67 lines
2.0 KiB
Fortran
67 lines
2.0 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)
|
|
print*,'Providing the H_matrix_all_dets ...'
|
|
!$OMP PARALLEL DO SCHEDULE(GUIDED) DEFAULT(NONE) PRIVATE(i,j,hij,degree,idx,k) &
|
|
!$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
|
|
!$OMP END PARALLEL DO
|
|
print*,'H_matrix_all_dets done '
|
|
END_PROVIDER
|
|
|
|
BEGIN_PROVIDER [ double precision, H_matrix_diag_all_dets,(N_det) ]
|
|
use bitmasks
|
|
implicit none
|
|
BEGIN_DOC
|
|
! |H| matrix on the basis of the Slater determinants defined by psi_det
|
|
END_DOC
|
|
integer :: i
|
|
double precision :: hij
|
|
integer :: degree(N_det)
|
|
call i_H_j(psi_det(1,1,1),psi_det(1,1,1),N_int,hij)
|
|
!$OMP PARALLEL DO SCHEDULE(GUIDED) DEFAULT(NONE) PRIVATE(i,hij,degree) &
|
|
!$OMP SHARED (N_det, psi_det, N_int,H_matrix_diag_all_dets)
|
|
do i =1,N_det
|
|
call i_H_j(psi_det(1,1,i),psi_det(1,1,i),N_int,hij)
|
|
H_matrix_diag_all_dets(i) = hij
|
|
enddo
|
|
!$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
|
|
|