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