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added keywords for r1 grid

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This commit is contained in:
AbdAmmar 2023-07-02 21:49:25 +02:00
parent 87b05b798b
commit b39daa53c4
45 changed files with 608 additions and 520 deletions
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16
src/ao_many_one_e_ints/grad_lapl_jmu_modif.irp.f
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@ -195,7 +195,7 @@ END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, v_ij_u_cst_mu_j1b, (ao_num, ao_num, n_points_final_grid)]
BEGIN_PROVIDER [ double precision, v_ij_u_cst_mu_j1b_fit, (ao_num, ao_num, n_points_final_grid)]
BEGIN_DOC
!
@ -212,14 +212,14 @@ BEGIN_PROVIDER [ double precision, v_ij_u_cst_mu_j1b, (ao_num, ao_num, n_points_
double precision, external :: overlap_gauss_r12_ao_with1s
print*, ' providing v_ij_u_cst_mu_j1b ...'
print*, ' providing v_ij_u_cst_mu_j1b_fit ...'
call wall_time(wall0)
provide mu_erf final_grid_points j1b_pen
PROVIDE ng_fit_jast expo_gauss_j_mu_x coef_gauss_j_mu_x
PROVIDE List_all_comb_b2_size List_all_comb_b2_coef List_all_comb_b2_expo List_all_comb_b2_cent
v_ij_u_cst_mu_j1b = 0.d0
v_ij_u_cst_mu_j1b_fit = 0.d0
!$OMP PARALLEL DEFAULT (NONE) &
!$OMP PRIVATE (ipoint, i, j, i_1s, i_fit, r, coef, beta, B_center, &
@ -228,7 +228,7 @@ BEGIN_PROVIDER [ double precision, v_ij_u_cst_mu_j1b, (ao_num, ao_num, n_points_
!$OMP final_grid_points, ng_fit_jast, &
!$OMP expo_gauss_j_mu_x, coef_gauss_j_mu_x, &
!$OMP List_all_comb_b2_coef, List_all_comb_b2_expo, &
!$OMP List_all_comb_b2_cent, v_ij_u_cst_mu_j1b)
!$OMP List_all_comb_b2_cent, v_ij_u_cst_mu_j1b_fit)
!$OMP DO
do ipoint = 1, n_points_final_grid
r(1) = final_grid_points(1,ipoint)
@ -278,7 +278,7 @@ BEGIN_PROVIDER [ double precision, v_ij_u_cst_mu_j1b, (ao_num, ao_num, n_points_
enddo
v_ij_u_cst_mu_j1b(j,i,ipoint) = tmp
v_ij_u_cst_mu_j1b_fit(j,i,ipoint) = tmp
enddo
enddo
enddo
@ -288,13 +288,13 @@ BEGIN_PROVIDER [ double precision, v_ij_u_cst_mu_j1b, (ao_num, ao_num, n_points_
do ipoint = 1, n_points_final_grid
do i = 2, ao_num
do j = 1, i-1
v_ij_u_cst_mu_j1b(j,i,ipoint) = v_ij_u_cst_mu_j1b(i,j,ipoint)
v_ij_u_cst_mu_j1b_fit(j,i,ipoint) = v_ij_u_cst_mu_j1b_fit(i,j,ipoint)
enddo
enddo
enddo
call wall_time(wall1)
print*, ' wall time for v_ij_u_cst_mu_j1b', wall1 - wall0
print*, ' wall time for v_ij_u_cst_mu_j1b_fit', wall1 - wall0
END_PROVIDER
@ -327,7 +327,6 @@ BEGIN_PROVIDER [ double precision, v_ij_u_cst_mu_j1b_an, (ao_num, ao_num, n_poin
call wall_time(wall0)
provide mu_erf final_grid_points j1b_pen
PROVIDE ng_fit_jast expo_gauss_j_mu_x coef_gauss_j_mu_x
PROVIDE List_all_comb_b2_size List_all_comb_b2_coef List_all_comb_b2_expo List_all_comb_b2_cent
ct = inv_sq_pi_2 / mu_erf
@ -340,7 +339,6 @@ BEGIN_PROVIDER [ double precision, v_ij_u_cst_mu_j1b_an, (ao_num, ao_num, n_poin
!$OMP int_e2, int_c3, int_e3) &
!$OMP SHARED (n_points_final_grid, ao_num, List_all_comb_b2_size, &
!$OMP final_grid_points, mu_erf, ct, &
!$OMP expo_gauss_j_mu_x, coef_gauss_j_mu_x, &
!$OMP List_all_comb_b2_coef, List_all_comb_b2_expo, &
!$OMP List_all_comb_b2_cent, v_ij_u_cst_mu_j1b_an)
!$OMP DO

7
src/bi_ort_ints/bi_ort_ints.irp.f
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@ -9,10 +9,9 @@ program bi_ort_ints
implicit none
my_grid_becke = .True.
!my_n_pt_r_grid = 10
!my_n_pt_a_grid = 14
my_n_pt_r_grid = 30
my_n_pt_a_grid = 50
PROVIDE tc_grid1_a tc_grid1_r
my_n_pt_r_grid = tc_grid1_r
my_n_pt_a_grid = tc_grid1_a
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
! call test_3e

62
src/bi_ort_ints/total_twoe_pot.irp.f
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@ -261,51 +261,55 @@ END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, mo_bi_ortho_tc_two_e_jj, (mo_num,mo_num) ]
&BEGIN_PROVIDER [ double precision, mo_bi_ortho_tc_two_e_jj_exchange, (mo_num,mo_num) ]
&BEGIN_PROVIDER [ double precision, mo_bi_ortho_tc_two_e_jj_anti, (mo_num,mo_num) ]
implicit none
BEGIN_PROVIDER [ double precision, mo_bi_ortho_tc_two_e_jj, (mo_num,mo_num)]
&BEGIN_PROVIDER [ double precision, mo_bi_ortho_tc_two_e_jj_exchange, (mo_num,mo_num)]
&BEGIN_PROVIDER [ double precision, mo_bi_ortho_tc_two_e_jj_anti, (mo_num,mo_num)]
BEGIN_DOC
! mo_bi_ortho_tc_two_e_jj(i,j) = J_ij = <ji|W-K|ji>
! mo_bi_ortho_tc_two_e_jj_exchange(i,j) = K_ij = <ij|W-K|ji>
! mo_bi_ortho_tc_two_e_jj_anti(i,j) = J_ij - K_ij
END_DOC
integer :: i,j
double precision :: get_two_e_integral
implicit none
integer :: i, j
mo_bi_ortho_tc_two_e_jj = 0.d0
mo_bi_ortho_tc_two_e_jj = 0.d0
mo_bi_ortho_tc_two_e_jj_exchange = 0.d0
do i=1,mo_num
do j=1,mo_num
mo_bi_ortho_tc_two_e_jj(i,j) = mo_bi_ortho_tc_two_e(j,i,j,i)
do i = 1, mo_num
do j = 1, mo_num
mo_bi_ortho_tc_two_e_jj(i,j) = mo_bi_ortho_tc_two_e(j,i,j,i)
mo_bi_ortho_tc_two_e_jj_exchange(i,j) = mo_bi_ortho_tc_two_e(i,j,j,i)
mo_bi_ortho_tc_two_e_jj_anti(i,j) = mo_bi_ortho_tc_two_e_jj(i,j) - mo_bi_ortho_tc_two_e_jj_exchange(i,j)
mo_bi_ortho_tc_two_e_jj_anti(i,j) = mo_bi_ortho_tc_two_e_jj(i,j) - mo_bi_ortho_tc_two_e_jj_exchange(i,j)
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [double precision, tc_2e_3idx_coulomb_integrals, (mo_num,mo_num, mo_num)]
&BEGIN_PROVIDER [double precision, tc_2e_3idx_exchange_integrals,(mo_num,mo_num, mo_num)]
implicit none
BEGIN_DOC
! tc_2e_3idx_coulomb_integrals(j,k,i) = <jk|ji>
!
! tc_2e_3idx_exchange_integrals(j,k,i) = <kj|ji>
END_DOC
integer :: i,j,k,l
double precision :: get_two_e_integral
double precision :: integral
! ---
do i = 1, mo_num
do k = 1, mo_num
do j = 1, mo_num
tc_2e_3idx_coulomb_integrals(j, k,i) = mo_bi_ortho_tc_two_e(j ,k ,j ,i )
tc_2e_3idx_exchange_integrals(j,k,i) = mo_bi_ortho_tc_two_e(k ,j ,j ,i )
enddo
BEGIN_PROVIDER [double precision, tc_2e_3idx_coulomb_integrals , (mo_num,mo_num,mo_num)]
&BEGIN_PROVIDER [double precision, tc_2e_3idx_exchange_integrals, (mo_num,mo_num,mo_num)]
BEGIN_DOC
! tc_2e_3idx_coulomb_integrals (j,k,i) = <jk|ji>
! tc_2e_3idx_exchange_integrals(j,k,i) = <kj|ji>
END_DOC
implicit none
integer :: i, j, k
do i = 1, mo_num
do k = 1, mo_num
do j = 1, mo_num
tc_2e_3idx_coulomb_integrals(j, k,i) = mo_bi_ortho_tc_two_e(j ,k ,j ,i )
tc_2e_3idx_exchange_integrals(j,k,i) = mo_bi_ortho_tc_two_e(k ,j ,j ,i )
enddo
enddo
enddo
enddo
END_PROVIDER
! ---

86
src/cipsi_tc_bi_ortho/stochastic_cipsi.irp.f
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@ -1,47 +1,54 @@
! ---
subroutine run_stochastic_cipsi
BEGIN_DOC
! Selected Full Configuration Interaction with Stochastic selection and PT2.
END_DOC
use selection_types
implicit none
BEGIN_DOC
! Selected Full Configuration Interaction with Stochastic selection and PT2.
END_DOC
integer :: i,j,k,ndet
double precision, allocatable :: zeros(:)
integer :: to_select
type(pt2_type) :: pt2_data, pt2_data_err
logical, external :: qp_stop
logical :: print_pt2
integer :: i, j, k, ndet
integer :: to_select
logical :: print_pt2
logical :: has
type(pt2_type) :: pt2_data, pt2_data_err
double precision :: rss
double precision :: correlation_energy_ratio, E_denom, E_tc, norm
double precision :: hf_energy_ref
double precision :: relative_error
double precision, allocatable :: ept2(:), pt1(:), extrap_energy(:)
double precision, allocatable :: zeros(:)
double precision :: rss
double precision, external :: memory_of_double
double precision :: correlation_energy_ratio,E_denom,E_tc,norm
double precision, allocatable :: ept2(:), pt1(:),extrap_energy(:)
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 '
print*, ' Diagonal elements of the Fock matrix '
do i = 1, mo_num
write(*,*)i,Fock_matrix_tc_mo_tot(i,i)
write(*,*) i, Fock_matrix_tc_mo_tot(i,i)
enddo
N_iter = 1
threshold_generators = 1.d0
SOFT_TOUCH threshold_generators
rss = memory_of_double(N_states)*4.d0
call check_mem(rss,irp_here)
call check_mem(rss, irp_here)
allocate (zeros(N_states))
allocate(zeros(N_states))
call pt2_alloc(pt2_data, N_states)
call pt2_alloc(pt2_data_err, N_states)
double precision :: hf_energy_ref
logical :: has
double precision :: relative_error
relative_error = PT2_relative_error
relative_error=PT2_relative_error
zeros = 0.d0
pt2_data % pt2 = -huge(1.e0)
pt2_data % rpt2 = -huge(1.e0)
pt2_data % overlap= 0.d0
zeros = 0.d0
pt2_data % pt2 = -huge(1.e0)
pt2_data % rpt2 = -huge(1.e0)
pt2_data % overlap = 0.d0
pt2_data % variance = huge(1.e0)
!!!! WARNING !!!! SEEMS TO BE PROBLEM WTH make_s2_eigenfunction !!!! THE DETERMINANTS CAN APPEAR TWICE IN THE WFT DURING SELECTION
@ -49,7 +56,7 @@ subroutine run_stochastic_cipsi
! call make_s2_eigenfunction
! endif
print_pt2 = .False.
call diagonalize_CI_tc_bi_ortho(ndet, E_tc,norm,pt2_data,print_pt2)
call diagonalize_CI_tc_bi_ortho(ndet, E_tc, norm, pt2_data, print_pt2)
! call routine_save_right
@ -74,14 +81,12 @@ subroutine run_stochastic_cipsi
! soft_touch thresh_it_dav
print_pt2 = .True.
do while ( &
(N_det < N_det_max) .and. &
(maxval(abs(pt2_data % pt2(1:N_states))) > pt2_max) &
)
print*,'maxval(abs(pt2_data % pt2(1:N_states)))',maxval(abs(pt2_data % pt2(1:N_states)))
print*,pt2_max
write(*,'(A)') '--------------------------------------------------------------------------------'
do while( (N_det < N_det_max) .and. &
(maxval(abs(pt2_data % pt2(1:N_states))) > pt2_max))
print*,'maxval(abs(pt2_data % pt2(1:N_states)))',maxval(abs(pt2_data % pt2(1:N_states)))
print*,pt2_max
write(*,'(A)') '--------------------------------------------------------------------------------'
to_select = int(sqrt(dble(N_states))*dble(N_det)*selection_factor)
to_select = max(N_states_diag, to_select)
@ -94,8 +99,7 @@ subroutine run_stochastic_cipsi
call ZMQ_pt2(E_denom, pt2_data, pt2_data_err, relative_error,to_select) ! Stochastic PT2 and selection
! stop
call print_summary(psi_energy_with_nucl_rep, &
pt2_data, pt2_data_err, N_det,N_configuration,N_states,psi_s2)
call print_summary(psi_energy_with_nucl_rep, pt2_data, pt2_data_err, N_det, N_configuration, N_states, psi_s2)
call save_energy(psi_energy_with_nucl_rep, pt2_data % pt2)
@ -109,13 +113,13 @@ subroutine run_stochastic_cipsi
! Add selected determinants
call copy_H_apply_buffer_to_wf_tc()
PROVIDE psi_l_coef_bi_ortho psi_r_coef_bi_ortho
PROVIDE psi_det
PROVIDE psi_det_sorted_tc
PROVIDE psi_l_coef_bi_ortho psi_r_coef_bi_ortho
PROVIDE psi_det
PROVIDE psi_det_sorted_tc
ept2(N_iter-1) = E_tc + nuclear_repulsion + (pt2_data % pt2(1))/norm
pt1(N_iter-1) = dsqrt(pt2_data % overlap(1,1))
call diagonalize_CI_tc_bi_ortho(ndet, E_tc,norm,pt2_data,print_pt2)
pt1(N_iter-1) = dsqrt(pt2_data % overlap(1,1))
call diagonalize_CI_tc_bi_ortho(ndet, E_tc, norm, pt2_data, print_pt2)
! stop
if (qp_stop()) exit
enddo

4
src/fci_tc_bi/diagonalize_ci.irp.f
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@ -17,6 +17,8 @@ subroutine diagonalize_CI_tc_bi_ortho(ndet, E_tc, norm, pt2_data, print_pt2)
integer :: i, j
double precision :: pt2_tmp, pt1_norm, rpt2_tmp, abs_pt2
PROVIDE mo_l_coef mo_r_coef
pt2_tmp = pt2_data % pt2(1)
abs_pt2 = pt2_data % variance(1)
pt1_norm = pt2_data % overlap(1,1)
@ -60,7 +62,7 @@ subroutine diagonalize_CI_tc_bi_ortho(ndet, E_tc, norm, pt2_data, print_pt2)
psi_coef(i,j) = dabs(psi_l_coef_bi_ortho(i,j) * psi_r_coef_bi_ortho(i,j))
enddo
enddo
SOFT_TOUCH eigval_left_tc_bi_orth eigval_right_tc_bi_orth leigvec_tc_bi_orth reigvec_tc_bi_orth norm_ground_left_right_bi_orth
SOFT_TOUCH eigval_left_tc_bi_orth eigval_right_tc_bi_orth leigvec_tc_bi_orth reigvec_tc_bi_orth norm_ground_left_right_bi_orth
SOFT_TOUCH psi_l_coef_bi_ortho psi_r_coef_bi_ortho psi_coef psi_energy psi_s2
call save_tc_bi_ortho_wavefunction()

27
src/fci_tc_bi/fci_tc_bi_ortho.irp.f
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@ -1,5 +1,8 @@
program fci
implicit none
! ---
program fci_tc_bi
BEGIN_DOC
! Selected Full Configuration Interaction with stochastic selection
! and PT2.
@ -36,10 +39,12 @@ program fci
!
END_DOC
implicit none
my_grid_becke = .True.
my_n_pt_r_grid = 30
my_n_pt_a_grid = 50
PROVIDE tc_grid1_a tc_grid1_r
my_n_pt_r_grid = tc_grid1_r
my_n_pt_a_grid = tc_grid1_a
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
pruning = -1.d0
@ -62,18 +67,18 @@ subroutine run_cipsi_tc()
PROVIDE psi_det psi_coef mo_bi_ortho_tc_two_e mo_bi_ortho_tc_one_e
if(elec_alpha_num+elec_beta_num .ge. 3) then
if((elec_alpha_num+elec_beta_num) .ge. 3) then
if(three_body_h_tc) then
call provide_all_three_ints_bi_ortho()
endif
endif
FREE int2_grad1_u12_ao
FREE int2_grad1_u12_bimo_transp int2_grad1_u12_ao_transp
FREE int2_grad1_u12_ao int2_grad1_u12_ao_t int2_grad1_u12_ao_transp
FREE int2_grad1_u12_bimo_transp
write(json_unit,json_array_open_fmt) 'fci_tc'
if (do_pt2) then
if(do_pt2) then
call run_stochastic_cipsi()
else
call run_cipsi()
@ -88,14 +93,14 @@ subroutine run_cipsi_tc()
PROVIDE mo_bi_ortho_tc_one_e mo_bi_ortho_tc_two_e pt2_min_parallel_tasks
if(elec_alpha_num+elec_beta_num .ge. 3) then
if((elec_alpha_num+elec_beta_num) .ge. 3) then
if(three_body_h_tc) then
call provide_all_three_ints_bi_ortho()
endif
endif
FREE int2_grad1_u12_ao
FREE int2_grad1_u12_bimo_transp int2_grad1_u12_ao_transp
FREE int2_grad1_u12_ao int2_grad1_u12_ao_t int2_grad1_u12_ao_transp
FREE int2_grad1_u12_bimo_transp
call run_slave_cipsi

31
src/fci_tc_bi/pt2_tc.irp.f
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@ -1,31 +1,42 @@
! ---
program tc_pt2_prog
implicit none
my_grid_becke = .True.
my_n_pt_r_grid = 30
my_n_pt_a_grid = 50
PROVIDE tc_grid1_a tc_grid1_r
my_n_pt_r_grid = tc_grid1_r
my_n_pt_a_grid = tc_grid1_a
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
pruning = -1.d0
touch pruning
! pt2_relative_error = 0.01d0
! touch pt2_relative_error
call run_pt2_tc
call run_pt2_tc()
end
! ---
subroutine run_pt2_tc
subroutine run_pt2_tc()
implicit none
implicit none
PROVIDE psi_det psi_coef mo_bi_ortho_tc_two_e mo_bi_ortho_tc_one_e
if(elec_alpha_num+elec_beta_num.ge.3)then
if(elec_alpha_num+elec_beta_num.ge.3) then
if(three_body_h_tc)then
call provide_all_three_ints_bi_ortho
call provide_all_three_ints_bi_ortho()
endif
endif
! ---
call tc_pt2
call tc_pt2()
end
! ---

10
src/non_h_ints_mu/debug_fit.irp.f
View File

@ -6,13 +6,9 @@ program debug_fit
implicit none
my_grid_becke = .True.
my_n_pt_r_grid = 30
my_n_pt_a_grid = 50
!my_n_pt_r_grid = 100
!my_n_pt_a_grid = 170
!my_n_pt_r_grid = 150
!my_n_pt_a_grid = 194
PROVIDE tc_grid1_a tc_grid1_r
my_n_pt_r_grid = tc_grid1_r
my_n_pt_a_grid = tc_grid1_a
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
PROVIDE mu_erf j1b_pen

19
src/non_h_ints_mu/debug_integ_jmu_modif.irp.f
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@ -6,13 +6,9 @@ program debug_integ_jmu_modif
implicit none
my_grid_becke = .True.
!my_n_pt_r_grid = 30
!my_n_pt_a_grid = 50
!my_n_pt_r_grid = 100
!my_n_pt_a_grid = 170
my_n_pt_r_grid = 150
my_n_pt_a_grid = 194
PROVIDE tc_grid1_a tc_grid1_r
my_n_pt_r_grid = tc_grid1_r
my_n_pt_a_grid = tc_grid1_a
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
PROVIDE mu_erf j1b_pen
@ -48,22 +44,21 @@ subroutine test_v_ij_u_cst_mu_j1b()
print*, ' test_v_ij_u_cst_mu_j1b ...'
PROVIDE v_ij_u_cst_mu_j1b
PROVIDE v_ij_u_cst_mu_j1b_fit
eps_ij = 1d-3
acc_tot = 0.d0
normalz = 0.d0
!do ipoint = 1, 10
do ipoint = 1, n_points_final_grid
do j = 1, ao_num
do i = 1, ao_num
i_exc = v_ij_u_cst_mu_j1b(i,j,ipoint)
i_num = num_v_ij_u_cst_mu_j1b(i,j,ipoint)
i_exc = v_ij_u_cst_mu_j1b_fit(i,j,ipoint)
i_num = num_v_ij_u_cst_mu_j1b (i,j,ipoint)
acc_ij = dabs(i_exc - i_num)
if(acc_ij .gt. eps_ij) then
print *, ' problem in v_ij_u_cst_mu_j1b on', i, j, ipoint
print *, ' problem in v_ij_u_cst_mu_j1b_fit on', i, j, ipoint
print *, ' analyt integ = ', i_exc
print *, ' numeri integ = ', i_num
print *, ' diff = ', acc_ij

106
src/non_h_ints_mu/new_grad_tc.irp.f
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@ -1,68 +1,3 @@
! ---
!BEGIN_PROVIDER [ double precision, int1_grad2_u12_ao, (3, ao_num, ao_num, n_points_final_grid)]
!
! BEGIN_DOC
! !
! ! int1_grad2_u12_ao(:,i,j,ipoint) = \int dr1 [-1 * \grad_r2 J(r1,r2)] \phi_i(r1) \phi_j(r1)
! !
! ! where r1 = r(ipoint)
! !
! ! if J(r1,r2) = u12:
! !
! ! int1_grad2_u12_ao(:,i,j,ipoint) = +0.5 x \int dr1 [-(r1 - r2) (erf(mu * r12)-1)r_12] \phi_i(r1) \phi_j(r1)
! ! = -0.5 * [ v_ij_erf_rk_cst_mu(i,j,ipoint) * r(:) - x_v_ij_erf_rk_cst_mu(i,j,ipoint,:) ]
! ! = -int2_grad1_u12_ao(i,j,ipoint,:)
! !
! ! if J(r1,r2) = u12 x v1 x v2
! !
! ! int1_grad2_u12_ao(:,i,j,ipoint) = v2 x [ 0.5 x \int dr1 [-(r1 - r2) (erf(mu * r12)-1)r_12] v1 \phi_i(r1) \phi_j(r1) ]
! ! - \grad_2 v2 x [ \int dr1 u12 v1 \phi_i(r1) \phi_j(r1) ]
! ! = -0.5 v_1b(ipoint) * v_ij_erf_rk_cst_mu_j1b(i,j,ipoint) * r(:)
! ! + 0.5 v_1b(ipoint) * x_v_ij_erf_rk_cst_mu_j1b(i,j,ipoint,:)
! ! - v_1b_grad[:,ipoint] * v_ij_u_cst_mu_j1b(i,j,ipoint)
! !
! !
! END_DOC
!
! implicit none
! integer :: ipoint, i, j
! double precision :: x, y, z, tmp_x, tmp_y, tmp_z, tmp0, tmp1, tmp2
!
! PROVIDE j1b_type
!
! if(j1b_type .eq. 3) then
!
! do ipoint = 1, n_points_final_grid
! x = final_grid_points(1,ipoint)
! y = final_grid_points(2,ipoint)
! z = final_grid_points(3,ipoint)
!
! tmp0 = 0.5d0 * v_1b(ipoint)
! tmp_x = v_1b_grad(1,ipoint)
! tmp_y = v_1b_grad(2,ipoint)
! tmp_z = v_1b_grad(3,ipoint)
!
! do j = 1, ao_num
! do i = 1, ao_num
!
! tmp1 = tmp0 * v_ij_erf_rk_cst_mu_j1b(i,j,ipoint)
! tmp2 = v_ij_u_cst_mu_j1b(i,j,ipoint)
!
! int1_grad2_u12_ao(1,i,j,ipoint) = -tmp1 * x + tmp0 * x_v_ij_erf_rk_cst_mu_j1b(i,j,ipoint,1) - tmp2 * tmp_x
! int1_grad2_u12_ao(2,i,j,ipoint) = -tmp1 * y + tmp0 * x_v_ij_erf_rk_cst_mu_j1b(i,j,ipoint,2) - tmp2 * tmp_y
! int1_grad2_u12_ao(3,i,j,ipoint) = -tmp1 * z + tmp0 * x_v_ij_erf_rk_cst_mu_j1b(i,j,ipoint,3) - tmp2 * tmp_z
! enddo
! enddo
! enddo
!
! else
!
! int1_grad2_u12_ao = -1.d0 * int2_grad1_u12_ao
!
! endif
!
!END_PROVIDER
! ---
@ -98,22 +33,14 @@ BEGIN_PROVIDER [double precision, tc_grad_and_lapl_ao_loop, (ao_num, ao_num, ao_
weight1 = 0.5d0 * final_weight_at_r_vector(ipoint)
do i = 1, ao_num
!ao_i_r = weight1 * aos_in_r_array_transp (ipoint,i)
!ao_i_dx = weight1 * aos_grad_in_r_array_transp_bis(ipoint,i,1)
!ao_i_dy = weight1 * aos_grad_in_r_array_transp_bis(ipoint,i,2)
!ao_i_dz = weight1 * aos_grad_in_r_array_transp_bis(ipoint,i,3)
ao_i_r = weight1 * aos_in_r_array (i,ipoint)
ao_i_dx = weight1 * aos_grad_in_r_array(i,ipoint,1)
ao_i_dy = weight1 * aos_grad_in_r_array(i,ipoint,2)
ao_i_dz = weight1 * aos_grad_in_r_array(i,ipoint,3)
do k = 1, ao_num
!ao_k_r = aos_in_r_array_transp(ipoint,k)
ao_k_r = aos_in_r_array(k,ipoint)
!tmp_x = ao_k_r * ao_i_dx - ao_i_r * aos_grad_in_r_array_transp_bis(ipoint,k,1)
!tmp_y = ao_k_r * ao_i_dy - ao_i_r * aos_grad_in_r_array_transp_bis(ipoint,k,2)
!tmp_z = ao_k_r * ao_i_dz - ao_i_r * aos_grad_in_r_array_transp_bis(ipoint,k,3)
tmp_x = ao_k_r * ao_i_dx - ao_i_r * aos_grad_in_r_array(k,ipoint,1)
tmp_y = ao_k_r * ao_i_dy - ao_i_r * aos_grad_in_r_array(k,ipoint,2)
tmp_z = ao_k_r * ao_i_dz - ao_i_r * aos_grad_in_r_array(k,ipoint,3)
@ -134,44 +61,11 @@ BEGIN_PROVIDER [double precision, tc_grad_and_lapl_ao_loop, (ao_num, ao_num, ao_
! ---
!do ipoint = 1, n_points_final_grid
! weight1 = 0.5d0 * final_weight_at_r_vector(ipoint)
! do l = 1, ao_num
! ao_l_r = weight1 * aos_in_r_array_transp (ipoint,l)
! ao_l_dx = weight1 * aos_grad_in_r_array_transp_bis(ipoint,l,1)
! ao_l_dy = weight1 * aos_grad_in_r_array_transp_bis(ipoint,l,2)
! ao_l_dz = weight1 * aos_grad_in_r_array_transp_bis(ipoint,l,3)
! do j = 1, ao_num
! ao_j_r = aos_in_r_array_transp(ipoint,j)
! tmp_x = ao_j_r * ao_l_dx - ao_l_r * aos_grad_in_r_array_transp_bis(ipoint,j,1)
! tmp_y = ao_j_r * ao_l_dy - ao_l_r * aos_grad_in_r_array_transp_bis(ipoint,j,2)
! tmp_z = ao_j_r * ao_l_dz - ao_l_r * aos_grad_in_r_array_transp_bis(ipoint,j,3)
! do i = 1, ao_num
! do k = 1, ao_num
! contrib_x = int2_grad1_u12_ao(k,i,ipoint,1) * tmp_x
! contrib_y = int2_grad1_u12_ao(k,i,ipoint,2) * tmp_y
! contrib_z = int2_grad1_u12_ao(k,i,ipoint,3) * tmp_z
! ac_mat(k,i,l,j) += contrib_x + contrib_y + contrib_z
! enddo
! enddo
! enddo
! enddo
!enddo
! ---
do j = 1, ao_num
do l = 1, ao_num
do i = 1, ao_num
do k = 1, ao_num
tc_grad_and_lapl_ao_loop(k,i,l,j) = ac_mat(k,i,l,j) + ac_mat(l,j,k,i)
!tc_grad_and_lapl_ao_loop(k,i,l,j) = ac_mat(k,i,l,j)
enddo
enddo
enddo

17
src/non_h_ints_mu/test_non_h_ints.irp.f
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@ -1,19 +1,18 @@
! ---
program test_non_h
implicit none
my_grid_becke = .True.
my_n_pt_r_grid = 50
my_n_pt_a_grid = 74
!my_n_pt_r_grid = 400
!my_n_pt_a_grid = 974
! my_n_pt_r_grid = 10 ! small grid for quick debug
! my_n_pt_a_grid = 26 ! small grid for quick debug
PROVIDE tc_grid1_a tc_grid1_r
my_n_pt_r_grid = tc_grid1_r
my_n_pt_a_grid = tc_grid1_a
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
!call routine_grad_squared
!call routine_fit
!call routine_grad_squared()
!call routine_fit()
call test_ipp()
end

5
src/tc_bi_ortho/compute_deltamu_right.irp.f
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@ -3,8 +3,9 @@ program compute_deltamu_right
implicit none
my_grid_becke = .True.
my_n_pt_r_grid = 30
my_n_pt_a_grid = 50
PROVIDE tc_grid1_a tc_grid1_r
my_n_pt_r_grid = tc_grid1_r
my_n_pt_a_grid = tc_grid1_a
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
read_wf = .True.

7
src/tc_bi_ortho/print_tc_dump.irp.f
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@ -6,10 +6,9 @@ program tc_bi_ortho
implicit none
my_grid_becke = .True.
my_n_pt_r_grid = 30
my_n_pt_a_grid = 50
!my_n_pt_r_grid = 100
!my_n_pt_a_grid = 170
PROVIDE tc_grid1_a tc_grid1_r
my_n_pt_r_grid = tc_grid1_r
my_n_pt_a_grid = tc_grid1_a
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
call ERI_dump()

16
src/tc_bi_ortho/print_tc_energy.irp.f
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@ -7,16 +7,12 @@ program print_tc_energy
implicit none
print *, 'Hello world'
my_grid_becke = .True.
!my_n_pt_r_grid = 30
!my_n_pt_a_grid = 50
my_n_pt_r_grid = 100
my_n_pt_a_grid = 170
!my_n_pt_r_grid = 100
!my_n_pt_a_grid = 266
PROVIDE tc_grid1_a tc_grid1_r
my_n_pt_r_grid = tc_grid1_r
my_n_pt_a_grid = tc_grid1_a
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
read_wf = .True.
touch read_wf
@ -24,8 +20,6 @@ program print_tc_energy
PROVIDE j1b_type
print*, 'j1b_type = ', j1b_type
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
call write_tc_energy()
end

24
src/tc_bi_ortho/print_tc_spin_dens.irp.f
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@ -1,16 +1,26 @@
! ---
program test_spin_dens
implicit none
BEGIN_DOC
! TODO : Reads psi_det in the EZFIO folder and prints out the left- and right-eigenvectors together with the energy. Saves the left-right wave functions at the end.
! TODO : Reads psi_det in the EZFIO folder and prints out the left- and right-eigenvectors together with the energy. Saves the left-right wave functions at the end.
END_DOC
implicit none
print *, 'Hello world'
my_grid_becke = .True.
my_n_pt_r_grid = 30
my_n_pt_a_grid = 50
PROVIDE tc_grid1_a tc_grid1_r
my_n_pt_r_grid = tc_grid1_r
my_n_pt_a_grid = tc_grid1_a
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
read_wf = .True.
touch read_wf
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
call tc_print_mulliken_sd
! call test
call tc_print_mulliken_sd()
!call test
end

9
src/tc_bi_ortho/print_tc_var.irp.f
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@ -7,12 +7,15 @@ program print_tc_var
implicit none
print *, 'Hello world'
my_grid_becke = .True.
my_n_pt_r_grid = 30
my_n_pt_a_grid = 50
PROVIDE tc_grid1_a tc_grid1_r
my_n_pt_r_grid = tc_grid1_r
my_n_pt_a_grid = tc_grid1_a
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
read_wf = .True.
touch read_wf
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
call write_tc_var()

23
src/tc_bi_ortho/print_tc_wf.irp.f
View File

@ -1,20 +1,31 @@
! ---
program print_tc_bi_ortho
implicit none
BEGIN_DOC
! TODO : Put the documentation of the program here
! TODO : Put the documentation of the program here
END_DOC
implicit none
print *, 'Hello world'
my_grid_becke = .True.
my_n_pt_r_grid = 30
my_n_pt_a_grid = 50
PROVIDE tc_grid1_a tc_grid1_r
my_n_pt_r_grid = tc_grid1_r
my_n_pt_a_grid = tc_grid1_a
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
read_wf = .True.
touch read_wf
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
! if(three_body_h_tc)then
! call provide_all_three_ints_bi_ortho
! endif
! call routine
call write_l_r_wf
call write_l_r_wf
end
subroutine write_l_r_wf

10
src/tc_bi_ortho/pt2_tc_cisd.irp.f
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@ -7,12 +7,16 @@ program pt2_tc_cisd
!
END_DOC
implicit none
my_grid_becke = .True.
my_n_pt_r_grid = 30
my_n_pt_a_grid = 50
PROVIDE tc_grid1_a tc_grid1_r
my_n_pt_r_grid = tc_grid1_r
my_n_pt_a_grid = tc_grid1_a
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
read_wf = .True.
touch read_wf
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
print*, ' nb of states = ', N_states
print*, ' nb of det = ', N_det

74
src/tc_bi_ortho/save_tc_bi_ortho_nat.irp.f
View File

@ -1,35 +1,59 @@
program tc_natorb_bi_ortho
implicit none
BEGIN_DOC
! TODO : Put the documentation of the program here
END_DOC
print *, 'Hello world'
my_grid_becke = .True.
my_n_pt_r_grid = 30
my_n_pt_a_grid = 50
read_wf = .True.
touch read_wf
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
call print_energy_and_mos
call save_tc_natorb
! call minimize_tc_orb_angles
end
subroutine save_tc_natorb
! ---
program tc_natorb_bi_ortho
BEGIN_DOC
! TODO : Put the documentation of the program here
END_DOC
implicit none
print *, 'Hello world'
my_grid_becke = .True.
PROVIDE tc_grid1_a tc_grid1_r
my_n_pt_r_grid = tc_grid1_r
my_n_pt_a_grid = tc_grid1_a
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
read_wf = .True.
touch read_wf
call print_energy_and_mos()
call save_tc_natorb()
!call minimize_tc_orb_angles()
end
! ---
subroutine save_tc_natorb()
implicit none
print*,'Saving the natorbs '
provide natorb_tc_leigvec_ao natorb_tc_reigvec_ao
call ezfio_set_bi_ortho_mos_mo_l_coef(natorb_tc_leigvec_ao)
call ezfio_set_bi_ortho_mos_mo_r_coef(natorb_tc_reigvec_ao)
call save_ref_determinant_nstates_1
call save_ref_determinant_nstates_1()
call ezfio_set_determinants_read_wf(.False.)
end
end
! ---
subroutine save_ref_determinant_nstates_1
implicit none
subroutine save_ref_determinant_nstates_1()
use bitmasks
double precision :: buffer(1,N_states)
implicit none
double precision :: buffer(1,N_states)
buffer = 0.d0
buffer(1,1) = 1.d0
call save_wavefunction_general(1,1,ref_bitmask,1,buffer)
end
call save_wavefunction_general(1, 1, ref_bitmask, 1, buffer)
end

27
src/tc_bi_ortho/select_dets_bi_ortho.irp.f
View File

@ -1,15 +1,24 @@
program tc_bi_ortho
implicit none
! ---
program select_dets_bi_ortho()
BEGIN_DOC
! TODO : Put the documentation of the program here
! TODO : Put the documentation of the program here
END_DOC
implicit none
print *, 'Hello world'
my_grid_becke = .True.
my_n_pt_r_grid = 30
my_n_pt_a_grid = 50
PROVIDE tc_grid1_a tc_grid1_r
my_n_pt_r_grid = tc_grid1_r
my_n_pt_a_grid = tc_grid1_a
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
read_wf = .True.
touch read_wf
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
!!!!!!!!!!!!!!! WARNING NO 3-BODY
!!!!!!!!!!!!!!! WARNING NO 3-BODY
@ -22,6 +31,8 @@ program tc_bi_ortho
! call test
end
! ---
subroutine routine_test
implicit none
use bitmasks ! you need to include the bitmasks_module.f90 features
@ -57,5 +68,7 @@ subroutine routine_test
enddo
call save_wavefunction_general(n_good,n_states,dets,n_good,coef_new)
end
! ---

10
src/tc_bi_ortho/slater_tc_3e_slow.irp.f
View File

@ -1,4 +1,6 @@
! ---
subroutine diag_htilde_three_body_ints_bi_ort_slow(Nint, key_i, hthree)
BEGIN_DOC
@ -22,12 +24,12 @@ subroutine diag_htilde_three_body_ints_bi_ort_slow(Nint, key_i, hthree)
if(core_tc_op) then
do i = 1, Nint
key_i_core(i,1) = xor(key_i(i,1),core_bitmask(i,1))
key_i_core(i,2) = xor(key_i(i,2),core_bitmask(i,2))
key_i_core(i,1) = xor(key_i(i,1), core_bitmask(i,1))
key_i_core(i,2) = xor(key_i(i,2), core_bitmask(i,2))
enddo
call bitstring_to_list_ab(key_i_core,occ,Ne,Nint)
call bitstring_to_list_ab(key_i_core, occ, Ne, Nint)
else
call bitstring_to_list_ab(key_i,occ,Ne,Nint)
call bitstring_to_list_ab(key_i, occ, Ne, Nint)
endif
hthree = 0.d0

24
src/tc_bi_ortho/slater_tc_opt.irp.f
View File

@ -47,13 +47,19 @@ subroutine htilde_mu_mat_opt_bi_ortho_tot(key_j, key_i, Nint, htot)
END_DOC
use bitmasks
integer, intent(in) :: Nint
integer(bit_kind), intent(in) :: key_i(Nint,2), key_j(Nint,2)
double precision, intent(out) :: htot
double precision :: hmono, htwoe, hthree
call htilde_mu_mat_opt_bi_ortho(key_j, key_i, Nint, hmono, htwoe, hthree, htot)
integer, intent(in) :: Nint
integer(bit_kind), intent(in) :: key_i(Nint,2), key_j(Nint,2)
double precision, intent(out) :: htot
double precision :: hmono, htwoe, hthree
call htilde_mu_mat_opt_bi_ortho(key_j, key_i, Nint, hmono, htwoe, hthree, htot)
end
! ---
subroutine htilde_mu_mat_opt_bi_ortho(key_j, key_i, Nint, hmono, htwoe, hthree, htot)
BEGIN_DOC
!
! <key_j | H_tilde | key_i> where |key_j> is developed on the LEFT basis and |key_i> is developed on the RIGHT basis
@ -81,11 +87,11 @@ subroutine htilde_mu_mat_opt_bi_ortho(key_j, key_i, Nint, hmono, htwoe, hthree,
call get_excitation_degree(key_i, key_j, degree, Nint)
if(degree.gt.2) return
if(degree == 0)then
if(degree == 0) then
call diag_htilde_mu_mat_fock_bi_ortho (Nint, key_i, hmono, htwoe, hthree, htot)
else if (degree == 1)then
call single_htilde_mu_mat_fock_bi_ortho(Nint,key_j, key_i , hmono, htwoe, hthree, htot)
else if(degree == 2)then
else if (degree == 1) then
call single_htilde_mu_mat_fock_bi_ortho(Nint, key_j, key_i , hmono, htwoe, hthree, htot)
else if(degree == 2) then
call double_htilde_mu_mat_fock_bi_ortho(Nint, key_j, key_i, hmono, htwoe, hthree, htot)
endif

79
src/tc_bi_ortho/slater_tc_opt_diag.irp.f
View File

@ -111,7 +111,7 @@ end
! ---
subroutine ac_tc_operator(iorb,ispin,key,hmono,htwoe,hthree,Nint,na,nb)
subroutine ac_tc_operator(iorb, ispin, key, hmono, htwoe, hthree, Nint, na, nb)
BEGIN_DOC
! Routine that computes one- and two-body energy corresponding
@ -127,17 +127,17 @@ subroutine ac_tc_operator(iorb,ispin,key,hmono,htwoe,hthree,Nint,na,nb)
use bitmasks
implicit none
integer, intent(in) :: iorb, ispin, Nint
integer, intent(inout) :: na, nb
integer, intent(in) :: iorb, ispin, Nint
integer, intent(inout) :: na, nb
integer(bit_kind), intent(inout) :: key(Nint,2)
double precision, intent(inout) :: hmono,htwoe,hthree
double precision, intent(inout) :: hmono, htwoe, hthree
integer :: occ(Nint*bit_kind_size,2)
integer :: other_spin
integer :: k,l,i,jj,mm,j,m
double precision :: direct_int, exchange_int
integer :: occ(Nint*bit_kind_size,2)
integer :: other_spin
integer :: k, l, i, jj, mm, j, m
integer :: tmp(2)
double precision :: direct_int, exchange_int
if (iorb < 1) then
print *, irp_here, ': iorb < 1'
print *, iorb, mo_num
@ -153,7 +153,6 @@ subroutine ac_tc_operator(iorb,ispin,key,hmono,htwoe,hthree,Nint,na,nb)
ASSERT (ispin < 3)
ASSERT (Nint > 0)
integer :: tmp(2)
!DIR$ FORCEINLINE
call bitstring_to_list_ab(key, occ, tmp, Nint)
ASSERT (tmp(1) == elec_alpha_num)
@ -169,50 +168,54 @@ subroutine ac_tc_operator(iorb,ispin,key,hmono,htwoe,hthree,Nint,na,nb)
hmono = hmono + mo_bi_ortho_tc_one_e(iorb,iorb)
! Same spin
do i=1,na
do i = 1, na
htwoe = htwoe + mo_bi_ortho_tc_two_e_jj_anti(occ(i,ispin),iorb)
enddo
! Opposite spin
do i=1,nb
do i = 1, nb
htwoe = htwoe + mo_bi_ortho_tc_two_e_jj(occ(i,other_spin),iorb)
enddo
if(three_body_h_tc.and.elec_num.gt.2.and.three_e_3_idx_term)then
!!!!! 3-e part
!! same-spin/same-spin
do j = 1, na
jj = occ(j,ispin)
do m = j+1, na
mm = occ(m,ispin)
hthree += three_e_diag_parrallel_spin_prov(mm,jj,iorb)
if(three_body_h_tc .and. (elec_num.gt.2) .and. three_e_3_idx_term) then
!!!!! 3-e part
!! same-spin/same-spin
do j = 1, na
jj = occ(j,ispin)
do m = j+1, na
mm = occ(m,ispin)
hthree += three_e_diag_parrallel_spin_prov(mm,jj,iorb)
enddo
enddo
enddo
!! same-spin/oposite-spin
do j = 1, na
jj = occ(j,ispin)
do m = 1, nb
mm = occ(m,other_spin)
direct_int = three_e_3_idx_direct_bi_ort(mm,jj,iorb) ! USES 3-IDX TENSOR
exchange_int = three_e_3_idx_exch12_bi_ort(mm,jj,iorb) ! USES 3-IDX TENSOR
hthree += direct_int - exchange_int
!! same-spin/oposite-spin
do j = 1, na
jj = occ(j,ispin)
do m = 1, nb
mm = occ(m,other_spin)
direct_int = three_e_3_idx_direct_bi_ort(mm,jj,iorb) ! USES 3-IDX TENSOR
exchange_int = three_e_3_idx_exch12_bi_ort(mm,jj,iorb) ! USES 3-IDX TENSOR
hthree += direct_int - exchange_int
enddo
enddo
enddo
!! oposite-spin/opposite-spin
!! oposite-spin/opposite-spin
do j = 1, nb
jj = occ(j,other_spin)
do m = j+1, nb
mm = occ(m,other_spin)
direct_int = three_e_3_idx_direct_bi_ort(mm,jj,iorb) ! USES 3-IDX TENSOR
exchange_int = three_e_3_idx_exch23_bi_ort(mm,jj,iorb) ! USES 3-IDX TENSOR
hthree += direct_int - exchange_int
enddo
jj = occ(j,other_spin)
do m = j+1, nb
mm = occ(m,other_spin)
direct_int = three_e_3_idx_direct_bi_ort(mm,jj,iorb) ! USES 3-IDX TENSOR
exchange_int = three_e_3_idx_exch23_bi_ort(mm,jj,iorb) ! USES 3-IDX TENSOR
hthree += direct_int - exchange_int
enddo
enddo
endif
na = na+1
end
! ---
subroutine a_tc_operator(iorb,ispin,key,hmono,htwoe,hthree,Nint,na,nb)
use bitmasks
implicit none

14
src/tc_bi_ortho/slater_tc_slow.irp.f
View File

@ -21,7 +21,7 @@ subroutine htilde_mu_mat_bi_ortho_tot_slow(key_j, key_i, Nint, htot)
integer :: degree
call get_excitation_degree(key_j, key_i, degree, Nint)
if(degree.gt.2)then