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qp2/src/determinants/psi_energy_mono_elec.irp.f
2020-08-07 11:47:51 +02:00

60 lines
1.7 KiB
Fortran

BEGIN_PROVIDER [ double precision, psi_energy_h_core, (N_states) ]
implicit none
integer :: i
integer :: j,k
double precision :: tmp(mo_num,mo_num),mono_ints(mo_num,mo_num)
BEGIN_DOC
! psi_energy_h_core = $\langle \Psi | h_{core} |\Psi \rangle$
!
! computed using the :c:data:`one_e_dm_mo_alpha` +
! :c:data:`one_e_dm_mo_beta` and :c:data:`mo_one_e_integrals`
END_DOC
psi_energy_h_core = 0.d0
do i = 1, N_states
do j = 1, mo_num
do k = 1, mo_num
psi_energy_h_core(i) += mo_one_e_integrals(k,j) * (one_e_dm_mo_alpha(k,j,i) + one_e_dm_mo_beta(k,j,i))
enddo
enddo
enddo
double precision :: accu
do i = 1, N_states
accu = 0.d0
do j = 1, mo_num
accu += one_e_dm_mo_alpha(j,j,i) + one_e_dm_mo_beta(j,j,i)
enddo
accu = (elec_alpha_num + elec_beta_num ) / accu
psi_energy_h_core(i) = psi_energy_h_core(i) * accu
enddo
END_PROVIDER
BEGIN_PROVIDER [ double precision, v_ne_psi_energy, (N_states) ]
implicit none
integer :: i
integer :: j,k
double precision :: tmp(mo_num,mo_num),mono_ints(mo_num,mo_num)
BEGIN_DOC
! v_ne_psi_energy = $\langle \Psi | v_ne |\Psi \rangle$
!
! computed using the :c:data:`one_e_dm_mo_alpha` +
! :c:data:`one_e_dm_mo_beta` and :c:data:`mo_one_e_integrals`
END_DOC
v_ne_psi_energy = 0.d0
do i = 1, N_states
do j = 1, mo_num
do k = 1, mo_num
v_ne_psi_energy(i) += mo_integrals_n_e(k,j) * (one_e_dm_mo_alpha(k,j,i) + one_e_dm_mo_beta(k,j,i))
enddo
enddo
enddo
double precision :: accu
do i = 1, N_states
accu = 0.d0
do j = 1, mo_num
accu += one_e_dm_mo_alpha(j,j,i) + one_e_dm_mo_beta(j,j,i)
enddo
accu = (elec_alpha_num + elec_beta_num ) / accu
v_ne_psi_energy(i) = v_ne_psi_energy(i) * accu
enddo
END_PROVIDER