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