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Merge branch 'toto' of github.com:eginer/quantum_package

This commit is contained in:
Anthony Scemama 2019-01-15 23:40:15 +01:00
parent a0dd0ff01d 0655723285
commit f80a63031b
2 changed files with 48 additions and 31 deletions
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48
src/dft_utils_one_e/effective_pot.irp.f Normal file
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@ -0,0 +1,48 @@
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 part to
! be used in any WFT calculation.
!
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, 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
BEGIN_DOC
! ao_effective_one_e_potential(i,j) = $\rangle i_{AO}| v_{H}^{sr} |j_{AO}\rangle + \rangle i_{AO}| h_{core} |j_{AO}\rangle + \rangle i_{AO}|v_{xc} |j_{AO}\rangle$
!
END_DOC
integer :: istate
do istate = 1, N_states
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))
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))
enddo
END_PROVIDER

31
src/dft_utils_one_e/sr_coulomb.irp.f
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@ -35,34 +35,3 @@
short_range_Hartree = short_range_Hartree * 0.5d0
print*, 'short_range_Hartree',short_range_Hartree
END_PROVIDER
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) = $\rangle i| v_{H}^{sr} |j\rangle + \rangle i| h_{core} |j\rangle + \rangle i|v_{xc} |j\rangle$
!
! Taking the expectation value does not provide any energy, but
! effective_one_e_potential(i,j) is the potential coupling DFT and WFT part to
! be used in any WFT calculation.
!
! shifted_effective_one_e_potential_without_kin = effective_one_e_potential_without_kin + shifting_constant on the diagonal
END_DOC
do istate = 1, N_states
do i = 1, mo_num
do j = 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