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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-10-04 07:05:58 +02:00
qp2/plugins/local/tc_bi_ortho/dressing_vectors_lr.irp.f

156 lines
3.9 KiB
Fortran

! ---
subroutine get_delta_bitc_right(psidet, psicoef, ndet, Nint, delta)
BEGIN_DOC
!
! delta(I) = < I_left | H_TC - H | Psi_right >
!
END_DOC
use bitmasks
implicit none
integer, intent(in) :: ndet, Nint
double precision, intent(in) :: psicoef(ndet)
integer(bit_kind), intent(in) :: psidet(Nint,2,ndet)
double precision, intent(out) :: delta(ndet)
integer :: i, j
double precision :: h_mono, h_twoe, h_tot
double precision :: htc_mono, htc_twoe, htc_three, htc_tot
double precision :: delta_mat
print *, ' get_delta_bitc_right ...'
i = 1
j = 1
call htilde_mu_mat_bi_ortho_slow(psidet(1,1,i), psidet(1,1,j), Nint, htc_mono, htc_twoe, htc_three, htc_tot)
call hmat_bi_ortho (psidet(1,1,i), psidet(1,1,j), Nint, h_mono, h_twoe, h_tot)
delta = 0.d0
!$OMP PARALLEL DO DEFAULT(NONE) SCHEDULE(dynamic,8) &
!$OMP SHARED(delta, ndet, psidet, psicoef, Nint) &
!$OMP PRIVATE(i, j, delta_mat, h_mono, h_twoe, h_tot, &
!$OMP htc_mono, htc_twoe, htc_three, htc_tot)
do i = 1, ndet
do j = 1, ndet
! < I |Htilde | J >
call htilde_mu_mat_bi_ortho_slow(psidet(1,1,i), psidet(1,1,j), Nint, htc_mono, htc_twoe, htc_three, htc_tot)
! < I |H | J >
call hmat_bi_ortho(psidet(1,1,i), psidet(1,1,j), Nint, h_mono, h_twoe, h_tot)
delta_mat = htc_tot - h_tot
delta(i) = delta(i) + psicoef(j) * delta_mat
enddo
enddo
!$OMP END PARALLEL DO
end subroutine get_delta_bitc_right
! ---
subroutine get_htc_bitc_right(psidet, psicoef, ndet, Nint, delta)
BEGIN_DOC
!
! delta(I) = < I_left | H_TC | Psi_right >
!
END_DOC
use bitmasks
implicit none
integer, intent(in) :: ndet, Nint
double precision, intent(in) :: psicoef(ndet)
integer(bit_kind), intent(in) :: psidet(Nint,2,ndet)
double precision, intent(out) :: delta(ndet)
integer :: i, j
double precision :: htc_mono, htc_twoe, htc_three, htc_tot
print *, ' get_htc_bitc_right ...'
i = 1
j = 1
call htilde_mu_mat_bi_ortho_slow(psidet(1,1,i), psidet(1,1,j), Nint, htc_mono, htc_twoe, htc_three, htc_tot)
delta = 0.d0
!$OMP PARALLEL DO DEFAULT(NONE) SCHEDULE(dynamic,8) &
!$OMP SHARED(delta, ndet, psidet, psicoef, Nint) &
!$OMP PRIVATE(i, j, htc_mono, htc_twoe, htc_three, htc_tot)
do i = 1, ndet
do j = 1, ndet
! < I |Htilde | J >
call htilde_mu_mat_bi_ortho_slow(psidet(1,1,i), psidet(1,1,j), Nint, htc_mono, htc_twoe, htc_three, htc_tot)
delta(i) = delta(i) + psicoef(j) * htc_tot
enddo
enddo
!$OMP END PARALLEL DO
end subroutine get_htc_bitc_right
! ---
subroutine get_h_bitc_right(psidet, psicoef, ndet, Nint, delta)
BEGIN_DOC
!
! delta(I) = < I_left | H | Psi_right >
!
END_DOC
use bitmasks
implicit none
integer, intent(in) :: ndet, Nint
double precision, intent(in) :: psicoef(ndet)
integer(bit_kind), intent(in) :: psidet(Nint,2,ndet)
double precision, intent(out) :: delta(ndet)
integer :: i, j
double precision :: h_mono, h_twoe, h_tot
print *, ' get_h_bitc_right ...'
i = 1
j = 1
call hmat_bi_ortho(psidet(1,1,i), psidet(1,1,j), Nint, h_mono, h_twoe, h_tot)
!double precision :: norm
!norm = 0.d0
!do i = 1, ndet
! norm += psicoef(i) * psicoef(i)
!enddo
!print*, ' norm = ', norm
call hmat_bi_ortho(psidet(1,1,i), psidet(1,1,j), Nint, h_mono, h_twoe, h_tot)
delta = 0.d0
! !$OMP PARALLEL DO DEFAULT(NONE) SCHEDULE(dynamic,8) &
! !$OMP SHARED(delta, ndet, psidet, psicoef, Nint) &
! !$OMP PRIVATE(i, j, h_mono, h_twoe, h_tot)
do i = 1, ndet
do j = 1, ndet
! < I |H | J >
call hmat_bi_ortho(psidet(1,1,i), psidet(1,1,j), Nint, h_mono, h_twoe, h_tot)
delta(i) = delta(i) + psicoef(j) * h_tot
enddo
enddo
! !$OMP END PARALLEL DO
end subroutine get_h_bitc_right
! ---