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Frozen core is working.

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v1j4y 2022-06-17 22:05:54 +02:00
parent a6859c072b
commit 92be856e50
4 changed files with 68 additions and 26 deletions
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39
src/csf/sigma_vector.irp.f
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@ -837,6 +837,7 @@ subroutine calculate_preconditioner_cfg(diag_energies)
real*8 :: hpp
real*8 :: meCC
real*8 :: ecore
real*8 :: core_act_contrib
!PROVIDE h_core_ri
PROVIDE core_fock_operator
@ -863,6 +864,8 @@ subroutine calculate_preconditioner_cfg(diag_energies)
starti = psi_config_data(i,1)
endi = psi_config_data(i,2)
core_act_contrib = 0.0d0
! find out all pq holes possible
nholes = 0
! holes in SOMO
@ -915,6 +918,13 @@ subroutine calculate_preconditioner_cfg(diag_energies)
p = listholes(k)
noccp = holetype(k)
! core-active
do l = 1, n_core_orb
jj = list_core(l)
core_act_contrib += noccp * (2.d0 * mo_two_e_integrals_jj(jj,p) - mo_two_e_integrals_jj_exchange(jj,p))
enddo
! Calculate one-electron
! and two-electron coulomb terms
do l=1,nholes
@ -944,6 +954,10 @@ subroutine calculate_preconditioner_cfg(diag_energies)
enddo
enddo
!print *,"I=",i," core_act=",core_act_contrib
do j=starti,endi
diag_energies(j) += core_act_contrib
end do
enddo
end subroutine calculate_preconditioner_cfg
@ -1345,6 +1359,7 @@ subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze
real*8, external :: get_two_e_integral
real*8,dimension(:),allocatable:: diag_energies
real*8 :: tmpvar, tmptot
real*8 :: core_act_contrib
integer(omp_lock_kind), allocatable :: lock(:)
call omp_set_max_active_levels(1)
@ -1404,9 +1419,10 @@ subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze
!$OMP diagfac, tmpvar, diagfactors_0) &
!$OMP shared(istart_cfg, iend_cfg, psi_configuration, mo_num, psi_config_data,&
!$OMP N_int, N_st, psi_out, psi_in, h_core_ri, core_energy, h_act_ri, AIJpqContainer,&
!$OMP sze, NalphaIcfg_list,alphasIcfg_list, bit_tmp, &
!$OMP pp, sze, NalphaIcfg_list,alphasIcfg_list, bit_tmp, &
!$OMP AIJpqMatrixDimsList, diag_energies, n_CSF, lock, NBFmax,nconnectedtotalmax, nconnectedmaxJ,maxnalphas,&
!$OMP n_core_orb, n_act_orb, list_act, num_threads_max)
!$OMP n_core_orb, n_act_orb, list_act, n, list_core, list_core_is_built,core_act_contrib, num_threads_max,&
!$OMP n_core_orb_is_built, mo_integrals_map, mo_integrals_map_is_built)
allocate(singlesI(N_INT,2,max(sze,10000)))
allocate(idxs_singlesI(max(sze,10000)))
@ -1520,8 +1536,18 @@ subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze
do jj = startj, endj
cntj = jj-startj+1
!meCC1 = AIJpqContainer(cnti,cntj,pmodel,qmodel,extype,NSOMOI)* h_core_ri(p,q)
meCC1 = AIJpqContainer(cnti,cntj,pmodel,qmodel,extype,NSOMOI)* h_act_ri(p,q)
core_act_contrib = 0.0d0
if(p.ne.q)then
do pp=1,n_core_orb
n=list_core(pp)
core_act_contrib += 2.d0 * get_two_e_integral(p,n,q,n,mo_integrals_map) - get_two_e_integral(p,n,n,q,mo_integrals_map)
end do
endif
meCC1 = AIJpqContainer(cnti,cntj,pmodel,qmodel,extype,NSOMOI)* (h_act_ri(p,q) + core_act_contrib)
!print *,"jj = ",jj
!if(ii.eq.1 .and. jj.eq.177 )then
! print *,"p=",p," q=",q," hact=",h_act_ri(p,q), " core_act=",core_act_contrib
!endif
call omp_set_lock(lock(jj))
do kk = 1,n_st
psi_out(kk,jj) = psi_out(kk,jj) + meCC1 * psi_in(kk,ii)
@ -1545,7 +1571,7 @@ subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze
deallocate(excitationIds_single)
deallocate(excitationTypes_single)
!print *," psi(60,1)=",psi_out(1,60)
!print *," singles part psi(1,177)=",psi_out(1,177)
allocate(listconnectedJ(N_INT,2,max(sze,10000)))
allocate(alphas_Icfg(N_INT,2,max(sze,10000)))
@ -1691,6 +1717,9 @@ subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze
do m = 1,colsikpq
call omp_set_lock(lock(idxs_connectedI_alpha(j)+m-1))
!if((idxs_connectedI_alpha(j)+m-1).eq.177)then
! print *,"CC=",CCmattmp(1,m)
!endif
do kk = 1,n_st
psi_out(kk,idxs_connectedI_alpha(j)+m-1) += CCmattmp(kk,m)
enddo
@ -1714,6 +1743,7 @@ subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze
deallocate(excitationTypes)
deallocate(diagfactors)
!print *," psi(1,177)=",psi_out(1,177)
! Add the diagonal contribution
!$OMP DO
@ -1726,7 +1756,6 @@ 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)
!print *," psi(60,1)=",psi_out(1,60)
!print *," diag_enregy=",diag_energies(1), " psi_out(1,1)=",psi_out(1,1)
deallocate(diag_energies)

21
src/davidson/diagonalization_hcfg.irp.f
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@ -112,6 +112,7 @@ subroutine davidson_diag_cfg_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,sze_csf,N
double precision, allocatable :: U(:,:), U_csf(:,:), overlap(:,:)
double precision, allocatable :: tmpU(:,:), tmpW(:,:)
double precision, pointer :: W(:,:), W_csf(:,:)
double precision, pointer :: W2(:,:), U2(:,:)
logical :: disk_based
double precision :: energy_shift(N_st_diag_in*davidson_sze_max)
@ -234,11 +235,13 @@ subroutine davidson_diag_cfg_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,sze_csf,N
call c_f_pointer(ptr_w, W_csf, (/sze_csf,N_st_diag*itermax/))
else
allocate(W(sze,N_st_diag),W_csf(sze_csf,N_st_diag*itermax))
allocate(W2(sze,N_st_diag))
endif
allocate( &
! Large
U(sze,N_st_diag), &
U2(sze,N_st_diag), &
U_csf(sze_csf,N_st_diag*itermax), &
! Small
@ -324,6 +327,10 @@ subroutine davidson_diag_cfg_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,sze_csf,N
tmpU(kk,ii) = U_csf(ii,shift+kk)
enddo
enddo
!do j=1,1
! print *,"====> J=",j
!tmpU=0.0d0
!tmpU(1,j)=1.0d0
call calculate_sigma_vector_cfg_nst_naive_store(tmpW,tmpU,N_st_diag,sze_csf,1,sze_csf,0,1)
do kk=1,N_st_diag
do ii=1,sze_csf
@ -331,6 +338,20 @@ subroutine davidson_diag_cfg_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,sze_csf,N
enddo
enddo
!U_csf=0.0d0
!U_csf(j,1)=1.0d0
!call convertWFfromCSFtoDET(N_st_diag,U_csf(1,1),U(1,1))
!call H_u_0_nstates_openmp(U2,U,N_st_diag,sze)
!call convertWFfromDETtoCSF(N_st_diag,U2(1,1),W2(1,1))
!print *," w2=",W2(j,1)
!do i=1,sze_csf
! print *, " i=",i,"qp=",W2(i,1)," my=",W_csf(i,1),dabs(dabs(W2(i,1))-dabs(W_csf(i,1)))
! if(dabs(dabs(W2(i,1))-dabs(W_csf(i,1))) .ge. 1.0e-10)then
! print *," somo=",psi_configuration(1,1,i)," domo=",psi_configuration(1,2,i)
! endif
!end do
!end do
!stop
deallocate(tmpW)
deallocate(tmpU)
endif

2
src/davidson/diagonalize_ci.irp.f
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@ -72,7 +72,9 @@ END_PROVIDER
if (diag_algorithm == "Davidson") then
if (do_csf) then
!if (.true.) then
if (sigma_vector_algorithm == 'det') then
!if (.false.) then
call davidson_diag_H_csf(psi_det,CI_eigenvectors, &
size(CI_eigenvectors,1),CI_electronic_energy, &
N_det,N_csf,min(N_det,N_states),min(N_det,N_states_diag),N_int,0,converged)

32
src/mo_two_e_ints/core_quantities.irp.f
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@ -13,19 +13,7 @@ BEGIN_PROVIDER [double precision, core_energy]
core_energy += 2.d0 * (2.d0 * mo_two_e_integrals_jj(j,l) - mo_two_e_integrals_jj_exchange(j,l))
enddo
enddo
!print *," core no nucl=",core_energy
! core-active
do i = 1, n_core_orb
j = list_core(i)
!!! VJ
!!! TODO: Correct the loop over active electrons
do k = 1, (elec_num - 2*n_core_orb)/2
l = k + n_core_orb
core_energy += 2.d0 * (2.d0 * mo_two_e_integrals_jj(j,l) - mo_two_e_integrals_jj_exchange(j,l))
enddo
enddo
core_energy += nuclear_repulsion
!print *," core no nucl=",core_energy
END_PROVIDER
@ -84,6 +72,7 @@ BEGIN_PROVIDER [ double precision, h_act_ri, (mo_num, mo_num) ]
integer :: p,q, r
! core-core contribution
h_act_ri = core_fock_operator
!print *,' Bef----hact(1,14)=',h_act_ri(4,14)
! act-act contribution
do p=1,n_act_orb
j=list_act(p)
@ -100,14 +89,15 @@ BEGIN_PROVIDER [ double precision, h_act_ri, (mo_num, mo_num) ]
enddo
enddo
! core-act contribution
do p=1,n_core_orb
j=list_core(p)
do k=1,mo_num
do q=1,n_act_orb
i=list_act(q)
h_act_ri(i,j) = h_act_ri(i,j) - 0.5 * big_array_exchange_integrals(k,i,j)
enddo
enddo
enddo
!do p=1,n_act_orb
! j=list_core(p)
! do k=1,n_core_orb
! do q=1,n_act_orb
! i=list_act(q)
! h_act_ri(i,j) = h_act_ri(i,j) - 0.5 * big_array_exchange_integrals(k,i,j)
! enddo
! enddo
!enddo
!print *,' Aft----hact(1,14)=',h_act_ri(4,14), mo_one_e_integrals(4,14)
END_PROVIDER