2019-01-25 11:39:31 +01:00
|
|
|
BEGIN_PROVIDER [double precision, core_energy]
|
|
|
|
implicit none
|
|
|
|
BEGIN_DOC
|
|
|
|
! energy from the core : contains all core-core contributions
|
|
|
|
END_DOC
|
|
|
|
integer :: i,j,k,l
|
|
|
|
core_energy = 0.d0
|
|
|
|
do i = 1, n_core_orb
|
|
|
|
j = list_core(i)
|
|
|
|
core_energy += 2.d0 * mo_one_e_integrals(j,j) + mo_two_e_integrals_jj(j,j)
|
|
|
|
do k = i+1, n_core_orb
|
|
|
|
l = list_core(k)
|
|
|
|
core_energy += 2.d0 * (2.d0 * mo_two_e_integrals_jj(j,l) - mo_two_e_integrals_jj_exchange(j,l))
|
|
|
|
enddo
|
|
|
|
enddo
|
|
|
|
core_energy += nuclear_repulsion
|
|
|
|
|
|
|
|
END_PROVIDER
|
|
|
|
|
|
|
|
BEGIN_PROVIDER [double precision, core_fock_operator, (mo_num,mo_num)]
|
|
|
|
implicit none
|
|
|
|
integer :: i,j,k,l,m,n
|
|
|
|
double precision :: get_two_e_integral
|
|
|
|
BEGIN_DOC
|
|
|
|
! this is the contribution to the Fock operator from the core electrons
|
|
|
|
END_DOC
|
|
|
|
core_fock_operator = 0.d0
|
|
|
|
do i = 1, n_act_orb
|
|
|
|
j = list_act(i)
|
|
|
|
do k = 1, n_act_orb
|
|
|
|
l = list_act(k)
|
|
|
|
do m = 1, n_core_orb
|
|
|
|
n = list_core(m)
|
|
|
|
core_fock_operator(j,l) += 2.d0 * get_two_e_integral(j,n,l,n,mo_integrals_map) - get_two_e_integral(j,n,n,l,mo_integrals_map)
|
|
|
|
enddo
|
|
|
|
enddo
|
|
|
|
enddo
|
|
|
|
END_PROVIDER
|
2021-02-09 12:16:20 +01:00
|
|
|
|
|
|
|
BEGIN_PROVIDER [ double precision, h_core_ri, (mo_num, mo_num) ]
|
|
|
|
implicit none
|
|
|
|
BEGIN_DOC
|
|
|
|
! Core Hamiltonian with 3-index exchange integrals:
|
|
|
|
!
|
|
|
|
! $\tilde{h}{pq} = h_{pq} - \frac{1}{2}\sum_{k} g(pk,kq)$
|
|
|
|
END_DOC
|
|
|
|
|
|
|
|
integer :: i,j, k
|
|
|
|
|
|
|
|
do j=1,mo_num
|
|
|
|
do i=1,mo_num
|
|
|
|
h_core_ri(i,j) = mo_one_e_integrals(i,j)
|
|
|
|
enddo
|
|
|
|
do k=1,mo_num
|
|
|
|
do i=1,mo_num
|
2021-02-10 23:12:04 +01:00
|
|
|
h_core_ri(i,j) = h_core_ri(i,j) - 0.5 * big_array_exchange_integrals(k,i,j)
|
2021-02-09 12:16:20 +01:00
|
|
|
enddo
|
|
|
|
enddo
|
|
|
|
enddo
|
|
|
|
END_PROVIDER
|
|
|
|
|