mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-10 21:53:29 +01:00
291 lines
8.5 KiB
Fortran
291 lines
8.5 KiB
Fortran
|
|
! ---
|
|
|
|
BEGIN_PROVIDER [ double precision, three_e_4_idx_direct_bi_ort_old, (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_4_idx_direct_bi_ort_old(m,j,k,i) = <mjk|-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
|
|
double precision :: integral, wall1, wall0
|
|
|
|
three_e_4_idx_direct_bi_ort_old = 0.d0
|
|
print *, ' Providing the three_e_4_idx_direct_bi_ort_old ...'
|
|
call wall_time(wall0)
|
|
|
|
provide mos_r_in_r_array_transp mos_l_in_r_array_transp
|
|
|
|
!$OMP PARALLEL &
|
|
!$OMP DEFAULT (NONE) &
|
|
!$OMP PRIVATE (i,j,k,m,integral) &
|
|
!$OMP SHARED (mo_num,three_e_4_idx_direct_bi_ort_old)
|
|
!$OMP DO SCHEDULE (dynamic) COLLAPSE(2)
|
|
do i = 1, mo_num
|
|
do k = 1, mo_num
|
|
do j = 1, mo_num
|
|
do m = 1, mo_num
|
|
call give_integrals_3_body_bi_ort(m, j, k, m, j, i, integral)
|
|
three_e_4_idx_direct_bi_ort_old(m,j,k,i) = -1.d0 * integral
|
|
enddo
|
|
enddo
|
|
enddo
|
|
enddo
|
|
!$OMP END DO
|
|
!$OMP END PARALLEL
|
|
|
|
call wall_time(wall1)
|
|
print *, ' wall time for three_e_4_idx_direct_bi_ort_old', wall1 - wall0
|
|
call print_memory_usage()
|
|
|
|
END_PROVIDER
|
|
|
|
! ---
|
|
|
|
BEGIN_PROVIDER [ double precision, three_e_4_idx_cycle_1_bi_ort_old, (mo_num, mo_num, mo_num, mo_num)]
|
|
|
|
BEGIN_DOC
|
|
!
|
|
! matrix element of the -L three-body operator FOR THE FIRST CYCLIC PERMUTATION TERMS OF SINGLE EXCITATIONS AND BI ORTHO MOs
|
|
!
|
|
! three_e_4_idx_cycle_1_bi_ort_old(m,j,k,i) = <mjk|-L|jim> ::: notice that i is the RIGHT MO and k is the LEFT MO
|
|
!
|
|
! notice the -1 sign: in this way three_e_3_idx_direct_bi_ort can be directly used to compute Slater rules with a + sign
|
|
!
|
|
END_DOC
|
|
|
|
implicit none
|
|
integer :: i, j, k, m
|
|
double precision :: integral, wall1, wall0
|
|
|
|
three_e_4_idx_cycle_1_bi_ort_old = 0.d0
|
|
print *, ' Providing the three_e_4_idx_cycle_1_bi_ort_old ...'
|
|
call wall_time(wall0)
|
|
|
|
provide mos_r_in_r_array_transp mos_l_in_r_array_transp
|
|
|
|
!$OMP PARALLEL &
|
|
!$OMP DEFAULT (NONE) &
|
|
!$OMP PRIVATE (i,j,k,m,integral) &
|
|
!$OMP SHARED (mo_num,three_e_4_idx_cycle_1_bi_ort_old)
|
|
!$OMP DO SCHEDULE (dynamic) COLLAPSE(2)
|
|
do i = 1, mo_num
|
|
do k = 1, mo_num
|
|
do j = 1, mo_num
|
|
do m = 1, mo_num
|
|
call give_integrals_3_body_bi_ort(m, j, k, j, i, m, integral)
|
|
three_e_4_idx_cycle_1_bi_ort_old(m,j,k,i) = -1.d0 * integral
|
|
enddo
|
|
enddo
|
|
enddo
|
|
enddo
|
|
!$OMP END DO
|
|
!$OMP END PARALLEL
|
|
|
|
call wall_time(wall1)
|
|
print *, ' wall time for three_e_4_idx_cycle_1_bi_ort_old', wall1 - wall0
|
|
call print_memory_usage()
|
|
|
|
END_PROVIDER
|
|
|
|
! --
|
|
|
|
BEGIN_PROVIDER [ double precision, three_e_4_idx_cycle_2_bi_ort_old, (mo_num, mo_num, mo_num, mo_num)]
|
|
|
|
BEGIN_DOC
|
|
!
|
|
! matrix element of the -L three-body operator FOR THE FIRST CYCLIC PERMUTATION TERMS OF SINGLE EXCITATIONS AND BI ORTHO MOs
|
|
!
|
|
! three_e_4_idx_cycle_2_bi_ort_old(m,j,k,i) = <mjk|-L|imj> ::: 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
|
|
double precision :: integral, wall1, wall0
|
|
|
|
three_e_4_idx_cycle_2_bi_ort_old = 0.d0
|
|
print *, ' Providing the three_e_4_idx_cycle_2_bi_ort_old ...'
|
|
call wall_time(wall0)
|
|
|
|
provide mos_r_in_r_array_transp mos_l_in_r_array_transp
|
|
|
|
!$OMP PARALLEL &
|
|
!$OMP DEFAULT (NONE) &
|
|
!$OMP PRIVATE (i,j,k,m,integral) &
|
|
!$OMP SHARED (mo_num,three_e_4_idx_cycle_2_bi_ort_old)
|
|
!$OMP DO SCHEDULE (dynamic) COLLAPSE(2)
|
|
do i = 1, mo_num
|
|
do k = 1, mo_num
|
|
do j = 1, mo_num
|
|
do m = 1, mo_num
|
|
call give_integrals_3_body_bi_ort(m, j, k, i, m, j, integral)
|
|
three_e_4_idx_cycle_2_bi_ort_old(m,j,k,i) = -1.d0 * integral
|
|
enddo
|
|
enddo
|
|
enddo
|
|
enddo
|
|
!$OMP END DO
|
|
!$OMP END PARALLEL
|
|
|
|
call wall_time(wall1)
|
|
print *, ' wall time for three_e_4_idx_cycle_2_bi_ort_old', wall1 - wall0
|
|
call print_memory_usage()
|
|
|
|
END_PROVIDER
|
|
|
|
! ---
|
|
|
|
BEGIN_PROVIDER [ double precision, three_e_4_idx_exch23_bi_ort_old, (mo_num, mo_num, mo_num, mo_num)]
|
|
|
|
BEGIN_DOC
|
|
!
|
|
! matrix element of the -L three-body operator FOR THE DIRECT TERMS OF SINGLE EXCITATIONS AND BI ORTHO MOs
|
|
!
|
|
! three_e_4_idx_exch23_bi_ort_old(m,j,k,i) = <mjk|-L|jmi> ::: notice that i is the RIGHT MO and k is the LEFT MO
|
|
!
|
|
! notice the -1 sign: in this way three_e_3_idx_direct_bi_ort can be directly used to compute Slater rules with a + sign
|
|
!
|
|
END_DOC
|
|
|
|
implicit none
|
|
integer :: i, j, k, m
|
|
double precision :: integral, wall1, wall0
|
|
|
|
three_e_4_idx_exch23_bi_ort_old = 0.d0
|
|
print *, ' Providing the three_e_4_idx_exch23_bi_ort_old ...'
|
|
call wall_time(wall0)
|
|
|
|
provide mos_r_in_r_array_transp mos_l_in_r_array_transp
|
|
|
|
!$OMP PARALLEL &
|
|
!$OMP DEFAULT (NONE) &
|
|
!$OMP PRIVATE (i,j,k,m,integral) &
|
|
!$OMP SHARED (mo_num,three_e_4_idx_exch23_bi_ort_old)
|
|
!$OMP DO SCHEDULE (dynamic) COLLAPSE(2)
|
|
do i = 1, mo_num
|
|
do k = 1, mo_num
|
|
do j = 1, mo_num
|
|
do m = 1, mo_num
|
|
call give_integrals_3_body_bi_ort(m, j, k, j, m, i, integral)
|
|
three_e_4_idx_exch23_bi_ort_old(m,j,k,i) = -1.d0 * integral
|
|
enddo
|
|
enddo
|
|
enddo
|
|
enddo
|
|
!$OMP END DO
|
|
!$OMP END PARALLEL
|
|
|
|
call wall_time(wall1)
|
|
print *, ' wall time for three_e_4_idx_exch23_bi_ort_old', wall1 - wall0
|
|
call print_memory_usage()
|
|
|
|
END_PROVIDER
|
|
|
|
! ---
|
|
|
|
BEGIN_PROVIDER [ double precision, three_e_4_idx_exch13_bi_ort_old, (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_4_idx_exch13_bi_ort_old(m,j,k,i) = <mjk|-L|ijm> ::: 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
|
|
double precision :: integral, wall1, wall0
|
|
|
|
three_e_4_idx_exch13_bi_ort_old = 0.d0
|
|
print *, ' Providing the three_e_4_idx_exch13_bi_ort_old ...'
|
|
call wall_time(wall0)
|
|
|
|
provide mos_r_in_r_array_transp mos_l_in_r_array_transp
|
|
|
|
!$OMP PARALLEL &
|
|
!$OMP DEFAULT (NONE) &
|
|
!$OMP PRIVATE (i,j,k,m,integral) &
|
|
!$OMP SHARED (mo_num,three_e_4_idx_exch13_bi_ort_old)
|
|
!$OMP DO SCHEDULE (dynamic) COLLAPSE(2)
|
|
do i = 1, mo_num
|
|
do k = 1, mo_num
|
|
do j = 1, mo_num
|
|
do m = 1, mo_num
|
|
call give_integrals_3_body_bi_ort(m, j, k, i, j, m, integral)
|
|
three_e_4_idx_exch13_bi_ort_old(m,j,k,i) = -1.d0 * integral
|
|
enddo
|
|
enddo
|
|
enddo
|
|
enddo
|
|
!$OMP END DO
|
|
!$OMP END PARALLEL
|
|
|
|
call wall_time(wall1)
|
|
print *, ' wall time for three_e_4_idx_exch13_bi_ort_old', wall1 - wall0
|
|
call print_memory_usage()
|
|
|
|
END_PROVIDER
|
|
|
|
! ---
|
|
|
|
BEGIN_PROVIDER [ double precision, three_e_4_idx_exch12_bi_ort_old, (mo_num, mo_num, mo_num, mo_num)]
|
|
|
|
BEGIN_DOC
|
|
!
|
|
! matrix element of the -L three-body operator FOR THE DIRECT TERMS OF SINGLE EXCITATIONS AND BI ORTHO MOs
|
|
!
|
|
! three_e_4_idx_exch12_bi_ort_old(m,j,k,i) = <mjk|-L|mij> ::: notice that i is the RIGHT MO and k is the LEFT MO
|
|
!
|
|
! notice the -1 sign: in this way three_e_3_idx_direct_bi_ort can be directly used to compute Slater rules with a + sign
|
|
!
|
|
END_DOC
|
|
|
|
implicit none
|
|
integer :: i, j, k, m
|
|
double precision :: integral, wall1, wall0
|
|
|
|
three_e_4_idx_exch12_bi_ort_old = 0.d0
|
|
print *, ' Providing the three_e_4_idx_exch12_bi_ort_old ...'
|
|
call wall_time(wall0)
|
|
|
|
provide mos_r_in_r_array_transp mos_l_in_r_array_transp
|
|
|
|
!$OMP PARALLEL &
|
|
!$OMP DEFAULT (NONE) &
|
|
!$OMP PRIVATE (i,j,k,m,integral) &
|
|
!$OMP SHARED (mo_num,three_e_4_idx_exch12_bi_ort_old)
|
|
!$OMP DO SCHEDULE (dynamic) COLLAPSE(2)
|
|
do i = 1, mo_num
|
|
do k = 1, mo_num
|
|
do j = 1, mo_num
|
|
do m = 1, mo_num
|
|
call give_integrals_3_body_bi_ort(m, j, k, m, i, j, integral)
|
|
three_e_4_idx_exch12_bi_ort_old(m,j,k,i) = -1.d0 * integral
|
|
enddo
|
|
enddo
|
|
enddo
|
|
enddo
|
|
!$OMP END DO
|
|
!$OMP END PARALLEL
|
|
|
|
call wall_time(wall1)
|
|
print *, ' wall time for three_e_4_idx_exch12_bi_ort_old', wall1 - wall0
|
|
call print_memory_usage()
|
|
|
|
END_PROVIDER
|
|
|
|
! ---
|
|
|