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added exchange integrals

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eginer 2025-03-12 11:25:27 +01:00
parent a6091ef989
commit 52fdf18e74
3 changed files with 111 additions and 3 deletions
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19
plugins/local/extra_basis_int/extra_basis_int.irp.f
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@ -14,7 +14,8 @@ program extra_basis_int
! call print_v_ne_extra_basis
! call print_v_ne_basis
! call test_v_ne_a_extra_basis
call print_v_ee_mixed_direct
! call print_v_ee_mixed_direct
call print_v_ee_mixed_exchange
end
@ -216,3 +217,19 @@ subroutine print_v_ee_mixed_direct
enddo
end
subroutine print_v_ee_mixed_exchange
implicit none
integer :: i,j,k,l
double precision :: ao_two_e_integral_mixed_exchange
do i = 1, ao_num
do j = 1, ao_extra_num
do k = 1, ao_num
do l = 1, ao_extra_num
write(34,*)ao_two_e_integral_mixed_exchange(i, j, k, l)
enddo
enddo
enddo
enddo
end

19
plugins/local/extra_basis_int/ref_extra_basis.irp.f
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@ -7,7 +7,8 @@ program pouet
! call ref_pot_ne_mixed
! call ref_pot_ne
! call ref_pot_ne_extra_mixed
call ref_v_ee_mixed_direct
! call ref_v_ee_mixed_direct
call ref_v_ee_mixed_exchange
end
@ -130,3 +131,19 @@ subroutine ref_v_ee_mixed_direct
enddo
end
subroutine ref_v_ee_mixed_exchange
implicit none
integer :: i,j,k,l
double precision :: ao_two_e_integral
do i = 1, 15
do j = 16, ao_num
do k = 1, 15
do l = 16, ao_num
write(33,*)ao_two_e_integral(i, j, k, l)
enddo
enddo
enddo
enddo
end

76
plugins/local/extra_basis_int/two_e_int.irp.f
View File

@ -3,8 +3,9 @@ double precision function ao_two_e_integral_mixed_direct(i, j, k, l)
BEGIN_DOC
! integral of the AO basis <ik|jl> or (ij|kl)
! i(r1) j(r1) 1/r12 k(r2) l(r2)
! A A B B
!
! where i,j belong to the REGULAR AO basis and k,l to the EXTRA basis
! where i,j belong to the REGULAR AO basis (system A) and k,l to the EXTRA basis (system B)
END_DOC
implicit none
@ -69,3 +70,76 @@ double precision function ao_two_e_integral_mixed_direct(i, j, k, l)
enddo ! p
end
double precision function ao_two_e_integral_mixed_exchange(i, j, k, l)
BEGIN_DOC
! integral of the AO basis <ik|jl> or (ij|kl)
! i(r1) j(r1) 1/r12 k(r2) l(r2)
! A B A B
!
! where i,k belong to the REGULAR AO basis (system A) and j,l to the EXTRA basis (system B)
END_DOC
implicit none
include 'utils/constants.include.F'
integer, intent(in) :: i, j, k, l
integer :: p, q, r, s
integer :: num_i,num_j,num_k,num_l,dim1,I_power(3),J_power(3),K_power(3),L_power(3)
integer :: iorder_p(3), iorder_q(3)
double precision :: I_center(3), J_center(3), K_center(3), L_center(3)
double precision :: integral
double precision :: P_new(0:max_dim,3),P_center(3),fact_p,pp
double precision :: Q_new(0:max_dim,3),Q_center(3),fact_q,qq
double precision :: general_primitive_integral
dim1 = n_pt_max_integrals
num_i = ao_nucl(i)
num_j = ao_extra_nucl(j)
num_k = ao_nucl(k)
num_l = ao_extra_nucl(l)
ao_two_e_integral_mixed_exchange = 0.d0
do p = 1, 3
I_power(p) = ao_power(i,p)
J_power(p) = ao_extra_power(j,p)
K_power(p) = ao_power(k,p)
L_power(p) = ao_extra_power(l,p)
I_center(p) = nucl_coord(num_i,p)
J_center(p) = extra_nucl_coord(num_j,p)
K_center(p) = nucl_coord(num_k,p)
L_center(p) = extra_nucl_coord(num_l,p)
enddo
double precision :: coef1, coef2, coef3, coef4
double precision :: p_inv,q_inv
do p = 1, ao_prim_num(i)
coef1 = ao_coef_normalized_ordered_transp(p,i)
do q = 1, ao_extra_prim_num(j)
coef2 = coef1*ao_extra_coef_normalized_ordered_transp(q,j)
call give_explicit_poly_and_gaussian(P_new,P_center,pp,fact_p,iorder_p,&
ao_expo_ordered_transp(p,i),ao_extra_expo_ordered_transp(q,j), &
I_power,J_power,I_center,J_center,dim1)
p_inv = 1.d0/pp
do r = 1, ao_prim_num(k)
coef3 = coef2*ao_coef_normalized_ordered_transp(r,k)
do s = 1, ao_extra_prim_num(l)
coef4 = coef3*ao_extra_coef_normalized_ordered_transp(s,l)
call give_explicit_poly_and_gaussian(Q_new,Q_center,qq,fact_q,iorder_q,&
ao_expo_ordered_transp(r,k),ao_extra_expo_ordered_transp(s,l), &
K_power,L_power,K_center,L_center,dim1)
q_inv = 1.d0/qq
integral = general_primitive_integral(dim1, &
P_new,P_center,fact_p,pp,p_inv,iorder_p, &
Q_new,Q_center,fact_q,qq,q_inv,iorder_q)
ao_two_e_integral_mixed_exchange = ao_two_e_integral_mixed_exchange + coef4 * integral
enddo ! s
enddo ! r
enddo ! q
enddo ! p
end