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complex core quantities

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This commit is contained in:
Kevin Gasperich 2020-02-06 11:59:03 -06:00
parent b1e14142c6
commit a64be70911
1 changed files with 33 additions and 0 deletions
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33
src/mo_two_e_ints/core_quantities.irp.f
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@ -5,6 +5,16 @@ BEGIN_PROVIDER [double precision, core_energy]
END_DOC END_DOC
integer :: i,j,k,l integer :: i,j,k,l
core_energy = 0.d0 core_energy = 0.d0
if (is_periodic) then
do i = 1, n_core_orb
j = list_core(i)
core_energy += 2.d0 * dble(mo_one_e_integrals_complex(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
else
do i = 1, n_core_orb do i = 1, n_core_orb
j = list_core(i) j = list_core(i)
core_energy += 2.d0 * mo_one_e_integrals(j,j) + mo_two_e_integrals_jj(j,j) core_energy += 2.d0 * mo_one_e_integrals(j,j) + mo_two_e_integrals_jj(j,j)
@ -13,6 +23,7 @@ BEGIN_PROVIDER [double precision, core_energy]
core_energy += 2.d0 * (2.d0 * mo_two_e_integrals_jj(j,l) - mo_two_e_integrals_jj_exchange(j,l)) core_energy += 2.d0 * (2.d0 * mo_two_e_integrals_jj(j,l) - mo_two_e_integrals_jj_exchange(j,l))
enddo enddo
enddo enddo
endif
core_energy += nuclear_repulsion core_energy += nuclear_repulsion
END_PROVIDER END_PROVIDER
@ -36,3 +47,25 @@ BEGIN_PROVIDER [double precision, core_fock_operator, (mo_num,mo_num)]
enddo enddo
enddo enddo
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [complex*16, core_fock_operator_complex, (mo_num,mo_num)]
implicit none
integer :: i,j,k,l,m,n
complex*16 :: get_two_e_integral_periodic
BEGIN_DOC
! this is the contribution to the Fock operator from the core electrons
END_DOC
core_fock_operator_complex = (0.d0,0.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_complex(j,l) += 2.d0 * &
get_two_e_integral_periodic(j,n,l,n,mo_integrals_map,mo_integrals_map_2) - &
get_two_e_integral_periodic(j,n,n,l,mo_integrals_map,mo_integrals_map_2)
enddo
enddo
enddo
END_PROVIDER