! ---
program print_he_tc_energy
implicit none
call print_overlap()
call print_energy1()
end
! ---
subroutine print_overlap()
implicit none
integer :: i, j, k, l
double precision :: S_ij
print *, ' ao_overlap:'
do i = 1, ao_num
do j = 1, ao_num
print *, j, i, ao_overlap(j,i)
enddo
enddo
print *, ' mo_overlap:'
do i = 1, mo_num
do j = 1, mo_num
S_ij = 0.d0
do k = 1, ao_num
do l = 1, ao_num
S_ij += mo_l_coef(k,i) * ao_overlap(k,l) * mo_r_coef(l,j)
enddo
enddo
print *, i, j, S_ij
enddo
enddo
end subroutine print_overlap
! ---
subroutine print_energy1()
implicit none
integer :: i, j, k, l
double precision :: e, n, e_tmp, n_tmp, e_ns
double precision, external :: ao_two_e_integral
e = 0.d0
n = 0.d0
! --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- ---
! < phi_1 phi_1 | h1 | phi_1 phi_1 >
e_tmp = 0.d0
n_tmp = 0.d0
do i = 1, ao_num
do j = 1, ao_num
e_tmp += mo_l_coef(i,1) * ao_one_e_integrals(i,j) * mo_r_coef(j,1)
n_tmp += mo_l_coef(i,1) * ao_overlap(i,j) * mo_r_coef(j,1)
enddo
enddo
e += e_tmp * n_tmp
! ---
! < phi_1 phi_1 | h2 | phi_1 phi_1 >
e_tmp = 0.d0
n_tmp = 0.d0
do i = 1, ao_num
do j = 1, ao_num
n_tmp += mo_l_coef(i,1) * ao_overlap(i,j) * mo_r_coef(j,1)
e_tmp += mo_l_coef(i,1) * ao_one_e_integrals(i,j) * mo_r_coef(j,1)
enddo
enddo
e += e_tmp * n_tmp
! ---
! --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- ---
! ---
e_ns = 0.d0
do i = 1, ao_num
do j = 1, ao_num
do k = 1, ao_num
do l = 1, ao_num
! ao_two_e_tc_tot(i,j,k,l) =
e += mo_l_coef(i,1) * mo_l_coef(k,1) * ao_two_e_tc_tot(i,j,k,l) * mo_r_coef(j,1) * mo_r_coef(l,1)
e_ns += mo_l_coef(i,1) * mo_l_coef(k,1) * ao_non_hermit_term_chemist(i,j,k,l) * mo_r_coef(j,1) * mo_r_coef(l,1)
enddo
enddo
enddo
enddo
! ---
! --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- ---
! ---
! < phi_1 phi_1 | phi_1 phi_1 >
e_tmp = 0.d0
n_tmp = 0.d0
do i = 1, ao_num
do j = 1, ao_num
e_tmp += mo_l_coef(i,1) * ao_overlap(i,j) * mo_r_coef(j,1)
n_tmp += mo_l_coef(i,1) * ao_overlap(i,j) * mo_r_coef(j,1)
enddo
enddo
n += e_tmp * n_tmp
! ---
! --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- ---
e = e / n
e_ns = e_ns / n
print *, ' tc energy = ', e
print *, ' non-sym energy = ', e_ns
end subroutine print_energy1
! ---