391 lines
10 KiB
Fortran
391 lines
10 KiB
Fortran
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! ---
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BEGIN_PROVIDER [ double precision, three_e_3_idx_direct_bi_ort, (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 for the direct terms
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!
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! three_e_3_idx_direct_bi_ort(m,j,i) = <mji|-L|mji>
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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, m
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double precision :: integral, wall1, wall0
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PROVIDE mo_l_coef mo_r_coef
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provide mos_r_in_r_array_transp mos_l_in_r_array_transp
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three_e_3_idx_direct_bi_ort = 0.d0
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print *, ' Providing the three_e_3_idx_direct_bi_ort ...'
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call wall_time(wall0)
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call give_integrals_3_body_bi_ort(1, 1, 1, 1, 1, 1, integral)
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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_3_idx_direct_bi_ort)
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!$OMP DO SCHEDULE (dynamic)
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do i = 1, mo_num
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do j = 1, mo_num
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do m = j, mo_num
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call give_integrals_3_body_bi_ort(m, j, i, m, j, i, integral)
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three_e_3_idx_direct_bi_ort(m,j,i) = -1.d0 * integral
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enddo
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enddo
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enddo
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!$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_3_idx_direct_bi_ort(m,j,i) = three_e_3_idx_direct_bi_ort(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_3_idx_direct_bi_ort', wall1 - wall0
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call print_memory_usage()
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END_PROVIDER
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! ---
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BEGIN_PROVIDER [ double precision, three_e_3_idx_cycle_1_bi_ort, (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 for the first cyclic permutation
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!
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! three_e_3_idx_cycle_1_bi_ort(m,j,i) = <mji|-L|jim>
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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, m
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double precision :: integral, wall1, wall0
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three_e_3_idx_cycle_1_bi_ort = 0.d0
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print *, ' Providing the three_e_3_idx_cycle_1_bi_ort ...'
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call wall_time(wall0)
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provide mos_r_in_r_array_transp mos_l_in_r_array_transp
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call give_integrals_3_body_bi_ort(1, 1, 1, 1, 1, 1, integral)
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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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!$OMP SHARED (mo_num,three_e_3_idx_cycle_1_bi_ort)
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!$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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call give_integrals_3_body_bi_ort(m, j, i, j, i, m, integral)
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three_e_3_idx_cycle_1_bi_ort(m,j,i) = -1.d0 * integral
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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_3_idx_cycle_1_bi_ort(m,j,i) = three_e_3_idx_cycle_1_bi_ort(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_3_idx_cycle_1_bi_ort', wall1 - wall0
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call print_memory_usage()
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END_PROVIDER
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! ---
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BEGIN_PROVIDER [ double precision, three_e_3_idx_cycle_2_bi_ort, (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 for the second cyclic permutation
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!
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! three_e_3_idx_direct_bi_ort(m,j,i) = <mji|-L|imj>
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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, m
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double precision :: integral, wall1, wall0
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PROVIDE mo_l_coef mo_r_coef
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three_e_3_idx_cycle_2_bi_ort = 0.d0
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print *, ' Providing the three_e_3_idx_cycle_2_bi_ort ...'
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call wall_time(wall0)
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provide mos_r_in_r_array_transp mos_l_in_r_array_transp
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call give_integrals_3_body_bi_ort(1, 1, 1, 1, 1, 1, integral)
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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_3_idx_cycle_2_bi_ort)
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!$OMP DO SCHEDULE (dynamic)
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do i = 1, mo_num
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do j = 1, mo_num
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do m = j, mo_num
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call give_integrals_3_body_bi_ort(m, j, i, i, m, j, integral)
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three_e_3_idx_cycle_2_bi_ort(m,j,i) = -1.d0 * integral
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enddo
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enddo
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enddo
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!$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_3_idx_cycle_2_bi_ort(m,j,i) = three_e_3_idx_cycle_2_bi_ort(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_3_idx_cycle_2_bi_ort', wall1 - wall0
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call print_memory_usage()
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END_PROVIDER
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! ---
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BEGIN_PROVIDER [ double precision, three_e_3_idx_exch23_bi_ort, (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 for the permutations of particle 2 and 3
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!
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! three_e_3_idx_exch23_bi_ort(m,j,i) = <mji|-L|jmi>
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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, m
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double precision :: integral, wall1, wall0
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PROVIDE mo_l_coef mo_r_coef
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three_e_3_idx_exch23_bi_ort = 0.d0
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print*,'Providing the three_e_3_idx_exch23_bi_ort ...'
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call wall_time(wall0)
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provide mos_r_in_r_array_transp mos_l_in_r_array_transp
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call give_integrals_3_body_bi_ort(1, 1, 1, 1, 1, 1, integral)
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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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!$OMP SHARED (mo_num,three_e_3_idx_exch23_bi_ort)
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!$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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call give_integrals_3_body_bi_ort(m, j, i, j, m, i, integral)
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three_e_3_idx_exch23_bi_ort(m,j,i) = -1.d0 * integral
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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_3_idx_exch23_bi_ort(m,j,i) = three_e_3_idx_exch23_bi_ort(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_3_idx_exch23_bi_ort', wall1 - wall0
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call print_memory_usage()
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END_PROVIDER
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! ---
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BEGIN_PROVIDER [ double precision, three_e_3_idx_exch13_bi_ort, (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 for the permutations of particle 1 and 3
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!
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! three_e_3_idx_exch13_bi_ort(m,j,i) = <mji|-L|ijm>
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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,m
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double precision :: integral, wall1, wall0
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PROVIDE mo_l_coef mo_r_coef
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three_e_3_idx_exch13_bi_ort = 0.d0
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print *, ' Providing the three_e_3_idx_exch13_bi_ort ...'
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call wall_time(wall0)
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provide mos_r_in_r_array_transp mos_l_in_r_array_transp
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call give_integrals_3_body_bi_ort(1, 1, 1, 1, 1, 1, integral)
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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_3_idx_exch13_bi_ort)
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!$OMP DO SCHEDULE (dynamic)
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do i = 1, mo_num
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do j = 1, mo_num
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do m = j, mo_num
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call give_integrals_3_body_bi_ort(m, j, i, i, j, m,integral)
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three_e_3_idx_exch13_bi_ort(m,j,i) = -1.d0 * integral
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enddo
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enddo
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enddo
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!$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_3_idx_exch13_bi_ort(m,j,i) = three_e_3_idx_exch13_bi_ort(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_3_idx_exch13_bi_ort', wall1 - wall0
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call print_memory_usage()
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END_PROVIDER
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! ---
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BEGIN_PROVIDER [ double precision, three_e_3_idx_exch12_bi_ort, (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 for the permutations of particle 1 and 2
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!
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! three_e_3_idx_exch12_bi_ort(m,j,i) = <mji|-L|mij>
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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, m
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double precision :: integral, wall1, wall0
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PROVIDE mo_l_coef mo_r_coef
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three_e_3_idx_exch12_bi_ort = 0.d0
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print *, ' Providing the three_e_3_idx_exch12_bi_ort ...'
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call wall_time(wall0)
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provide mos_r_in_r_array_transp mos_l_in_r_array_transp
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call give_integrals_3_body_bi_ort(1, 1, 1, 1, 1, 1, integral)
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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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!$OMP SHARED (mo_num,three_e_3_idx_exch12_bi_ort)
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!$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 = 1, mo_num
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call give_integrals_3_body_bi_ort(m, j, i, m, i, j, integral)
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three_e_3_idx_exch12_bi_ort(m,j,i) = -1.d0 * integral
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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_3_idx_exch12_bi_ort', wall1 - wall0
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call print_memory_usage()
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END_PROVIDER
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! ---
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BEGIN_PROVIDER [ double precision, three_e_3_idx_exch12_bi_ort_new, (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 for the permutations of particle 1 and 2
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!
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! three_e_3_idx_exch12_bi_ort_new(m,j,i) = <mji|-L|mij>
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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, m
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double precision :: integral, wall1, wall0
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three_e_3_idx_exch12_bi_ort_new = 0.d0
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print *, ' Providing the three_e_3_idx_exch12_bi_ort_new ...'
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call wall_time(wall0)
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provide mos_r_in_r_array_transp mos_l_in_r_array_transp
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call give_integrals_3_body_bi_ort(1, 1, 1, 1, 1, 1, integral)
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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_3_idx_exch12_bi_ort_new)
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!$OMP DO SCHEDULE (dynamic)
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do i = 1, mo_num
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do j = 1, mo_num
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do m = j, mo_num
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call give_integrals_3_body_bi_ort(m, j, i, m, i, j, integral)
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three_e_3_idx_exch12_bi_ort_new(m,j,i) = -1.d0 * integral
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enddo
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enddo
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enddo
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!$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_3_idx_exch12_bi_ort_new(m,j,i) = three_e_3_idx_exch12_bi_ort_new(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_3_idx_exch12_bi_ort_new', wall1 - wall0
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call print_memory_usage()
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END_PROVIDER
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! ---
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