mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-08 06:23:37 +01:00
32 lines
1.3 KiB
Fortran
32 lines
1.3 KiB
Fortran
BEGIN_PROVIDER [double precision, psi_dft_energy_kinetic, (N_states) ]
|
|
&BEGIN_PROVIDER [double precision, psi_dft_energy_nuclear_elec, (N_states) ]
|
|
&BEGIN_PROVIDER [double precision, psi_dft_energy_h_core, (N_states) ]
|
|
implicit none
|
|
BEGIN_DOC
|
|
! kinetic, electron-nuclear and total h_core energy computed with the density matrix one_e_dm_mo_beta_for_dft+one_e_dm_mo_alpha_for_dft
|
|
END_DOC
|
|
integer :: i,j,istate
|
|
double precision :: accu
|
|
psi_dft_energy_kinetic = 0.d0
|
|
psi_dft_energy_nuclear_elec = 0.d0
|
|
do istate = 1, N_states
|
|
do i = 1, mo_num
|
|
do j = 1, mo_num
|
|
psi_dft_energy_kinetic(istate) += ( one_e_dm_mo_alpha_for_dft(j,i,istate)+one_e_dm_mo_beta_for_dft(j,i,istate)) * mo_kinetic_integrals(j,i)
|
|
psi_dft_energy_nuclear_elec(istate) += ( one_e_dm_mo_alpha_for_dft(j,i,istate)+one_e_dm_mo_beta_for_dft(j,i,istate)) * mo_integrals_n_e(j,i)
|
|
enddo
|
|
enddo
|
|
enddo
|
|
accu = 0.d0
|
|
do i = 1, N_states
|
|
do j = 1, mo_num
|
|
accu += one_e_dm_mo_alpha_for_dft(j,j,i) + one_e_dm_mo_beta_for_dft(j,j,i)
|
|
enddo
|
|
accu = (elec_alpha_num + elec_beta_num ) / accu
|
|
psi_dft_energy_kinetic(i) = psi_dft_energy_kinetic(i) * accu
|
|
psi_dft_energy_nuclear_elec(i) = psi_dft_energy_nuclear_elec(i) * accu
|
|
psi_dft_energy_h_core(i) = psi_dft_energy_nuclear_elec(i) + psi_dft_energy_kinetic(i)
|
|
enddo
|
|
|
|
END_PROVIDER
|