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fixed some weird dependencies in TC, introduced an AO cholesky 2e function

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eginer 2024-07-16 17:44:48 +02:00
parent 6985d4d549
commit 31028f8979
6 changed files with 79 additions and 12 deletions
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32
plugins/local/cipsi_tc_bi_ortho/stochastic_cipsi.irp.f
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@ -1,4 +1,36 @@
! ---
subroutine run_pouet
BEGIN_DOC
! Selected Full Configuration Interaction with Stochastic selection and PT2.
END_DOC
use selection_types
implicit none
integer :: i, j, k, ndet
integer :: to_select
logical :: has
type(pt2_type) :: pt2_data, pt2_data_err
double precision :: rss
double precision :: correlation_energy_ratio
double precision :: hf_energy_ref
double precision :: relative_error
double precision, allocatable :: zeros(:),E_tc(:), norm(:)
logical, external :: qp_stop
double precision, external :: memory_of_double
PROVIDE mo_l_coef mo_r_coef
PROVIDE H_apply_buffer_allocated distributed_davidson
print*, ' Diagonal elements of the Fock matrix '
do i = 1, mo_num
write(*,*) i, Fock_matrix_tc_mo_tot(i,i)
enddo
end
! ---
subroutine run_stochastic_cipsi

16
plugins/local/fci_tc_bi/fci_tc_bi_ortho.irp.f
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@ -65,7 +65,15 @@ subroutine run_cipsi_tc()
if (.not. is_zmq_slave) then
if(.True.)then! DO NOT REMOVE THE IF(.TRUE.) !!
! this has to be provided before mo_bi_ortho_tc_two_e to avoid twice the computation of ao_two_e_tc_tot
PROVIDE Fock_matrix_tc_mo_tot
! because Fock_matrix_tc_mo_tot depends on ao_two_e_tc_tot
! and that mo_bi_ortho_tc_two_e erase ao_two_e_tc_tot after being provided
endif
if(.True.)then ! DO NOT REMOVE THE IF(.TRUE.) !!
PROVIDE psi_det psi_coef mo_bi_ortho_tc_two_e mo_bi_ortho_tc_one_e
endif
if((elec_alpha_num+elec_beta_num) .ge. 3) then
if(three_body_h_tc) then
@ -90,8 +98,16 @@ subroutine run_cipsi_tc()
call json_close
else
if(.True.)then! DO NOT REMOVE THE IF(.TRUE.) !!
! this has to be provided before mo_bi_ortho_tc_two_e to avoid twice the computation of ao_two_e_tc_tot
PROVIDE Fock_matrix_tc_mo_tot
! because Fock_matrix_tc_mo_tot depends on ao_two_e_tc_tot
! and that mo_bi_ortho_tc_two_e erase ao_two_e_tc_tot after being provided
endif
if(.True.)then! DO NOT REMOVE THE IF(.TRUE.) !!
PROVIDE mo_bi_ortho_tc_one_e mo_bi_ortho_tc_two_e pt2_min_parallel_tasks
endif
if((elec_alpha_num+elec_beta_num) .ge. 3) then
if(three_body_h_tc) then

18
plugins/local/non_h_ints_mu/total_tc_int.irp.f
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@ -288,25 +288,31 @@ BEGIN_PROVIDER [double precision, ao_two_e_tc_tot, (ao_num, ao_num, ao_num, ao_n
!$OMP END DO
!$OMP END PARALLEL
else
print*, ' ao_integrals_map will be used'
PROVIDE ao_integrals_map
! print*, ' ao_integrals_map will be used'
! PROVIDE ao_integrals_map
print*,'Cholesky vectors will be used '
double precision :: get_ao_integ_chol,eri
eri = get_ao_integ_chol(1,1,1,1) ! FOR OPENMP
!$OMP PARALLEL DEFAULT(NONE) &
!$OMP SHARED(ao_num, ao_two_e_tc_tot, ao_integrals_map) &
!$OMP PRIVATE(i, j, k, l)
!!! !$OMP SHARED(ao_num, ao_two_e_tc_tot, ao_integrals_map) &
!$OMP SHARED(ao_num, ao_two_e_tc_tot) &
!$OMP PRIVATE(i, j, k, l,eri)
!$OMP DO COLLAPSE(3)
do j = 1, ao_num
do l = 1, ao_num
do i = 1, ao_num
do k = 1, ao_num
! < 1:i, 2:j | 1:k, 2:l >
ao_two_e_tc_tot(k,i,l,j) = ao_two_e_tc_tot(k,i,l,j) + get_ao_two_e_integral(i, j, k, l, ao_integrals_map)
! eri = get_ao_two_e_integral(i, j, k, l, ao_integrals_map)
eri = get_ao_integ_chol(i,k,j,l)
ao_two_e_tc_tot(k,i,l,j) = ao_two_e_tc_tot(k,i,l,j) + eri
enddo
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
FREE ao_integrals_map
! FREE ao_integrals_map
endif
if((tc_integ_type .eq. "numeric") .and. (.not. tc_save_mem)) then

2
plugins/local/slater_tc/slater_tc_opt.irp.f
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@ -10,8 +10,6 @@ subroutine provide_all_three_ints_bi_ortho()
implicit none
double precision :: t1, t2
PROVIDE ao_two_e_integrals_in_map
print *, ' start provide_all_three_ints_bi_ortho'
call wall_time(t1)

2
plugins/local/slater_tc/tc_hmat.irp.f
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@ -30,7 +30,9 @@ BEGIN_PROVIDER [double precision, htilde_matrix_elmt_bi_ortho, (N_det,N_det)]
print *, ' PROVIDING htilde_matrix_elmt_bi_ortho ...'
call wall_time(t1)
if(three_body_h_tc)then
call provide_all_three_ints_bi_ortho()
endif
i = 1
j = 1

15
src/ao_two_e_ints/cholesky.irp.f
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@ -1,3 +1,15 @@
double precision function get_ao_integ_chol(i,j,k,l)
implicit none
BEGIN_DOC
! CHOLESKY representation of the integral of the AO basis <ik|jl> or (ij|kl)
! i(r1) j(r1) 1/r12 k(r2) l(r2)
END_DOC
integer, intent(in) :: i,j,k,l
double precision, external :: ddot
get_ao_integ_chol = ddot(cholesky_ao_num, cholesky_ao_transp(1,i,j), 1, cholesky_ao_transp(1,k,l), 1)
end
BEGIN_PROVIDER [ double precision, cholesky_ao_transp, (cholesky_ao_num, ao_num, ao_num) ]
implicit none
BEGIN_DOC
@ -162,7 +174,8 @@ END_PROVIDER
np = int(np8,4)
if (np <= 0) stop 'np<=0'
rank_max = min(np,20*elec_num*elec_num)
! rank_max = min(np,20*elec_num*elec_num)
rank_max = np
call mmap(trim(ezfio_work_dir)//'cholesky_ao_tmp', (/ ndim8, rank_max /), 8, fd(1), .False., .True., c_pointer(1))
call c_f_pointer(c_pointer(1), L, (/ ndim8, rank_max /))