mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-29 15:45:48 +01:00
143 lines
2.8 KiB
Fortran
143 lines
2.8 KiB
Fortran
|
|
||
|
|
! ---
|
||
|
|
|
||
|
|
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) = <k i| V^TC(r_12) |l j>
|
||
|
|
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
|
||
|
|
|
||
|
|
! ---
|
||
|
|
|
||
|
|
|