mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-03 10:28:25 +01:00
156 lines
3.9 KiB
Fortran
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
|
|
|
|
! ---
|
|
|