp(:)
integer*8, external :: configuration_search_key
double precision :: diagfactors_0
allocate( bit_tmp(N_configuration))
do j=1,N_configuration
bit_tmp(j) = configuration_search_key(psi_configuration(1,1,j),N_int)
enddo
call omp_set_max_active_levels(1)
!$OMP PARALLEL &
!$OMP PARALLEL &
!$OMP DEFAULT(NONE) &
!$OMP private(i,icfg, isomo, idomo, NSOMOI, NSOMOJ, nholes, k, listholes,&
!$OMP holetype, vmotype, nvmos, listvmos, starti, endi, &
@ -979,11 +987,11 @@ subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze
!$OMP idxs_connectedI_alpha,nconnectedI,excitationIds,excitationTypes,diagfactors,&
!$OMP totcolsTKI,rowsTKI,NSOMOalpha,rowsikpq, &
!$OMP colsikpq, GIJpqrs,TKIGIJ,j,l,m,TKI,CCmattmp, moi, moj, mok, mol,&
!$OMP diagfac, tmpvar) &
!$OMP diagfac, tmpvar, diagfactors_0) &
!$OMP shared(istart_cfg, iend_cfg, psi_configuration, mo_num, psi_config_data,&
!$OMP N_int, N_st, psi_out, psi_in, h_core_ri, AIJpqContainer,&
!$OMP sze, NalphaIcfg_list,alphasIcfg_list, &
!$OMP AIJpqMatrixDimsList, diag_energies, n_CSF, lock)
!$OMP sze, NalphaIcfg_list,alphasIcfg_list, bit_tmp, &
!$OMP AIJpqMatrixDimsList, diag_energies, n_CSF, lock, NBFmax)
allocate(singlesI(N_INT,2,max(sze,100)))
allocate(idxs_singlesI(max(sze,100)))
@ -1049,16 +1057,16 @@ subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze
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,&
call generate_all_singles_cfg_with_type(bit_tmp,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))
@ -1091,10 +1099,10 @@ subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze
do jj = startj, endj
cntj = jj-startj+1
!meCC1 = AIJpqContainer(NSOMOI,extype,pmodel,qmodel,cnti,cntj)
meCC1 = AIJpqContainer(cnti,cntj,pmodel,qmodel,extype,NSOMOI)
meCC1 = AIJpqContainer(cnti,cntj,pmodel,qmodel,extype,NSOMOI)* h_core_ri(p,q)
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)
psi_out(kk,jj) = psi_out(kk,jj) + meCC1 * psi_in(kk,ii)
enddo
call omp_unset_lock(lock(jj))
enddo
@ -1123,6 +1131,7 @@ subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze
allocate(excitationTypes(max(sze,100)))
allocate(diagfactors(max(sze,100)))
allocate(idslistconnectedJ(max(sze,100)))
allocate(CCmattmp(n_st,NBFmax))
! Loop over all selected configurations
!$OMP DO SCHEDULE(dynamic,16)
@ -1142,23 +1151,20 @@ subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze
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)
!print *,"I=",i," Nal=",Nalphas_Icfg
call obtain_connected_J_givenI(i, Icfg, listconnectedJ, idslistconnectedJ, nconnectedJ)
!print *,"size listconnected=",size(listconnectedJ)
!do k=1,nconnectedJ
! print *," idJ =",idslistconnectedJ(k)
!enddo
! 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)
call obtain_connected_I_foralpha_fromfilterdlist(i,nconnectedJ, idslistconnectedJ, listconnectedJ, alphas_Icfg(1,1,k),connectedI_alpha,idxs_connectedI_alpha,nconnectedI,excitationIds,excitationTypes,diagfactors)
!print *,"\t---Ia=",k," NconI=",nconnectedI
call obtain_connected_I_foralpha_fromfilterdlist(i,nconnectedJ, idslistconnectedJ, &
listconnectedJ, alphas_Icfg(1,1,k),connectedI_alpha,idxs_connectedI_alpha,nconnectedI, &
excitationIds,excitationTypes,diagfactors)
if(nconnectedI .EQ. 0) then
cycle
@ -1166,30 +1172,22 @@ subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze
totcolsTKI = 0
rowsTKI = -1
NSOMOalpha = getNSOMO(alphas_Icfg(:,:,k))
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
rowsTKI = rowsikpq
enddo
allocate(TKI(n_st,rowsTKI,totcolsTKI)) ! coefficients of CSF
! Initialize the inegral container
! Initialize the integral container
! dims : (totcolsTKI, nconnectedI)
allocate(GIJpqrs(totcolsTKI,nconnectedI)) ! gpqrs
allocate(TKIGIJ(n_st,rowsTKI,nconnectedI)) ! TKI * gpqrs
@ -1197,7 +1195,6 @@ subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze
totcolsTKI = 0
do j = 1,nconnectedI
NSOMOalpha = getNSOMO(alphas_Icfg(:,:,k))
NSOMOI = getNSOMO(connectedI_alpha(:,:,j))
p = excitationIds(1,j)
q = excitationIds(2,j)
@ -1205,43 +1202,25 @@ subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze
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(kk,idxs_connectedI_alpha(j)+m-1)
!enddo
!enddo
do m = 1,colsikpq
! tmpvar = CCmattmp(m,kk)
do l = 1,rowsTKI
do kk = 1,n_st
!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)
!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
diagfactors_0 = diagfactors(j)*0.5d0
moi = excitationIds(1,j) ! p
mok = excitationIds(2,j) ! q
do l=1,nconnectedI
moj = excitationIds(2,l) ! s
mol = excitationIds(1,l) ! r
diagfac = diagfactors_0 * diagfactors(l)* mo_two_e_integral(mok,mol,moi,moj)! g(pq,sr) = <ps,qr>
do m = 1,colsikpq
! <ij|kl> = (ik|jl)
GIJpqrs(totcolsTKI+m,l) = diagfac
enddo
enddo
totcolsTKI += colsikpq
enddo
@ -1257,40 +1236,28 @@ subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze
! Collect the result
totcolsTKI = 0
do j = 1,nconnectedI
NSOMOalpha = getNSOMO(alphas_Icfg(:,:,k))
NSOMOI = getNSOMO(connectedI_alpha(:,:,j))
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)
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)
allocate(CCmattmp(n_st,colsikpq))
CCmattmp = 0.d0
call dgemm('N','N', n_st, colsikpq, rowsTKI, 1.d0, &
TKIGIJ(1:n_st,1:rowsTKI,j), n_st, &
AIJpqContainer(1:rowsTKI,1:colsikpq,pmodel,qmodel,extype,NSOMOalpha), rowsTKI, 0.d0, &
CCmattmp, size(CCmattmp,1) )
!do kk=1,n_st
! do m=1,colsikpq
! do l=1,rowsTKI
! CCmattmp(kk,m) += TKIGIJ(kk,l,j) * AIJpqContainer(l,m,pmodel,qmodel,extype,NSOMOalpha)
! enddo
! enddo
!enddo
call dgemm('N','N', n_st, colsikpq, rowsTKI, 1.d0, &
TKIGIJ(1,1,j), size(TKIGIJ,1), &
AIJpqContainer(1,1,pmodel,qmodel,extype,NSOMOalpha), &
size(AIJpqContainer,1), 0.d0, &
CCmattmp, size(CCmattmp,1) )
do m = 1,colsikpq
!do l = 1,rowsTKI
call omp_set_lock(lock(idxs_connectedI_alpha(j)+m-1))
do kk = 1,n_st
!call omp_set_lock(lock(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)
psi_out(kk,idxs_connectedI_alpha(j)+m-1) += CCmattmp(kk,m)
!call omp_unset_lock(lock(idxs_connectedI_alpha(j)+m-1))
!enddo
enddo
call omp_unset_lock(lock(idxs_connectedI_alpha(j)+m-1))
enddo
enddo
deallocate(CCmattmp)
totcolsTKI += colsikpq
enddo
@ -1302,6 +1269,7 @@ subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze
enddo ! loop over I
!$OMP END DO
call omp_set_max_active_levels(4)
deallocate(CCmattmp)
deallocate(connectedI_alpha)
deallocate(idxs_connectedI_alpha)
deallocate(excitationIds)