mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-03 10:28:25 +01:00
141 lines
4.2 KiB
Fortran
141 lines
4.2 KiB
Fortran
|
|
BEGIN_PROVIDER [ double precision, three_e_diag_parrallel_spin_prov, (mo_num, mo_num, mo_num)]
|
|
|
|
BEGIN_DOC
|
|
!
|
|
! matrix element of the -L three-body operator ON A BI ORTHONORMAL BASIS
|
|
!
|
|
! three_e_diag_parrallel_spin_prov(m,j,i) = All combinations of the form <mji|-L|mji> for same spin matrix elements
|
|
!
|
|
! notice the -1 sign: in this way three_e_diag_parrallel_spin_prov can be directly used to compute Slater rules with a + sign
|
|
!
|
|
END_DOC
|
|
|
|
implicit none
|
|
integer :: i, j, m
|
|
double precision :: integral, wall1, wall0, three_e_diag_parrallel_spin
|
|
|
|
three_e_diag_parrallel_spin_prov = 0.d0
|
|
print *, ' Providing the three_e_diag_parrallel_spin_prov ...'
|
|
|
|
integral = three_e_diag_parrallel_spin(1,1,1) ! to provide all stuffs
|
|
call wall_time(wall0)
|
|
!$OMP PARALLEL &
|
|
!$OMP DEFAULT (NONE) &
|
|
!$OMP PRIVATE (i,j,m,integral) &
|
|
!$OMP SHARED (mo_num,three_e_diag_parrallel_spin_prov)
|
|
!$OMP DO SCHEDULE (dynamic)
|
|
do i = 1, mo_num
|
|
do j = 1, mo_num
|
|
do m = j, mo_num
|
|
three_e_diag_parrallel_spin_prov(m,j,i) = three_e_diag_parrallel_spin(m,j,i)
|
|
enddo
|
|
enddo
|
|
enddo
|
|
!$OMP END DO
|
|
!$OMP END PARALLEL
|
|
|
|
do i = 1, mo_num
|
|
do j = 1, mo_num
|
|
do m = 1, j
|
|
three_e_diag_parrallel_spin_prov(m,j,i) = three_e_diag_parrallel_spin_prov(j,m,i)
|
|
enddo
|
|
enddo
|
|
enddo
|
|
|
|
call wall_time(wall1)
|
|
print *, ' wall time for three_e_diag_parrallel_spin_prov', wall1 - wall0
|
|
|
|
END_PROVIDER
|
|
|
|
BEGIN_PROVIDER [ double precision, three_e_single_parrallel_spin_prov, (mo_num, mo_num, mo_num, mo_num)]
|
|
|
|
BEGIN_DOC
|
|
!
|
|
! matrix element of the -L three-body operator FOR THE DIRECT TERMS OF SINGLE EXCITATIONS AND BI ORTHO MOs
|
|
!
|
|
! three_e_single_parrallel_spin_prov(m,j,k,i) = All combination of <mjk|-L|mji> for same spin matrix elements
|
|
!
|
|
! notice the -1 sign: in this way three_e_3_idx_direct_bi_ort can be directly used to compute Slater rules with a + sign
|
|
!
|
|
END_DOC
|
|
|
|
implicit none
|
|
integer :: i, j, k, m
|
|
double precision :: integral, wall1, wall0, three_e_single_parrallel_spin
|
|
|
|
three_e_single_parrallel_spin_prov = 0.d0
|
|
print *, ' Providing the three_e_single_parrallel_spin_prov ...'
|
|
|
|
integral = three_e_single_parrallel_spin(1,1,1,1)
|
|
call wall_time(wall0)
|
|
!$OMP PARALLEL &
|
|
!$OMP DEFAULT (NONE) &
|
|
!$OMP PRIVATE (i,j,k,m,integral) &
|
|
!$OMP SHARED (mo_num,three_e_single_parrallel_spin_prov)
|
|
!$OMP DO SCHEDULE (dynamic)
|
|
do i = 1, mo_num
|
|
do k = 1, mo_num
|
|
do j = 1, mo_num
|
|
do m = 1, mo_num
|
|
three_e_single_parrallel_spin_prov(m,j,k,i) = three_e_single_parrallel_spin(m,j,k,i)
|
|
enddo
|
|
enddo
|
|
enddo
|
|
enddo
|
|
!$OMP END DO
|
|
!$OMP END PARALLEL
|
|
|
|
call wall_time(wall1)
|
|
print *, ' wall time for three_e_single_parrallel_spin_prov', wall1 - wall0
|
|
|
|
END_PROVIDER
|
|
|
|
|
|
! ---
|
|
|
|
BEGIN_PROVIDER [ double precision, three_e_double_parrallel_spin_prov, (mo_num, mo_num, mo_num, mo_num, mo_num)]
|
|
|
|
BEGIN_DOC
|
|
!
|
|
! matrix element of the -L three-body operator FOR THE DIRECT TERMS OF DOUBLE EXCITATIONS AND BI ORTHO MOs
|
|
!
|
|
! three_e_double_parrallel_spin_prov(m,l,j,k,i) = <mlk|-L|mji> ::: notice that i is the RIGHT MO and k is the LEFT MO
|
|
!
|
|
! notice the -1 sign: in this way three_e_3_idx_direct_bi_ort can be directly used to compute Slater rules with a + sign
|
|
END_DOC
|
|
|
|
implicit none
|
|
integer :: i, j, k, m, l
|
|
double precision :: integral, wall1, wall0, three_e_double_parrallel_spin
|
|
|
|
three_e_double_parrallel_spin_prov = 0.d0
|
|
print *, ' Providing the three_e_double_parrallel_spin_prov ...'
|
|
call wall_time(wall0)
|
|
|
|
integral = three_e_double_parrallel_spin(1,1,1,1,1)
|
|
!$OMP PARALLEL &
|
|
!$OMP DEFAULT (NONE) &
|
|
!$OMP PRIVATE (i,j,k,m,l,integral) &
|
|
!$OMP SHARED (mo_num,three_e_double_parrallel_spin_prov)
|
|
!$OMP DO SCHEDULE (dynamic)
|
|
do i = 1, mo_num
|
|
do k = 1, mo_num
|
|
do j = 1, mo_num
|
|
do l = 1, mo_num
|
|
do m = 1, mo_num
|
|
three_e_double_parrallel_spin_prov(m,l,j,k,i) = three_e_double_parrallel_spin(m,l,j,k,i)
|
|
enddo
|
|
enddo
|
|
enddo
|
|
enddo
|
|
enddo
|
|
!$OMP END DO
|
|
!$OMP END PARALLEL
|
|
|
|
call wall_time(wall1)
|
|
print *, ' wall time for three_e_double_parrallel_spin_prov', wall1 - wall0
|
|
|
|
END_PROVIDER
|
|
|