mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-26 05:13:30 +01:00
95 lines
3.8 KiB
Fortran
95 lines
3.8 KiB
Fortran
BEGIN_PROVIDER [double precision, effective_one_e_potential, (mo_num, mo_num,N_states)]
|
|
&BEGIN_PROVIDER [double precision, effective_one_e_potential_without_kin, (mo_num, mo_num,N_states)]
|
|
implicit none
|
|
integer :: i,j,istate
|
|
effective_one_e_potential = 0.d0
|
|
BEGIN_DOC
|
|
! Effective_one_e_potential(i,j) = $\rangle i_{MO}| v_{H}^{sr} |j_{MO}\rangle + \rangle i_{MO}| h_{core} |j_{MO}\rangle + \rangle i_{MO}|v_{xc} |j_{MO}\rangle$
|
|
!
|
|
! on the |MO| basis
|
|
!
|
|
! Taking the expectation value does not provide any energy, but
|
|
!
|
|
! effective_one_e_potential(i,j) is the potential coupling DFT and WFT parts
|
|
!
|
|
! and it is used in any RS-DFT based calculations
|
|
END_DOC
|
|
do istate = 1, N_states
|
|
do j = 1, mo_num
|
|
do i = 1, mo_num
|
|
|
|
effective_one_e_potential(i,j,istate) = short_range_Hartree_operator(i,j,istate) + mo_integrals_n_e(i,j) + mo_kinetic_integrals(i,j) &
|
|
+ 0.5d0 * (potential_x_alpha_mo(i,j,istate) + potential_c_alpha_mo(i,j,istate) &
|
|
+ potential_x_beta_mo(i,j,istate) + potential_c_beta_mo(i,j,istate) )
|
|
|
|
effective_one_e_potential_without_kin(i,j,istate) = short_range_Hartree_operator(i,j,istate) + mo_integrals_n_e(i,j) &
|
|
+ 0.5d0 * (potential_x_alpha_mo(i,j,istate) + potential_c_alpha_mo(i,j,istate) &
|
|
+ potential_x_beta_mo(i,j,istate) + potential_c_beta_mo(i,j,istate) )
|
|
enddo
|
|
enddo
|
|
enddo
|
|
END_PROVIDER
|
|
|
|
|
|
BEGIN_PROVIDER [double precision, effective_one_e_potential_sa, (mo_num, mo_num)]
|
|
&BEGIN_PROVIDER [double precision, effective_one_e_potential_without_kin_sa, (mo_num, mo_num)]
|
|
implicit none
|
|
BEGIN_DOC
|
|
! State-averaged potential in MO basis
|
|
END_DOC
|
|
|
|
integer :: istate
|
|
|
|
effective_one_e_potential_sa(:,:) = 0.d0
|
|
effective_one_e_potential_without_kin_sa(:,:) = 0.d0
|
|
do istate = 1, N_states
|
|
effective_one_e_potential_sa(:,:) += effective_one_e_potential(:,:,istate) * state_average_weight(istate)
|
|
effective_one_e_potential_without_kin_sa(:,:) += effective_one_e_potential_without_kin(:,:,istate) * state_average_weight(istate)
|
|
enddo
|
|
|
|
END_PROVIDER
|
|
|
|
|
|
BEGIN_PROVIDER [double precision, ao_effective_one_e_potential, (ao_num, ao_num,N_states)]
|
|
&BEGIN_PROVIDER [double precision, ao_effective_one_e_potential_without_kin, (ao_num, ao_num,N_states)]
|
|
implicit none
|
|
integer :: i,j,istate
|
|
ao_effective_one_e_potential = 0.d0
|
|
ao_effective_one_e_potential_without_kin = 0.d0
|
|
BEGIN_DOC
|
|
! Effective_one_e_potential(i,j) = $\rangle i_{AO}| v_{H}^{sr} |j_{AO}\rangle + \rangle i_{AO}| h_{core} |j_{AO}\rangle + \rangle i_{AO}|v_{xc} |j_{AO}\rangle$
|
|
!
|
|
! on the |MO| basis
|
|
!
|
|
! Taking the expectation value does not provide any energy, but
|
|
!
|
|
! ao_effective_one_e_potential(i,j) is the potential coupling DFT and WFT parts
|
|
!
|
|
! and it is used in any RS-DFT based calculations
|
|
END_DOC
|
|
do istate = 1, N_states
|
|
call mo_to_ao(effective_one_e_potential(1,1,istate),mo_num,ao_effective_one_e_potential(1,1,istate),ao_num)
|
|
call mo_to_ao(effective_one_e_potential_without_kin(1,1,istate),mo_num,ao_effective_one_e_potential_without_kin(1,1,istate),ao_num)
|
|
enddo
|
|
END_PROVIDER
|
|
|
|
|
|
BEGIN_PROVIDER [double precision, ao_effective_one_e_potential_sa, (ao_num, ao_num)]
|
|
&BEGIN_PROVIDER [double precision, ao_effective_one_e_potential_without_kin_sa, (ao_num, ao_num)]
|
|
implicit none
|
|
BEGIN_DOC
|
|
! State-averaged potential in AO basis
|
|
END_DOC
|
|
|
|
integer :: istate
|
|
|
|
ao_effective_one_e_potential_sa(:,:) = 0.d0
|
|
ao_effective_one_e_potential_without_kin_sa(:,:) = 0.d0
|
|
do istate = 1, N_states
|
|
ao_effective_one_e_potential_sa(:,:) += ao_effective_one_e_potential(:,:,istate) * state_average_weight(istate)
|
|
ao_effective_one_e_potential_without_kin_sa(:,:) += ao_effective_one_e_potential_without_kin(:,:,istate) * state_average_weight(istate)
|
|
enddo
|
|
|
|
END_PROVIDER
|
|
|