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qp2/src/mol_properties/print_e_components.irp.f

55 lines
1.3 KiB
Fortran

subroutine print_energy_components()
implicit none
BEGIN_DOC
! Prints the different components of the energy.
END_DOC
integer, save :: ifirst = 0
double precision :: Vee, Ven, Vnn, Vecp, T, f
integer :: i,j,k
Vnn = nuclear_repulsion
print *, 'Energy components'
print *, '================='
print *, ''
do k=1,N_states
Ven = 0.d0
Vecp = 0.d0
T = 0.d0
do j=1,mo_num
do i=1,mo_num
f = one_e_dm_mo_alpha(i,j,k) + one_e_dm_mo_beta(i,j,k)
Ven = Ven + f * mo_integrals_n_e(i,j)
Vecp = Vecp + f * mo_pseudo_integrals(i,j)
T = T + f * mo_kinetic_integrals(i,j)
enddo
enddo
Vee = psi_energy(k) - Ven - Vecp - T
if (ifirst == 0) then
ifirst = 1
print *, 'Vnn : Nucleus-Nucleus potential energy'
print *, 'Ven : Electron-Nucleus potential energy'
print *, 'Vee : Electron-Electron potential energy'
print *, 'Vecp : Potential energy of the pseudo-potentials'
print *, 'T : Electronic kinetic energy'
print *, ''
endif
print *, 'State ', k
print *, '---------'
print *, ''
print *, 'Vnn = ', Vnn
print *, 'Ven = ', Ven
print *, 'Vee = ', Vee
print *, 'Vecp = ', Vecp
print *, 'T = ', T
print *, ''
enddo
print *, ''
end