2019-01-25 11:39:31 +01:00
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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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2020-03-30 16:00:50 +02:00
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!
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2019-01-25 11:39:31 +01:00
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! Taking the expectation value does not provide any energy, but
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2020-03-30 16:00:50 +02:00
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!
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2019-01-25 11:39:31 +01:00
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! effective_one_e_potential(i,j) is the potential coupling DFT and WFT part to
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2020-03-30 16:00:50 +02:00
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!
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2019-01-25 11:39:31 +01:00
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! be used in any WFT calculation.
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!
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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, 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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BEGIN_DOC
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! ao_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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END_DOC
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integer :: istate
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do istate = 1, N_states
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call mo_to_ao_no_overlap(effective_one_e_potential(1,1,istate),size(effective_one_e_potential,1),ao_effective_one_e_potential(1,1,istate),size(ao_effective_one_e_potential,1))
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call mo_to_ao_no_overlap(effective_one_e_potential_without_kin(1,1,istate),size(effective_one_e_potential_without_kin,1),ao_effective_one_e_potential_without_kin(1,1,istate),size(ao_effective_one_e_potential_without_kin,1))
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enddo
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END_PROVIDER
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