mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-09-01 16:53:50 +02:00
39 lines
1.1 KiB
Fortran
39 lines
1.1 KiB
Fortran
|
BEGIN_PROVIDER [double precision, core_energy_erf]
|
||
|
implicit none
|
||
|
BEGIN_DOC
|
||
|
! energy from the core : contains all core-core contributionswith the erf interaction
|
||
|
END_DOC
|
||
|
integer :: i,j,k,l
|
||
|
core_energy_erf = 0.d0
|
||
|
do i = 1, n_core_orb
|
||
|
j = list_core(i)
|
||
|
core_energy_erf += 2.d0 * mo_one_e_integrals(j,j) + mo_two_e_int_erf_jj(j,j)
|
||
|
do k = i+1, n_core_orb
|
||
|
l = list_core(k)
|
||
|
core_energy_erf += 2.d0 * (2.d0 * mo_two_e_int_erf_jj(j,l) - mo_two_e_int_erf_jj_exchange(j,l))
|
||
|
enddo
|
||
|
enddo
|
||
|
core_energy_erf += nuclear_repulsion
|
||
|
|
||
|
END_PROVIDER
|
||
|
|
||
|
BEGIN_PROVIDER [double precision, core_fock_operator_erf, (mo_num,mo_num)]
|
||
|
implicit none
|
||
|
integer :: i,j,k,l,m,n
|
||
|
double precision :: get_mo_two_e_integral_erf
|
||
|
BEGIN_DOC
|
||
|
! this is the contribution to the Fock operator from the core electrons with the erf interaction
|
||
|
END_DOC
|
||
|
core_fock_operator_erf = 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_erf(j,l) += 2.d0 * get_mo_two_e_integral_erf(j,n,l,n,mo_integrals_erf_map) - get_mo_two_e_integral_erf(j,n,n,l,mo_integrals_erf_map)
|
||
|
enddo
|
||
|
enddo
|
||
|
enddo
|
||
|
END_PROVIDER
|