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100 lines
2.6 KiB
Fortran
100 lines
2.6 KiB
Fortran
BEGIN_PROVIDER [ double precision, H_matrix_all_dets,(N_det,N_det) ]
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use bitmasks
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implicit none
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BEGIN_DOC
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! |H| matrix on the basis of the Slater determinants defined by psi_det
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END_DOC
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integer :: i,j,k
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double precision :: hij
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integer :: degree(N_det),idx(0:N_det)
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call i_H_j(psi_det(1,1,1),psi_det(1,1,1),N_int,hij)
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!$OMP PARALLEL DO SCHEDULE(GUIDED) DEFAULT(NONE) PRIVATE(i,j,hij,degree,idx,k) &
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!$OMP SHARED (N_det, psi_det, N_int,H_matrix_all_dets)
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do i =1,N_det
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do j = i, N_det
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call i_H_j(psi_det(1,1,i),psi_det(1,1,j),N_int,hij)
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H_matrix_all_dets(i,j) = hij
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H_matrix_all_dets(j,i) = hij
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enddo
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enddo
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!$OMP END PARALLEL DO
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, S2_matrix_all_dets,(N_det,N_det) ]
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use bitmasks
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implicit none
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BEGIN_DOC
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! |S^2| matrix on the basis of the Slater determinants defined by psi_det
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END_DOC
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integer :: i,j,k
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double precision :: sij
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integer :: degree(N_det),idx(0:N_det)
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call get_s2(psi_det(1,1,1),psi_det(1,1,1),N_int,sij)
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!$OMP PARALLEL DO SCHEDULE(GUIDED) DEFAULT(NONE) PRIVATE(i,j,sij,degree,idx,k) &
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!$OMP SHARED (N_det, psi_det, N_int,S2_matrix_all_dets)
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do i =1,N_det
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do j = i, N_det
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call get_s2(psi_det(1,1,i),psi_det(1,1,j),N_int,sij)
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S2_matrix_all_dets(i,j) = sij
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S2_matrix_all_dets(j,i) = sij
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enddo
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enddo
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!$OMP END PARALLEL DO
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END_PROVIDER
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subroutine print_energy_components()
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implicit none
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BEGIN_DOC
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! Prints the different components of the energy.
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END_DOC
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integer, save :: ifirst = 0
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double precision :: Vee, Ven, Vnn, Vecp, T, f
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integer :: i,j,k
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Vnn = nuclear_repulsion
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print *, 'Energy components'
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print *, '================='
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print *, ''
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do k=1,N_states
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Ven = 0.d0
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Vecp = 0.d0
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T = 0.d0
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do j=1,mo_num
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do i=1,mo_num
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f = one_e_dm_mo_alpha(i,j,k) + one_e_dm_mo_beta(i,j,k)
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Ven = Ven + f * mo_integrals_n_e(i,j)
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Vecp = Vecp + f * mo_pseudo_integrals(i,j)
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T = T + f * mo_kinetic_integrals(i,j)
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enddo
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enddo
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Vee = psi_energy(k) - Ven - Vecp - T
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if (ifirst == 0) then
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ifirst = 1
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print *, 'Vnn : Nucleus-Nucleus potential energy'
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print *, 'Ven : Electron-Nucleus potential energy'
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print *, 'Vee : Electron-Electron potential energy'
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print *, 'Vecp : Potential energy of the pseudo-potentials'
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print *, 'T : Electronic kinetic energy'
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print *, ''
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endif
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print *, 'State ', k
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print *, '---------'
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print *, ''
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print *, 'Vnn = ', Vnn
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print *, 'Ven = ', Ven
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print *, 'Vee = ', Vee
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print *, 'Vecp = ', Vecp
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print *, 'T = ', T
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print *, ''
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enddo
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print *, ''
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end
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