9
1
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-09 13:13:29 +01:00
qp2/src/tc_bi_ortho/tc_hmat.irp.f

51 lines
1.4 KiB
Fortran
Raw Normal View History

2023-02-07 17:07:49 +01:00
BEGIN_PROVIDER [double precision, htilde_matrix_elmt_bi_ortho, (N_det,N_det)]
BEGIN_DOC
! htilde_matrix_elmt_bi_ortho(j,i) = <J| H^tilde |I>
!
! WARNING !!!!!!!!! IT IS NOT HERMITIAN !!!!!!!!!
END_DOC
implicit none
integer :: i, j
double precision :: hmono,htwoe,hthree,htot
PROVIDE N_int
2023-04-01 22:05:34 +02:00
i = 1
j = 1
call htilde_mu_mat_bi_ortho(psi_det(1,1,j), psi_det(1,1,i), N_int, hmono, htwoe, hthree, htot)
2023-02-07 17:07:49 +01:00
!$OMP PARALLEL DO SCHEDULE(GUIDED) DEFAULT(NONE) PRIVATE(i,j,hmono, htwoe, hthree, htot) &
!$OMP SHARED (N_det, psi_det, N_int,htilde_matrix_elmt_bi_ortho)
do i = 1, N_det
do j = 1, N_det
! < J | Htilde | I >
call htilde_mu_mat_bi_ortho(psi_det(1,1,j), psi_det(1,1,i), N_int, hmono, htwoe, hthree, htot)
!print *, ' hmono = ', hmono
!print *, ' htwoe = ', htwoe
!print *, ' hthree = ', hthree
htilde_matrix_elmt_bi_ortho(j,i) = htot
enddo
enddo
!$OMP END PARALLEL DO
! print*,'htilde_matrix_elmt_bi_ortho = '
! do i = 1, min(100,N_det)
! write(*,'(100(F16.10,X))')htilde_matrix_elmt_bi_ortho(1:min(100,N_det),i)
! enddo
END_PROVIDER
BEGIN_PROVIDER [double precision, htilde_matrix_elmt_bi_ortho_tranp, (N_det,N_det)]
implicit none
integer ::i,j
do i = 1, N_det
do j = 1, N_det
htilde_matrix_elmt_bi_ortho_tranp(j,i) = htilde_matrix_elmt_bi_ortho(i,j)
enddo
enddo
END_PROVIDER