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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-07-23 02:57:24 +02:00
qp2/src/determinants/utils.irp.f
2021-10-29 11:44:37 +02:00

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