mirror of
https://github.com/QuantumPackage/qp2.git
synced 2025-04-19 06:50:10 +02:00
100 lines
2.6 KiB
Fortran
100 lines
2.6 KiB
Fortran
BEGIN_PROVIDER [ double precision, H_matrix_all_dets,(N_det,N_det) ]
|
|
use bitmasks
|
|
implicit none
|
|
BEGIN_DOC
|
|
! |H| matrix on the basis of the Slater determinants defined by psi_det
|
|
END_DOC
|
|
integer :: i,j,k
|
|
double precision :: hij
|
|
integer :: degree(N_det),idx(0:N_det)
|
|
call i_H_j(psi_det(1,1,1),psi_det(1,1,1),N_int,hij)
|
|
!$OMP PARALLEL DO SCHEDULE(GUIDED) DEFAULT(NONE) PRIVATE(i,j,hij,degree,idx,k) &
|
|
!$OMP SHARED (N_det, psi_det, N_int,H_matrix_all_dets)
|
|
do i =1,N_det
|
|
do j = i, N_det
|
|
call i_H_j(psi_det(1,1,i),psi_det(1,1,j),N_int,hij)
|
|
H_matrix_all_dets(i,j) = hij
|
|
H_matrix_all_dets(j,i) = hij
|
|
enddo
|
|
enddo
|
|
!$OMP END PARALLEL DO
|
|
END_PROVIDER
|
|
|
|
|
|
BEGIN_PROVIDER [ double precision, S2_matrix_all_dets,(N_det,N_det) ]
|
|
use bitmasks
|
|
implicit none
|
|
BEGIN_DOC
|
|
! |S^2| matrix on the basis of the Slater determinants defined by psi_det
|
|
END_DOC
|
|
integer :: i,j,k
|
|
double precision :: sij
|
|
integer :: degree(N_det),idx(0:N_det)
|
|
call get_s2(psi_det(1,1,1),psi_det(1,1,1),N_int,sij)
|
|
!$OMP PARALLEL DO SCHEDULE(GUIDED) DEFAULT(NONE) PRIVATE(i,j,sij,degree,idx,k) &
|
|
!$OMP SHARED (N_det, psi_det, N_int,S2_matrix_all_dets)
|
|
do i =1,N_det
|
|
do j = i, N_det
|
|
call get_s2(psi_det(1,1,i),psi_det(1,1,j),N_int,sij)
|
|
S2_matrix_all_dets(i,j) = sij
|
|
S2_matrix_all_dets(j,i) = sij
|
|
enddo
|
|
enddo
|
|
!$OMP END PARALLEL DO
|
|
END_PROVIDER
|
|
|
|
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
|