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AbdAmmar 2023-07-02 15:29:21 +02:00
parent 727c70c0fa
commit 87b05b798b
10 changed files with 277 additions and 195 deletions
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4
src/bi_ort_ints/semi_num_ints_mo.irp.f
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@ -140,8 +140,6 @@ BEGIN_PROVIDER [ double precision, int2_grad1_u12_ao_transp, (ao_num, ao_num, 3,
enddo
enddo
FREE int2_grad1_u12_ao
endif
call wall_time(wall1)
@ -225,6 +223,8 @@ BEGIN_PROVIDER [ double precision, int2_grad1_u12_ao_t, (n_points_final_grid, 3,
implicit none
integer :: i, j, ipoint
PROVIDE int2_grad1_u12_ao
do ipoint = 1, n_points_final_grid
do i = 1, ao_num
do j = 1, ao_num

10
src/bi_ort_ints/three_body_ijm.irp.f
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@ -17,6 +17,8 @@ BEGIN_PROVIDER [ double precision, three_e_3_idx_direct_bi_ort, (mo_num, mo_num,
integer :: i, j, m
double precision :: integral, wall1, wall0
PROVIDE mo_l_coef mo_r_coef
three_e_3_idx_direct_bi_ort = 0.d0
print *, ' Providing the three_e_3_idx_direct_bi_ort ...'
call wall_time(wall0)
@ -125,6 +127,8 @@ BEGIN_PROVIDER [ double precision, three_e_3_idx_cycle_2_bi_ort, (mo_num, mo_num
integer :: i, j, m
double precision :: integral, wall1, wall0
PROVIDE mo_l_coef mo_r_coef
three_e_3_idx_cycle_2_bi_ort = 0.d0
print *, ' Providing the three_e_3_idx_cycle_2_bi_ort ...'
call wall_time(wall0)
@ -179,6 +183,8 @@ BEGIN_PROVIDER [ double precision, three_e_3_idx_exch23_bi_ort, (mo_num, mo_num,
integer :: i, j, m
double precision :: integral, wall1, wall0
PROVIDE mo_l_coef mo_r_coef
three_e_3_idx_exch23_bi_ort = 0.d0
print*,'Providing the three_e_3_idx_exch23_bi_ort ...'
call wall_time(wall0)
@ -233,6 +239,8 @@ BEGIN_PROVIDER [ double precision, three_e_3_idx_exch13_bi_ort, (mo_num, mo_num,
integer :: i,j,m
double precision :: integral, wall1, wall0
PROVIDE mo_l_coef mo_r_coef
three_e_3_idx_exch13_bi_ort = 0.d0
print *, ' Providing the three_e_3_idx_exch13_bi_ort ...'
call wall_time(wall0)
@ -287,6 +295,8 @@ BEGIN_PROVIDER [ double precision, three_e_3_idx_exch12_bi_ort, (mo_num, mo_num,
integer :: i, j, m
double precision :: integral, wall1, wall0
PROVIDE mo_l_coef mo_r_coef
three_e_3_idx_exch12_bi_ort = 0.d0
print *, ' Providing the three_e_3_idx_exch12_bi_ort ...'
call wall_time(wall0)

37
src/fci_tc_bi/diagonalize_ci.irp.f
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@ -1,21 +1,27 @@
! ---
subroutine diagonalize_CI_tc_bi_ortho(ndet, E_tc, norm, pt2_data, print_pt2)
BEGIN_DOC
! Replace the coefficients of the CI states by the coefficients of the
! eigenstates of the CI matrix
END_DOC
use selection_types
implicit none
integer, intent(inout) :: ndet ! number of determinants from before
double precision, intent(inout) :: E_tc, norm ! E and norm from previous wave function
type(pt2_type) , intent(in) :: pt2_data ! PT2 from previous wave function
logical, intent(in) :: print_pt2
BEGIN_DOC
! Replace the coefficients of the CI states by the coefficients of the
! eigenstates of the CI matrix
END_DOC
integer :: i, j
double precision :: pt2_tmp, pt1_norm, rpt2_tmp, abs_pt2
pt2_tmp = pt2_data % pt2(1)
abs_pt2 = pt2_data % variance(1)
pt1_norm = pt2_data % overlap(1,1)
rpt2_tmp = pt2_tmp/(1.d0 + pt1_norm)
print*,'*****'
print*,'New wave function information'
print*,'N_det tc = ',N_det
@ -23,6 +29,7 @@ subroutine diagonalize_CI_tc_bi_ortho(ndet, E_tc,norm,pt2_data,print_pt2)
print*,'eigval_right_tc = ',eigval_right_tc_bi_orth(1)
print*,'Ndet, E_tc = ',N_det,eigval_right_tc_bi_orth(1)
print*,'*****'
if(print_pt2) then
print*,'*****'
print*,'previous wave function info'
@ -39,6 +46,7 @@ subroutine diagonalize_CI_tc_bi_ortho(ndet, E_tc,norm,pt2_data,print_pt2)
write(*,'(A28,X,I10,X,100(F16.8,X))')'Ndet,E,E+PT2,E+RPT2,|PT2|=',ndet,E_tc ,E_tc + pt2_tmp/norm,E_tc + rpt2_tmp/norm,abs_pt2
print*,'*****'
endif
psi_energy(1:N_states) = eigval_right_tc_bi_orth(1:N_states) - nuclear_repulsion
psi_s2(1:N_states) = s2_eigvec_tc_bi_orth(1:N_states)
@ -55,21 +63,27 @@ subroutine diagonalize_CI_tc_bi_ortho(ndet, E_tc,norm,pt2_data,print_pt2)
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
call save_tc_bi_ortho_wavefunction()
end
! ---
subroutine print_CI_dressed(ndet, E_tc, norm, pt2_data, print_pt2)
BEGIN_DOC
! Replace the coefficients of the CI states by the coefficients of the
! eigenstates of the CI matrix
END_DOC
use selection_types
implicit none
integer, intent(inout) :: ndet ! number of determinants from before
double precision, intent(inout) :: E_tc,norm ! E and norm from previous wave function
type(pt2_type) , intent(in) :: pt2_data ! PT2 from previous wave function
logical, intent(in) :: print_pt2
BEGIN_DOC
! Replace the coefficients of the CI states by the coefficients of the
! eigenstates of the CI matrix
END_DOC
integer :: i, j
print*,'*****'
print*,'New wave function information'
print*,'N_det tc = ',N_det
@ -77,6 +91,7 @@ subroutine print_CI_dressed(ndet, E_tc,norm,pt2_data,print_pt2)
print*,'eigval_right_tc = ',eigval_right_tc_bi_orth(1)
print*,'Ndet, E_tc = ',N_det,eigval_right_tc_bi_orth(1)
print*,'*****'
if(print_pt2) then
print*,'*****'
print*,'previous wave function info'
@ -88,9 +103,11 @@ subroutine print_CI_dressed(ndet, E_tc,norm,pt2_data,print_pt2)
print*,'Ndet, E_tc, E+PT2 = ',ndet,E_tc,E_tc + (pt2_data % pt2(1))/norm,dsqrt(pt2_data % overlap(1,1))
print*,'*****'
endif
E_tc = eigval_right_tc_bi_orth(1)
norm = norm_ground_left_right_bi_orth
ndet = N_det
do j = 1, N_states
do i = 1, N_det
psi_coef(i,j) = reigvec_tc_bi_orth(i,j)
@ -100,3 +117,5 @@ subroutine print_CI_dressed(ndet, E_tc,norm,pt2_data,print_pt2)
end
! ---

16
src/fci_tc_bi/fci_tc_bi_ortho.irp.f
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@ -41,16 +41,20 @@ program fci
my_n_pt_r_grid = 30
my_n_pt_a_grid = 50
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_cipsi_tc
call run_cipsi_tc()
end
! ---
subroutine run_cipsi_tc
subroutine run_cipsi_tc()
implicit none
@ -64,14 +68,15 @@ subroutine run_cipsi_tc
endif
endif
FREE int2_grad1_u12_ao
FREE int2_grad1_u12_bimo_transp int2_grad1_u12_ao_transp
write(json_unit,json_array_open_fmt) 'fci_tc'
if (do_pt2) then
call run_stochastic_cipsi
call run_stochastic_cipsi()
else
call run_cipsi
call run_cipsi()
endif
write(json_unit,json_dict_uopen_fmt)
@ -85,10 +90,11 @@ subroutine run_cipsi_tc
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
FREE int2_grad1_u12_ao
FREE int2_grad1_u12_bimo_transp int2_grad1_u12_ao_transp
call run_slave_cipsi

3
src/non_h_ints_mu/tc_integ.irp.f
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@ -70,7 +70,8 @@ BEGIN_PROVIDER [double precision, int2_grad1_u12_ao, (ao_num, ao_num, n_points_f
elseif((j1b_type .eq. 3) .or. (j1b_type .eq. 4)) then
PROVIDE v_1b_grad v_ij_erf_rk_cst_mu_j1b v_ij_u_cst_mu_j1b_an x_v_ij_erf_rk_cst_mu_j1b
PROVIDE v_1b_grad
PROVIDE v_ij_erf_rk_cst_mu_j1b v_ij_u_cst_mu_j1b_an x_v_ij_erf_rk_cst_mu_j1b
int2_grad1_u12_ao = 0.d0
!$OMP PARALLEL &

34
src/tc_bi_ortho/slater_tc_3e_slow.irp.f
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@ -14,9 +14,11 @@ subroutine diag_htilde_three_body_ints_bi_ort_slow(Nint, key_i, hthree)
integer :: occ(Nint*bit_kind_size,2)
integer :: Ne(2),i,j,ii,jj,ispin,jspin,m,mm
integer(bit_kind) :: key_i_core(Nint,2)
double precision :: direct_int, exchange_int
double precision :: sym_3_e_int_from_6_idx_tensor
double precision :: three_e_diag_parrallel_spin
double precision :: direct_int, exchange_int, ref
double precision, external :: sym_3_e_int_from_6_idx_tensor
double precision, external :: three_e_diag_parrallel_spin
PROVIDE mo_l_coef mo_r_coef
if(core_tc_op) then
do i = 1, Nint
@ -27,20 +29,22 @@ subroutine diag_htilde_three_body_ints_bi_ort_slow(Nint, key_i, hthree)
else
call bitstring_to_list_ab(key_i,occ,Ne,Nint)
endif
hthree = 0.d0
if(Ne(1)+Ne(2).ge.3)then
!! ! alpha/alpha/beta three-body
if((Ne(1)+Ne(2)) .ge. 3) then
! alpha/alpha/beta three-body
do i = 1, Ne(1)
ii = occ(i,1)
do j = i+1, Ne(1)
jj = occ(j,1)
do m = 1, Ne(2)
mm = occ(m,2)
! direct_int = three_body_ints_bi_ort(mm,jj,ii,mm,jj,ii) USES THE 6-IDX TENSOR
! exchange_int = three_body_ints_bi_ort(mm,jj,ii,mm,ii,jj) USES THE 6-IDX TENSOR
direct_int = three_e_3_idx_direct_bi_ort(mm,jj,ii) ! USES 3-IDX TENSOR
exchange_int = three_e_3_idx_exch12_bi_ort(mm,jj,ii) ! USES 3-IDX TENSOR
!direct_int = three_body_ints_bi_ort(mm,jj,ii,mm,jj,ii) !uses the 6-idx tensor
!exchange_int = three_body_ints_bi_ort(mm,jj,ii,mm,ii,jj) !uses the 6-idx tensor
direct_int = three_e_3_idx_direct_bi_ort(mm,jj,ii) !uses 3-idx tensor
exchange_int = three_e_3_idx_exch12_bi_ort(mm,jj,ii) !uses 3-idx tensor
hthree += direct_int - exchange_int
enddo
enddo
@ -53,6 +57,8 @@ subroutine diag_htilde_three_body_ints_bi_ort_slow(Nint, key_i, hthree)
jj = occ(j,2)
do m = 1, Ne(1)
mm = occ(m,1)
!direct_int = three_body_ints_bi_ort(mm,jj,ii,mm,jj,ii) !uses the 6-idx tensor
!exchange_int = three_body_ints_bi_ort(mm,jj,ii,mm,ii,jj) !uses the 6-idx tensor
direct_int = three_e_3_idx_direct_bi_ort(mm,jj,ii)
exchange_int = three_e_3_idx_exch12_bi_ort(mm,jj,ii)
hthree += direct_int - exchange_int
@ -67,8 +73,8 @@ subroutine diag_htilde_three_body_ints_bi_ort_slow(Nint, key_i, hthree)
jj = occ(j,1) ! 2
do m = j+1, Ne(1)
mm = occ(m,1) ! 3
! ref = sym_3_e_int_from_6_idx_tensor(mm,jj,ii,mm,jj,ii) USES THE 6 IDX TENSOR
hthree += three_e_diag_parrallel_spin(mm,jj,ii) ! USES ONLY 3-IDX TENSORS
!hthree += sym_3_e_int_from_6_idx_tensor(mm,jj,ii,mm,jj,ii) !uses the 6 idx tensor
hthree += three_e_diag_parrallel_spin(mm,jj,ii) !uses only 3-idx tensors
enddo
enddo
enddo
@ -80,15 +86,17 @@ subroutine diag_htilde_three_body_ints_bi_ort_slow(Nint, key_i, hthree)
jj = occ(j,2) ! 2
do m = j+1, Ne(2)
mm = occ(m,2) ! 3
! ref = sym_3_e_int_from_6_idx_tensor(mm,jj,ii,mm,jj,ii) USES THE 6 IDX TENSOR
hthree += three_e_diag_parrallel_spin(mm,jj,ii) ! USES ONLY 3-IDX TENSORS
!hthree += sym_3_e_int_from_6_idx_tensor(mm,jj,ii,mm,jj,ii) !uses the 6 idx tensor
hthree += three_e_diag_parrallel_spin(mm,jj,ii) !uses only 3-idx tensors
enddo
enddo
enddo
endif
end
! ---
subroutine single_htilde_three_body_ints_bi_ort_slow(Nint, key_j, key_i, hthree)

1
src/tc_bi_ortho/slater_tc_opt.irp.f
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@ -1,3 +1,4 @@
! ---
subroutine provide_all_three_ints_bi_ortho()

38
src/tc_bi_ortho/slater_tc_opt_diag.irp.f
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@ -1,29 +1,45 @@
! ---
BEGIN_PROVIDER [ double precision, ref_tc_energy_tot]
&BEGIN_PROVIDER [ double precision, ref_tc_energy_1e]
&BEGIN_PROVIDER [ double precision, ref_tc_energy_2e]
&BEGIN_PROVIDER [ double precision, ref_tc_energy_3e]
implicit none
BEGIN_DOC
! Various component of the TC energy for the reference "HF" Slater determinant
END_DOC
implicit none
double precision :: hmono, htwoe, htot, hthree
PROVIDE mo_l_coef mo_r_coef
call diag_htilde_mu_mat_bi_ortho_slow(N_int, HF_bitmask, hmono, htwoe, htot)
ref_tc_energy_1e = hmono
ref_tc_energy_2e = htwoe
if(three_body_h_tc) then
call diag_htilde_three_body_ints_bi_ort_slow(N_int, HF_bitmask, hthree)
ref_tc_energy_3e = hthree
else
ref_tc_energy_3e = 0.d0
endif
ref_tc_energy_tot = ref_tc_energy_1e + ref_tc_energy_2e + ref_tc_energy_3e + nuclear_repulsion
END_PROVIDER
! ---
subroutine diag_htilde_mu_mat_fock_bi_ortho(Nint, det_in, hmono, htwoe, hthree, htot)
implicit none
BEGIN_DOC
! Computes $\langle i|H|i \rangle$.
END_DOC
implicit none
integer, intent(in) :: Nint
integer(bit_kind), intent(in) :: det_in(Nint,2)
double precision, intent(out) :: hmono, htwoe, htot, hthree
@ -40,7 +56,6 @@ subroutine diag_htilde_mu_mat_fock_bi_ortho(Nint, det_in, hmono, htwoe, hthree,
ASSERT (sum(popcnt(det_in(:,1))) == elec_alpha_num)
ASSERT (sum(popcnt(det_in(:,2))) == elec_beta_num)
nexc(1) = 0
nexc(2) = 0
do i=1,Nint
@ -73,11 +88,12 @@ subroutine diag_htilde_mu_mat_fock_bi_ortho(Nint, det_in, hmono, htwoe, hthree,
ASSERT (tmp(1) == nexc(1)) ! Number of holes alpha
ASSERT (tmp(2) == nexc(2)) ! Number of holes beta
det_tmp = ref_bitmask
hmono = ref_tc_energy_1e
htwoe = ref_tc_energy_2e
hthree = ref_tc_energy_3e
det_tmp = ref_bitmask
do ispin = 1, 2
na = elec_num_tab(ispin)
nb = elec_num_tab(iand(ispin,1)+1)
@ -88,12 +104,15 @@ subroutine diag_htilde_mu_mat_fock_bi_ortho(Nint, det_in, hmono, htwoe, hthree,
call a_tc_operator (occ_hole (i,ispin), ispin, det_tmp, hmono, htwoe, hthree, Nint, na, nb)
enddo
enddo
htot = hmono + htwoe + hthree + nuclear_repulsion
end
! ---
subroutine ac_tc_operator(iorb,ispin,key,hmono,htwoe,hthree,Nint,na,nb)
use bitmasks
implicit none
BEGIN_DOC
! Routine that computes one- and two-body energy corresponding
!
@ -105,6 +124,9 @@ subroutine ac_tc_operator(iorb,ispin,key,hmono,htwoe,hthree,Nint,na,nb)
!
! and the quantities hmono,htwoe,hthree are INCREMENTED
END_DOC
use bitmasks
implicit none
integer, intent(in) :: iorb, ispin, Nint
integer, intent(inout) :: na, nb
integer(bit_kind), intent(inout) :: key(Nint,2)
@ -471,3 +493,5 @@ subroutine a_tc_operator_no_3e(iorb,ispin,key,hmono,htwoe,Nint,na,nb)
end
! ---

11
src/tc_bi_ortho/slater_tc_slow.irp.f
View File

@ -106,6 +106,8 @@ subroutine diag_htilde_mu_mat_bi_ortho_slow(Nint, key_i, hmono, htwoe, htot)
double precision :: get_mo_two_e_integral_tc_int
integer(bit_kind) :: key_i_core(Nint,2)
PROVIDE mo_bi_ortho_tc_two_e
! PROVIDE mo_two_e_integrals_tc_int_in_map mo_bi_ortho_tc_two_e
!
! PROVIDE mo_integrals_erf_map core_energy nuclear_repulsion core_bitmask
@ -135,15 +137,6 @@ subroutine diag_htilde_mu_mat_bi_ortho_slow(Nint, key_i, hmono, htwoe, htot)
ii = occ(i,ispin)
hmono += mo_bi_ortho_tc_one_e(ii,ii)
! if(j1b_gauss .eq. 1) then
! print*,'j1b not implemented for bi ortho TC'
! print*,'stopping ....'
! stop
! !hmono += mo_j1b_gauss_hermI (ii,ii) &
! ! + mo_j1b_gauss_hermII (ii,ii) &
! ! + mo_j1b_gauss_nonherm(ii,ii)
! endif
! if(core_tc_op)then
! print*,'core_tc_op not already taken into account for bi ortho'
! print*,'stopping ...'

22
src/tc_bi_ortho/symmetrized_3_e_int.irp.f
View File

@ -41,14 +41,21 @@ subroutine give_all_perm_for_three_e(n,l,k,m,j,i,idx_list,phase)
end
! ---
double precision function sym_3_e_int_from_6_idx_tensor(n, l, k, m, j, i)
implicit none
BEGIN_DOC
! returns all good combinations of permutations of integrals with the good signs
!
! for a given (k^dagger l^dagger n^dagger m j i) <nlk|L|mji> when all indices have the same spins
END_DOC
implicit none
integer, intent(in) :: n, l, k, m, j, i
PROVIDE mo_l_coef mo_r_coef
sym_3_e_int_from_6_idx_tensor = three_body_ints_bi_ort(n,l,k,m,j,i) & ! direct
+ three_body_ints_bi_ort(n,l,k,j,i,m) & ! 1st cyclic permutation
+ three_body_ints_bi_ort(n,l,k,i,m,j) & ! 2nd cyclic permutation
@ -56,8 +63,11 @@ double precision function sym_3_e_int_from_6_idx_tensor(n,l,k,m,j,i)
- three_body_ints_bi_ort(n,l,k,i,j,m) & ! elec 2 is kept fixed
- three_body_ints_bi_ort(n,l,k,m,i,j) ! elec 3 is kept fixed
return
end
! ---
double precision function direct_sym_3_e_int(n,l,k,m,j,i)
implicit none
BEGIN_DOC
@ -83,15 +93,25 @@ double precision function direct_sym_3_e_int(n,l,k,m,j,i)
end
! ---
double precision function three_e_diag_parrallel_spin(m, j, i)
implicit none
integer, intent(in) :: i, j, m
PROVIDE mo_l_coef mo_r_coef
three_e_diag_parrallel_spin = three_e_3_idx_direct_bi_ort(m,j,i) ! direct
three_e_diag_parrallel_spin += three_e_3_idx_cycle_1_bi_ort(m,j,i) + three_e_3_idx_cycle_2_bi_ort(m,j,i) & ! two cyclic permutations
- three_e_3_idx_exch23_bi_ort (m,j,i) - three_e_3_idx_exch13_bi_ort(m,j,i) & ! two first exchange
- three_e_3_idx_exch12_bi_ort (m,j,i) ! last exchange
return
end
! ---
double precision function three_e_single_parrallel_spin(m,j,k,i)
implicit none
integer, intent(in) :: i,k,j,m