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added H_matrix_diag_all_dets

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Emmanuel Giner 2021-10-28 15:19:45 +02:00
parent fccd7e2d1a
commit b195699050
1 changed files with 19 additions and 0 deletions
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19
src/determinants/utils.irp.f
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@ -20,6 +20,25 @@ BEGIN_PROVIDER [ double precision, H_matrix_all_dets,(N_det,N_det) ]
!$OMP END PARALLEL DO !$OMP END PARALLEL DO
END_PROVIDER 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) ] BEGIN_PROVIDER [ double precision, S2_matrix_all_dets,(N_det,N_det) ]
use bitmasks use bitmasks