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added the 3body contribution in the energy for TCSCF
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eginer 2022-11-19 17:07:21 +01:00
parent 23c0ccdd67
commit fb87d3f012
7 changed files with 264 additions and 121 deletions
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5
src/bi_ort_ints/semi_num_ints_mo.irp.f
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@ -127,6 +127,9 @@ BEGIN_PROVIDER [ double precision, int2_grad1_u12_bimo_transp, (mo_num, mo_num,
implicit none
integer :: ipoint
print*,'providing int2_grad1_u12_bimo_transp'
double precision :: wall0, wall1
call wall_time(wall0)
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (ipoint) &
@ -142,6 +145,8 @@ BEGIN_PROVIDER [ double precision, int2_grad1_u12_bimo_transp, (mo_num, mo_num,
enddo
!$OMP END DO
!$OMP END PARALLEL
call wall_time(wall1)
print*,'Wall time for providing int2_grad1_u12_bimo_transp',wall1 - wall0
END_PROVIDER

13
src/tc_bi_ortho/slater_tc_3e.irp.f
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@ -49,6 +49,8 @@ subroutine diag_htilde_three_body_ints_bi_ort(Nint, key_i, hthree)
if(Ne(1)+Ne(2).ge.3)then
!! ! alpha/alpha/beta three-body
double precision :: accu
accu = 0.d0
do i = 1, Ne(1)
ii = occ(i,1)
do j = i+1, Ne(1)
@ -60,11 +62,14 @@ subroutine diag_htilde_three_body_ints_bi_ort(Nint, key_i, hthree)
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
accu += direct_int - exchange_int
enddo
enddo
enddo
print*,'aab = ',accu
! beta/beta/alpha three-body
accu = 0.d0
do i = 1, Ne(2)
ii = occ(i,2)
do j = i+1, Ne(2)
@ -74,11 +79,14 @@ subroutine diag_htilde_three_body_ints_bi_ort(Nint, key_i, hthree)
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
accu += direct_int - exchange_int
enddo
enddo
enddo
print*,'abb = ',accu
! alpha/alpha/alpha three-body
accu = 0.d0
do i = 1, Ne(1)
ii = occ(i,1) ! 1
do j = i+1, Ne(1)
@ -87,11 +95,14 @@ subroutine diag_htilde_three_body_ints_bi_ort(Nint, key_i, hthree)
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
accu += three_e_diag_parrallel_spin(mm,jj,ii)
enddo
enddo
enddo
print*,'aaa = ',accu
! beta/beta/beta three-body
accu = 0.d0
do i = 1, Ne(2)
ii = occ(i,2) ! 1
do j = i+1, Ne(2)
@ -100,9 +111,11 @@ subroutine diag_htilde_three_body_ints_bi_ort(Nint, key_i, hthree)
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
accu += three_e_diag_parrallel_spin(mm,jj,ii)
enddo
enddo
enddo
print*,'bbb = ',accu
endif
end

121
src/tc_bi_ortho/test_tc_fock.irp.f
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@ -13,105 +13,44 @@ program test_tc_fock
!call routine_1
!call routine_2
call routine_3()
! call routine_3()
call test_3e
end
! ---
subroutine routine_0
subroutine test_3e
implicit none
use bitmasks ! you need to include the bitmasks_module.f90 features
integer :: i,a,j,m,i_ok
integer :: exc(0:2,2,2),h1,p1,s1,h2,p2,s2,degree
integer(bit_kind), allocatable :: det_i(:,:)
double precision :: hmono,htwoe,hthree,htilde_ij,phase
double precision :: same, op, tot, accu
allocate(det_i(N_int,2))
s1 = 1
accu = 0.d0
do i = 1, elec_alpha_num ! occupied
do a = elec_alpha_num+1, mo_num ! virtual
det_i = ref_bitmask
call do_single_excitation(det_i,i,a,s1,i_ok)
if(i_ok == -1)then
print*,'PB !!'
print*,i,a
stop
endif
! call debug_det(det_i,N_int)
call get_excitation(ref_bitmask,det_i,exc,degree,phase,N_int)
call htilde_mu_mat_bi_ortho(det_i,ref_bitmask,N_int,hmono,htwoe,hthree,htilde_ij)
op = fock_3_mat_a_op_sh_bi_orth(a,i)
same = fock_3_mat_a_sa_sh_bi_orth(a,i)
! same = 0.d0
tot = same + op
if(dabs(tot - phase*hthree).gt.1.d-10)then
print*,'------'
print*,i,a,phase
print*,'hthree = ',phase*hthree
print*,'fock = ',tot
print*,'same,op= ',same,op
print*,dabs(tot - phase*hthree)
stop
endif
accu += dabs(tot - phase*hthree)
enddo
enddo
double precision :: integral_aaa,integral_aab,integral_abb,integral_bbb,accu
double precision :: hmono, htwoe, hthree, htot
call htilde_mu_mat_bi_ortho(ref_bitmask, ref_bitmask, N_int, hmono, htwoe, hthree, htot)
! call diag_htilde_three_body_ints_bi_ort(N_int, ref_bitmask, hthree)
print*,'hmono = ',hmono
print*,'htwoe = ',htwoe
print*,'hthree= ',hthree
print*,'htot = ',htot
print*,''
print*,''
print*,'TC_one= ',TC_HF_one_electron_energy
print*,'TC_two= ',TC_HF_two_e_energy
print*,'TC_3e = ',diag_three_elem_hf
print*,'TC_tot= ',TC_HF_energy
print*,''
print*,''
call give_aaa_contrib(integral_aaa)
print*,'integral_aaa = ',integral_aaa
call give_aab_contrib(integral_aab)
print*,'integral_aab = ',integral_aab
call give_abb_contrib(integral_abb)
print*,'integral_abb = ',integral_abb
call give_bbb_contrib(integral_bbb)
print*,'integral_bbb = ',integral_bbb
accu = integral_aaa + integral_aab + integral_abb + integral_bbb
print*,'accu = ',accu
print*,'delta = ',hthree - accu
end subroutine routine_0
! ---
subroutine routine_1
implicit none
integer :: i, a
double precision :: accu
accu = 0.d0
do i = 1, mo_num
do a = 1, mo_num
accu += dabs( fock_3_mat_a_op_sh_bi_orth_old(a,i) - fock_3_mat_a_op_sh_bi_orth(a,i) )
!if(dabs( fock_3_mat_a_op_sh_bi_orth_old(a,i) - fock_3_mat_a_op_sh_bi_orth(a,i) ) .gt. 1.d-10)then
print*, i, a
print*, dabs( fock_3_mat_a_op_sh_bi_orth_old(a,i) - fock_3_mat_a_op_sh_bi_orth(a,i) ) &
, fock_3_mat_a_op_sh_bi_orth_old(a,i), fock_3_mat_a_op_sh_bi_orth(a,i)
!endif
enddo
enddo
print *, 'accu = ', accu
end subroutine routine_1
! ---
subroutine routine_2
implicit none
integer :: i, a
double precision :: accu
accu = 0.d0
do i = 1, mo_num
do a = 1, mo_num
accu += dabs( fock_3_mat_a_sa_sh_bi_orth_old(a,i) - fock_3_mat_a_sa_sh_bi_orth(a,i) )
!if(dabs( fock_3_mat_a_sa_sh_bi_orth_old(a,i) - fock_3_mat_a_sa_sh_bi_orth(a,i) ) .gt. 1.d-10)then
print*, i, a
print*, dabs( fock_3_mat_a_sa_sh_bi_orth_old(a,i) - fock_3_mat_a_sa_sh_bi_orth(a,i) ) &
, fock_3_mat_a_sa_sh_bi_orth_old(a,i), fock_3_mat_a_sa_sh_bi_orth(a,i)
!endif
enddo
enddo
print *, 'accu = ', accu
end subroutine routine_2
! ---
end
subroutine routine_3()

63
src/tc_scf/fock_three.irp.f
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@ -74,39 +74,46 @@ BEGIN_PROVIDER [double precision, diag_three_elem_hf]
implicit none
integer :: i,j,k,ipoint,mm
double precision :: contrib,weight,four_third,one_third,two_third,exchange_int_231
if(.not.bi_ortho)then
if(three_body_h_tc)then
one_third = 1.d0/3.d0
two_third = 2.d0/3.d0
four_third = 4.d0/3.d0
print*,'providing diag_three_elem_hf'
if(.not.three_body_h_tc)then
diag_three_elem_hf = 0.d0
do i = 1, elec_beta_num
do j = 1, elec_beta_num
do k = 1, elec_beta_num
call give_integrals_3_body(k,j,i,j,i,k,exchange_int_231)
diag_three_elem_hf += two_third * exchange_int_231
else
if(.not.bi_ortho)then
one_third = 1.d0/3.d0
two_third = 2.d0/3.d0
four_third = 4.d0/3.d0
diag_three_elem_hf = 0.d0
do i = 1, elec_beta_num
do j = 1, elec_beta_num
do k = 1, elec_beta_num
call give_integrals_3_body(k,j,i,j,i,k,exchange_int_231)
diag_three_elem_hf += two_third * exchange_int_231
enddo
enddo
enddo
enddo
do mm = 1, 3
do ipoint = 1, n_points_final_grid
weight = final_weight_at_r_vector(ipoint)
contrib = 3.d0 * fock_3_w_kk_sum(ipoint,mm) * fock_3_rho_beta(ipoint) * fock_3_w_kk_sum(ipoint,mm) &
-2.d0 * fock_3_w_kl_mo_k_mo_l(ipoint,mm) * fock_3_w_kk_sum(ipoint,mm) &
-1.d0 * fock_3_rho_beta(ipoint) * fock_3_w_kl_w_kl(ipoint,mm)
contrib *= four_third
contrib += -two_third * fock_3_rho_beta(ipoint) * fock_3_w_kl_w_kl(ipoint,mm) &
- four_third * fock_3_w_kk_sum(ipoint,mm) * fock_3_w_kl_mo_k_mo_l(ipoint,mm)
diag_three_elem_hf += weight * contrib
do mm = 1, 3
do ipoint = 1, n_points_final_grid
weight = final_weight_at_r_vector(ipoint)
contrib = 3.d0 * fock_3_w_kk_sum(ipoint,mm) * fock_3_rho_beta(ipoint) * fock_3_w_kk_sum(ipoint,mm) &
-2.d0 * fock_3_w_kl_mo_k_mo_l(ipoint,mm) * fock_3_w_kk_sum(ipoint,mm) &
-1.d0 * fock_3_rho_beta(ipoint) * fock_3_w_kl_w_kl(ipoint,mm)
contrib *= four_third
contrib += -two_third * fock_3_rho_beta(ipoint) * fock_3_w_kl_w_kl(ipoint,mm) &
- four_third * fock_3_w_kk_sum(ipoint,mm) * fock_3_w_kl_mo_k_mo_l(ipoint,mm)
diag_three_elem_hf += weight * contrib
enddo
enddo
enddo
diag_three_elem_hf = - diag_three_elem_hf
else
diag_three_elem_hf = 0.D0
diag_three_elem_hf = - diag_three_elem_hf
else
double precision :: integral_aaa,hthree, integral_aab,integral_abb,integral_bbb
provide mo_l_coef mo_r_coef
call give_aaa_contrib(integral_aaa)
call give_aab_contrib(integral_aab)
call give_abb_contrib(integral_abb)
call give_bbb_contrib(integral_bbb)
diag_three_elem_hf = integral_aaa + integral_aab + integral_abb + integral_bbb
endif
else
diag_three_elem_hf = 0.D0
endif
endif
END_PROVIDER

2
src/tc_scf/fock_three_bi_ortho_new_new.irp.f
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@ -154,6 +154,7 @@ BEGIN_PROVIDER [double precision, fock_b_tmp2_bi_ortho, (mo_num, mo_num)]
END_PROVIDER
subroutine contrib_3e_sss(a,i,j,k,integral)
implicit none
integer, intent(in) :: a,i,j,k
BEGIN_DOC
! returns the pure same spin contribution to F(a,i) from two orbitals j,k
@ -173,6 +174,7 @@ subroutine contrib_3e_sss(a,i,j,k,integral)
end
subroutine contrib_3e_soo(a,i,j,k,integral)
implicit none
integer, intent(in) :: a,i,j,k
BEGIN_DOC
! returns the same spin / opposite spin / opposite spin contribution to F(a,i) from two orbitals j,k

7
src/tc_scf/tc_scf.irp.f
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@ -81,8 +81,8 @@ subroutine routine_scf()
print*,'TC HF total energy = ', TC_HF_energy
print*,'TC HF 1 e energy = ', TC_HF_one_electron_energy
print*,'TC HF 2 e energy = ', TC_HF_two_e_energy
if(.not. bi_ortho)then
print*,'TC HF 3 body = ', diag_three_elem_hf
if(three_body_h_tc)then
print*,'TC HF 3 body = ', diag_three_elem_hf
endif
print*,'***'
e_delta = 10.d0
@ -124,6 +124,9 @@ subroutine routine_scf()
print*,'TC HF total energy = ', TC_HF_energy
print*,'TC HF 1 e energy = ', TC_HF_one_electron_energy
print*,'TC HF 2 non hermit = ', TC_HF_two_e_energy
if(three_body_h_tc)then
print*,'TC HF 3 body = ', diag_three_elem_hf
endif
print*,'***'
e_delta = dabs( TC_HF_energy - e_save )
print*, 'it, delta E = ', it, e_delta

174
src/tc_scf/three_e_energy_bi_ortho.irp.f Normal file
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@ -0,0 +1,174 @@
subroutine contrib_3e_diag_sss(i,j,k,integral)
implicit none
integer, intent(in) :: i,j,k
BEGIN_DOC
! returns the pure same spin contribution to diagonal matrix element of 3e term
END_DOC
double precision, intent(out) :: integral
double precision :: direct_int, exch_13_int, exch_23_int, exch_12_int, c_3_int, c_minus_3_int
call give_integrals_3_body_bi_ort(i, k, j, i, k, j, direct_int )!!! < i k j | i k j >
call give_integrals_3_body_bi_ort(i, k, j, j, i, k, c_3_int) ! < i k j | j i k >
call give_integrals_3_body_bi_ort(i, k, j, k, j, i, c_minus_3_int)! < i k j | k j i >
integral = direct_int + c_3_int + c_minus_3_int
! negative terms :: exchange contrib
call give_integrals_3_body_bi_ort(i, k, j, j, k, i, exch_13_int)!!! < i k j | j k i > : E_13
call give_integrals_3_body_bi_ort(i, k, j, i, j, k, exch_23_int)!!! < i k j | i j k > : E_23
call give_integrals_3_body_bi_ort(i, k, j, k, i, j, exch_12_int)!!! < i k j | k i j > : E_12
integral += - exch_13_int - exch_23_int - exch_12_int
integral = -integral
end
subroutine contrib_3e_diag_soo(i,j,k,integral)
implicit none
integer, intent(in) :: i,j,k
BEGIN_DOC
! returns the pure same spin contribution to diagonal matrix element of 3e term
END_DOC
double precision, intent(out) :: integral
double precision :: direct_int, exch_23_int
call give_integrals_3_body_bi_ort(i, k, j, i, k, j, direct_int) ! < i k j | i k j >
call give_integrals_3_body_bi_ort(i, k, j, i, j, k, exch_23_int)! < i k j | i j k > : E_23
integral = direct_int - exch_23_int
integral = -integral
end
subroutine give_aaa_contrib_bis(integral_aaa)
implicit none
double precision, intent(out) :: integral_aaa
double precision :: integral
integer :: i,j,k
integral_aaa = 0.d0
do i = 1, elec_alpha_num
do j = i+1, elec_alpha_num
do k = j+1, elec_alpha_num
call contrib_3e_diag_sss(i,j,k,integral)
integral_aaa += integral
enddo
enddo
enddo
end
subroutine give_aaa_contrib(integral_aaa)
implicit none
double precision, intent(out) :: integral_aaa
double precision :: integral
integer :: i,j,k
integral_aaa = 0.d0
do i = 1, elec_alpha_num
do j = 1, elec_alpha_num
do k = 1, elec_alpha_num
call contrib_3e_diag_sss(i,j,k,integral)
integral_aaa += integral
enddo
enddo
enddo
integral_aaa *= 1.d0/6.d0
end
subroutine give_aab_contrib(integral_aab)
implicit none
double precision, intent(out) :: integral_aab
double precision :: integral
integer :: i,j,k
integral_aab = 0.d0
do i = 1, elec_beta_num
do j = 1, elec_alpha_num
do k = 1, elec_alpha_num
call contrib_3e_diag_soo(i,j,k,integral)
integral_aab += integral
enddo
enddo
enddo
integral_aab *= 0.5d0
end
subroutine give_aab_contrib_bis(integral_aab)
implicit none
double precision, intent(out) :: integral_aab
double precision :: integral
integer :: i,j,k
integral_aab = 0.d0
do i = 1, elec_beta_num
do j = 1, elec_alpha_num
do k = j+1, elec_alpha_num
call contrib_3e_diag_soo(i,j,k,integral)
integral_aab += integral
enddo
enddo
enddo
end
subroutine give_abb_contrib(integral_abb)
implicit none
double precision, intent(out) :: integral_abb
double precision :: integral
integer :: i,j,k
integral_abb = 0.d0
do i = 1, elec_alpha_num
do j = 1, elec_beta_num
do k = 1, elec_beta_num
call contrib_3e_diag_soo(i,j,k,integral)
integral_abb += integral
enddo
enddo
enddo
integral_abb *= 0.5d0
end
subroutine give_abb_contrib_bis(integral_abb)
implicit none
double precision, intent(out) :: integral_abb
double precision :: integral
integer :: i,j,k
integral_abb = 0.d0
do i = 1, elec_alpha_num
do j = 1, elec_beta_num
do k = j+1, elec_beta_num
call contrib_3e_diag_soo(i,j,k,integral)
integral_abb += integral
enddo
enddo
enddo
end
subroutine give_bbb_contrib_bis(integral_bbb)
implicit none
double precision, intent(out) :: integral_bbb
double precision :: integral
integer :: i,j,k
integral_bbb = 0.d0
do i = 1, elec_beta_num
do j = i+1, elec_beta_num
do k = j+1, elec_beta_num
call contrib_3e_diag_sss(i,j,k,integral)
integral_bbb += integral
enddo
enddo
enddo
end
subroutine give_bbb_contrib(integral_bbb)
implicit none
double precision, intent(out) :: integral_bbb
double precision :: integral
integer :: i,j,k
integral_bbb = 0.d0
do i = 1, elec_beta_num
do j = 1, elec_beta_num
do k = 1, elec_beta_num
call contrib_3e_diag_sss(i,j,k,integral)
integral_bbb += integral
enddo
enddo
enddo
integral_bbb *= 1.d0/6.d0
end