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Optimized direct 5idx
This commit is contained in:
parent
fb5300a8e5
commit
c4612318ae
@ -7,7 +7,8 @@ program bi_ort_ints
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my_n_pt_r_grid = 10
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my_n_pt_r_grid = 10
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my_n_pt_a_grid = 14
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my_n_pt_a_grid = 14
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touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
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touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
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call test_3e
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! call test_3e
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call test_5idx
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end
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end
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subroutine test_3e
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subroutine test_3e
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@ -23,11 +24,9 @@ subroutine test_3e
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do j = 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 l = 1, mo_num
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do m = 1, mo_num
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do m = 1, mo_num
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new = three_e_5_idx_exch12_bi_ort(m,l,j,k,i)
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do n = 1, mo_num
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ref = three_e_5_idx_exch12_bi_ort_old(m,l,j,k,i)
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call give_integrals_3_body_bi_ort(n, l, k, m, j, i, new)
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! do n = 1, mo_num
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call give_integrals_3_body_bi_ort_old(n, l, k, m, j, i, ref)
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! call give_integrals_3_body_bi_ort(n, l, k, m, j, i, new)
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! call give_integrals_3_body_bi_ort_old(n, l, k, m, j, i, ref)
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contrib = dabs(new - ref)
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contrib = dabs(new - ref)
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accu += contrib
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accu += contrib
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if(contrib .gt. 1.d-10)then
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if(contrib .gt. 1.d-10)then
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@ -36,7 +35,7 @@ subroutine test_3e
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print*,ref,new,contrib
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print*,ref,new,contrib
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stop
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stop
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endif
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endif
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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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enddo
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enddo
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enddo
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@ -46,3 +45,48 @@ subroutine test_3e
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end
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end
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subroutine test_5idx
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implicit none
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integer :: i,k,j,l,m,n,ipoint
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double precision :: accu, contrib,new,ref
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i = 1
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k = 1
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n = 0
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accu = 0.d0
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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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new = three_e_5_idx_direct_bi_ort(m,l,j,k,i)
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ref = three_e_5_idx_direct_bi_ort_old(m,l,j,k,i)
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contrib = dabs(new - ref)
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accu += contrib
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if(contrib .gt. 1.d-10)then
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print*,'direct'
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print*,i,k,j,l,m
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print*,ref,new,contrib
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stop
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endif
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! new = three_e_5_idx_exch12_bi_ort(m,l,j,k,i)
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! ref = three_e_5_idx_exch12_bi_ort_old(m,l,j,k,i)
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! contrib = dabs(new - ref)
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! accu += contrib
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! if(contrib .gt. 1.d-10)then
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! print*,'exch12'
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! print*,i,k,j,l,m
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! print*,ref,new,contrib
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! stop
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! endif
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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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print*,'accu = ',accu/dble(mo_num)**5
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end
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@ -1,7 +1,8 @@
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! ---
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! ---
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BEGIN_PROVIDER [ double precision, three_e_5_idx_direct_bi_ort, (mo_num, mo_num, mo_num, mo_num, mo_num)]
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BEGIN_PROVIDER [ double precision, three_e_5_idx_direct_bi_ort, (mo_num, mo_num, mo_num, mo_num, mo_num)]
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&BEGIN_PROVIDER [ double precision, three_e_5_idx_exch12_bi_ort, (mo_num, mo_num, mo_num, mo_num, mo_num)]
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BEGIN_DOC
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BEGIN_DOC
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!
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!
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@ -12,257 +13,6 @@ BEGIN_PROVIDER [ double precision, three_e_5_idx_direct_bi_ort, (mo_num, mo_num,
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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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! 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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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
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three_e_5_idx_direct_bi_ort = 0.d0
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print *, ' Providing the three_e_5_idx_direct_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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!$OMP PARALLEL &
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!$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_5_idx_direct_bi_ort)
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!$OMP DO SCHEDULE (dynamic) COLLAPSE(2)
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do i = 1, mo_num
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do k = 1, mo_num
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do j = 1, mo_num
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do l = 1, mo_num
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do m = 1, mo_num
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call give_integrals_3_body_bi_ort(m, l, k, m, j, i, integral)
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three_e_5_idx_direct_bi_ort(m,l,j,k,i) = -1.d0 * integral
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enddo
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enddo
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enddo
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enddo
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enddo
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!$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_5_idx_direct_bi_ort', wall1 - wall0
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END_PROVIDER
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! ---
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BEGIN_PROVIDER [ double precision, three_e_5_idx_cycle_1_bi_ort, (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 FIRST CYCLIC PERMUTATION TERMS OF DOUBLE EXCITATIONS AND BI ORTHO MOs
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!
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! three_e_5_idx_cycle_1_bi_ort(m,l,j,k,i) = <mlk|-L|jim> ::: 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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!
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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
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three_e_5_idx_cycle_1_bi_ort = 0.d0
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print *, ' Providing the three_e_5_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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!$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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!$OMP SHARED (mo_num,three_e_5_idx_cycle_1_bi_ort)
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!$OMP DO SCHEDULE (dynamic) COLLAPSE(2)
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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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call give_integrals_3_body_bi_ort(m, l, k, j, i, m, integral)
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three_e_5_idx_cycle_1_bi_ort(m,l,j,k,i) = -1.d0 * integral
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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_5_idx_cycle_1_bi_ort', wall1 - wall0
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END_PROVIDER
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! ---
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BEGIN_PROVIDER [ double precision, three_e_5_idx_cycle_2_bi_ort, (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 FIRST CYCLIC PERMUTATION TERMS OF DOUBLE EXCITATIONS AND BI ORTHO MOs
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!
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! three_e_5_idx_cycle_2_bi_ort(m,l,j,k,i) = <mlk|-L|imj> ::: 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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!
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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
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three_e_5_idx_cycle_2_bi_ort = 0.d0
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print *, ' Providing the three_e_5_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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!$OMP PARALLEL &
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!$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_5_idx_cycle_2_bi_ort)
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!$OMP DO SCHEDULE (dynamic) COLLAPSE(2)
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do i = 1, mo_num
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do k = 1, mo_num
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do j = 1, mo_num
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do m = 1, mo_num
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do l = 1, mo_num
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call give_integrals_3_body_bi_ort(m, l, k, i, m, j, integral)
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three_e_5_idx_cycle_2_bi_ort(m,l,j,k,i) = -1.d0 * integral
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enddo
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enddo
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enddo
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enddo
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enddo
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!$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_5_idx_cycle_2_bi_ort', wall1 - wall0
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END_PROVIDER
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! ---
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BEGIN_PROVIDER [ double precision, three_e_5_idx_exch23_bi_ort, (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_5_idx_exch23_bi_ort(m,l,j,k,i) = <mlk|-L|jmi> ::: 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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!
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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
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three_e_5_idx_exch23_bi_ort = 0.d0
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print *, ' Providing the three_e_5_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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!$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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!$OMP SHARED (mo_num,three_e_5_idx_exch23_bi_ort)
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!$OMP DO SCHEDULE (dynamic) COLLAPSE(2)
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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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call give_integrals_3_body_bi_ort(m, l, k, j, m, i, integral)
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three_e_5_idx_exch23_bi_ort(m,l,j,k,i) = -1.d0 * integral
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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_5_idx_exch23_bi_ort', wall1 - wall0
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END_PROVIDER
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! ---
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BEGIN_PROVIDER [ double precision, three_e_5_idx_exch13_bi_ort, (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_5_idx_exch13_bi_ort(m,l,j,k,i) = <mlk|-L|ijm> ::: 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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!
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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
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three_e_5_idx_exch13_bi_ort = 0.d0
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print *, ' Providing the three_e_5_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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!$OMP PARALLEL &
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!$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_5_idx_exch13_bi_ort)
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!$OMP DO SCHEDULE (dynamic) COLLAPSE(2)
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do i = 1, mo_num
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do k = 1, mo_num
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do j = 1, mo_num
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do l = 1, mo_num
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do m = 1, mo_num
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call give_integrals_3_body_bi_ort(m, l, k, i, j, m, integral)
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three_e_5_idx_exch13_bi_ort(m,l,j,k,i) = -1.d0 * integral
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enddo
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enddo
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enddo
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enddo
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enddo
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!$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_5_idx_exch13_bi_ort', wall1 - wall0
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END_PROVIDER
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! ---
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BEGIN_PROVIDER [ double precision, three_e_5_idx_exch12_bi_ort, (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_5_idx_exch12_bi_ort(m,l,j,k,i) = <mlk|-L|mij> ::: 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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!
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! Equivalent to:
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!
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! call give_integrals_3_body_bi_ort(m, l, k, m, i, j, integral)
|
|
||||||
!
|
|
||||||
! three_e_5_idx_exch12_bi_ort_old(m,l,j,k,i) = -1.d0 * integral
|
|
||||||
!
|
|
||||||
END_DOC
|
|
||||||
|
|
||||||
implicit none
|
implicit none
|
||||||
integer :: i, j, k, m, l
|
integer :: i, j, k, m, l
|
||||||
double precision :: wall1, wall0
|
double precision :: wall1, wall0
|
||||||
@ -279,7 +29,7 @@ BEGIN_PROVIDER [ double precision, three_e_5_idx_exch12_bi_ort, (mo_num, mo_num,
|
|||||||
provide mos_r_in_r_array_transp mos_l_in_r_array_transp
|
provide mos_r_in_r_array_transp mos_l_in_r_array_transp
|
||||||
PROVIDE mo_l_coef mo_r_coef int2_grad1_u12_bimo_t
|
PROVIDE mo_l_coef mo_r_coef int2_grad1_u12_bimo_t
|
||||||
|
|
||||||
print *, ' Providing the three_e_5_idx_exch12_bi_ort ...'
|
print *, ' Providing the three_e_5_idx_direct_bi_ort ...'
|
||||||
call wall_time(wall0)
|
call wall_time(wall0)
|
||||||
|
|
||||||
do m = 1, mo_num
|
do m = 1, mo_num
|
||||||
@ -322,6 +72,7 @@ BEGIN_PROVIDER [ double precision, three_e_5_idx_exch12_bi_ort, (mo_num, mo_num,
|
|||||||
do k = 1, mo_num
|
do k = 1, mo_num
|
||||||
do j = 1, mo_num
|
do j = 1, mo_num
|
||||||
do l = 1, mo_num
|
do l = 1, mo_num
|
||||||
|
three_e_5_idx_direct_bi_ort(m,l,j,k,i) = - tmp_mat(l,j,k,i) - tmp_mat(k,i,l,j)
|
||||||
three_e_5_idx_exch12_bi_ort(m,l,j,k,i) = - tmp_mat(l,i,k,j) - tmp_mat(k,j,l,i)
|
three_e_5_idx_exch12_bi_ort(m,l,j,k,i) = - tmp_mat(l,i,k,j) - tmp_mat(k,j,l,i)
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
@ -339,8 +90,8 @@ BEGIN_PROVIDER [ double precision, three_e_5_idx_exch12_bi_ort, (mo_num, mo_num,
|
|||||||
do k = 1, mo_num
|
do k = 1, mo_num
|
||||||
do j = 1, mo_num
|
do j = 1, mo_num
|
||||||
do l = 1, mo_num
|
do l = 1, mo_num
|
||||||
three_e_5_idx_exch12_bi_ort(m,l,j,k,i) = &
|
three_e_5_idx_direct_bi_ort(m,l,j,k,i) = three_e_5_idx_direct_bi_ort(m,l,j,k,i) - tmp_mat(l,j,k,i)
|
||||||
three_e_5_idx_exch12_bi_ort(m,l,j,k,i) - tmp_mat(l,i,k,j)
|
three_e_5_idx_exch12_bi_ort(m,l,j,k,i) = three_e_5_idx_exch12_bi_ort(m,l,j,k,i) - tmp_mat(l,i,k,j)
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
@ -350,9 +101,246 @@ BEGIN_PROVIDER [ double precision, three_e_5_idx_exch12_bi_ort, (mo_num, mo_num,
|
|||||||
enddo
|
enddo
|
||||||
|
|
||||||
call wall_time(wall1)
|
call wall_time(wall1)
|
||||||
print *, ' wall time for three_e_5_idx_exch12_bi_ort', wall1 - wall0
|
print *, ' wall time for three_e_5_idx_direct_bi_ort', wall1 - wall0
|
||||||
|
|
||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
! ---
|
! ---
|
||||||
|
|
||||||
|
BEGIN_PROVIDER [ double precision, three_e_5_idx_cycle_1_bi_ort, (mo_num, 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 DOUBLE EXCITATIONS AND BI ORTHO MOs
|
||||||
|
!
|
||||||
|
! three_e_5_idx_cycle_1_bi_ort(m,l,j,k,i) = <mlk|-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
|
||||||
|
double precision :: integral
|
||||||
|
integer :: i, j, k, m, l
|
||||||
|
double precision :: wall1, wall0
|
||||||
|
integer :: ipoint
|
||||||
|
double precision :: weight
|
||||||
|
double precision, allocatable :: grad_mli(:,:,:), m2grad_r(:,:,:,:), m2grad_l(:,:,:,:)
|
||||||
|
double precision, allocatable :: tmp_mat(:,:,:,:), orb_mat(:,:,:)
|
||||||
|
allocate(m2grad_r(n_points_final_grid,3,mo_num,mo_num))
|
||||||
|
allocate(m2grad_l(n_points_final_grid,3,mo_num,mo_num))
|
||||||
|
allocate(tmp_mat(mo_num,mo_num,mo_num,mo_num))
|
||||||
|
allocate(grad_mli(n_points_final_grid,mo_num,mo_num))
|
||||||
|
allocate(orb_mat(n_points_final_grid,mo_num,mo_num))
|
||||||
|
|
||||||
|
provide mos_r_in_r_array_transp mos_l_in_r_array_transp
|
||||||
|
PROVIDE mo_l_coef mo_r_coef int2_grad1_u12_bimo_t
|
||||||
|
|
||||||
|
print *, ' Providing the three_e_5_idx_cycle_1_bi_ort ...'
|
||||||
|
call wall_time(wall0)
|
||||||
|
|
||||||
|
!$OMP PARALLEL &
|
||||||
|
!$OMP DEFAULT (NONE) &
|
||||||
|
!$OMP PRIVATE (i,j,k,m,l,integral) &
|
||||||
|
!$OMP SHARED (mo_num,three_e_5_idx_cycle_1_bi_ort)
|
||||||
|
!$OMP DO SCHEDULE (dynamic) COLLAPSE(2)
|
||||||
|
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
|
||||||
|
call give_integrals_3_body_bi_ort(m, l, k, j, i, m, integral)
|
||||||
|
three_e_5_idx_cycle_1_bi_ort(m,l,j,k,i) = -1.d0 * integral
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
!$OMP END DO
|
||||||
|
!$OMP END PARALLEL
|
||||||
|
|
||||||
|
call wall_time(wall1)
|
||||||
|
print *, ' wall time for three_e_5_idx_cycle_1_bi_ort', wall1 - wall0
|
||||||
|
|
||||||
|
END_PROVIDER
|
||||||
|
|
||||||
|
! ---
|
||||||
|
|
||||||
|
BEGIN_PROVIDER [ double precision, three_e_5_idx_cycle_2_bi_ort, (mo_num, 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 DOUBLE EXCITATIONS AND BI ORTHO MOs
|
||||||
|
!
|
||||||
|
! three_e_5_idx_cycle_2_bi_ort(m,l,j,k,i) = <mlk|-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
|
||||||
|
double precision :: integral
|
||||||
|
integer :: i, j, k, m, l
|
||||||
|
double precision :: wall1, wall0
|
||||||
|
integer :: ipoint
|
||||||
|
double precision :: weight
|
||||||
|
double precision, allocatable :: grad_mli(:,:,:), m2grad_r(:,:,:,:), m2grad_l(:,:,:,:)
|
||||||
|
double precision, allocatable :: tmp_mat(:,:,:,:), orb_mat(:,:,:)
|
||||||
|
allocate(m2grad_r(n_points_final_grid,3,mo_num,mo_num))
|
||||||
|
allocate(m2grad_l(n_points_final_grid,3,mo_num,mo_num))
|
||||||
|
allocate(tmp_mat(mo_num,mo_num,mo_num,mo_num))
|
||||||
|
allocate(grad_mli(n_points_final_grid,mo_num,mo_num))
|
||||||
|
allocate(orb_mat(n_points_final_grid,mo_num,mo_num))
|
||||||
|
|
||||||
|
provide mos_r_in_r_array_transp mos_l_in_r_array_transp
|
||||||
|
PROVIDE mo_l_coef mo_r_coef int2_grad1_u12_bimo_t
|
||||||
|
|
||||||
|
print *, ' Providing the three_e_5_idx_cycle_2_bi_ort ...'
|
||||||
|
call wall_time(wall0)
|
||||||
|
|
||||||
|
!$OMP PARALLEL &
|
||||||
|
!$OMP DEFAULT (NONE) &
|
||||||
|
!$OMP PRIVATE (i,j,k,m,l,integral) &
|
||||||
|
!$OMP SHARED (mo_num,three_e_5_idx_cycle_2_bi_ort)
|
||||||
|
!$OMP DO SCHEDULE (dynamic) COLLAPSE(2)
|
||||||
|
do i = 1, mo_num
|
||||||
|
do k = 1, mo_num
|
||||||
|
do j = 1, mo_num
|
||||||
|
do m = 1, mo_num
|
||||||
|
do l = 1, mo_num
|
||||||
|
call give_integrals_3_body_bi_ort(m, l, k, i, m, j, integral)
|
||||||
|
three_e_5_idx_cycle_2_bi_ort(m,l,j,k,i) = -1.d0 * integral
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
!$OMP END DO
|
||||||
|
!$OMP END PARALLEL
|
||||||
|
|
||||||
|
call wall_time(wall1)
|
||||||
|
print *, ' wall time for three_e_5_idx_cycle_2_bi_ort', wall1 - wall0
|
||||||
|
|
||||||
|
END_PROVIDER
|
||||||
|
|
||||||
|
! ---
|
||||||
|
|
||||||
|
BEGIN_PROVIDER [ double precision, three_e_5_idx_exch23_bi_ort, (mo_num, mo_num, mo_num, mo_num, mo_num)]
|
||||||
|
|
||||||
|
BEGIN_DOC
|
||||||
|
!
|
||||||
|
! matrix element of the -L three-body operator FOR THE DIRECT TERMS OF DOUBLE EXCITATIONS AND BI ORTHO MOs
|
||||||
|
!
|
||||||
|
! three_e_5_idx_exch23_bi_ort(m,l,j,k,i) = <mlk|-L|jmi> ::: notice that i is the RIGHT MO and k is the LEFT MO
|
||||||
|
!
|
||||||
|
! notice the -1 sign: in this way three_e_3_idx_direct_bi_ort can be directly used to compute Slater rules with a + sign
|
||||||
|
!
|
||||||
|
END_DOC
|
||||||
|
|
||||||
|
implicit none
|
||||||
|
double precision :: integral
|
||||||
|
integer :: i, j, k, m, l
|
||||||
|
double precision :: wall1, wall0
|
||||||
|
integer :: ipoint
|
||||||
|
double precision :: weight
|
||||||
|
double precision, allocatable :: grad_mli(:,:,:), m2grad_r(:,:,:,:), m2grad_l(:,:,:,:)
|
||||||
|
double precision, allocatable :: tmp_mat(:,:,:,:), orb_mat(:,:,:)
|
||||||
|
allocate(m2grad_r(n_points_final_grid,3,mo_num,mo_num))
|
||||||
|
allocate(m2grad_l(n_points_final_grid,3,mo_num,mo_num))
|
||||||
|
allocate(tmp_mat(mo_num,mo_num,mo_num,mo_num))
|
||||||
|
allocate(grad_mli(n_points_final_grid,mo_num,mo_num))
|
||||||
|
allocate(orb_mat(n_points_final_grid,mo_num,mo_num))
|
||||||
|
|
||||||
|
provide mos_r_in_r_array_transp mos_l_in_r_array_transp
|
||||||
|
PROVIDE mo_l_coef mo_r_coef int2_grad1_u12_bimo_t
|
||||||
|
|
||||||
|
print *, ' Providing the three_e_5_idx_exch23_bi_ort ...'
|
||||||
|
call wall_time(wall0)
|
||||||
|
|
||||||
|
!$OMP PARALLEL &
|
||||||
|
!$OMP DEFAULT (NONE) &
|
||||||
|
!$OMP PRIVATE (i,j,k,m,l,integral) &
|
||||||
|
!$OMP SHARED (mo_num,three_e_5_idx_exch23_bi_ort)
|
||||||
|
!$OMP DO SCHEDULE (dynamic) COLLAPSE(2)
|
||||||
|
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
|
||||||
|
call give_integrals_3_body_bi_ort(m, l, k, j, m, i, integral)
|
||||||
|
three_e_5_idx_exch23_bi_ort(m,l,j,k,i) = -1.d0 * integral
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
!$OMP END DO
|
||||||
|
!$OMP END PARALLEL
|
||||||
|
|
||||||
|
call wall_time(wall1)
|
||||||
|
print *, ' wall time for three_e_5_idx_exch23_bi_ort', wall1 - wall0
|
||||||
|
|
||||||
|
END_PROVIDER
|
||||||
|
|
||||||
|
! ---
|
||||||
|
|
||||||
|
BEGIN_PROVIDER [ double precision, three_e_5_idx_exch13_bi_ort, (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_5_idx_exch13_bi_ort(m,l,j,k,i) = <mlk|-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
|
||||||
|
double precision :: integral
|
||||||
|
integer :: i, j, k, m, l
|
||||||
|
double precision :: wall1, wall0
|
||||||
|
integer :: ipoint
|
||||||
|
double precision :: weight
|
||||||
|
double precision, allocatable :: grad_mli(:,:,:), m2grad_r(:,:,:,:), m2grad_l(:,:,:,:)
|
||||||
|
double precision, allocatable :: tmp_mat(:,:,:,:), orb_mat(:,:,:)
|
||||||
|
allocate(m2grad_r(n_points_final_grid,3,mo_num,mo_num))
|
||||||
|
allocate(m2grad_l(n_points_final_grid,3,mo_num,mo_num))
|
||||||
|
allocate(tmp_mat(mo_num,mo_num,mo_num,mo_num))
|
||||||
|
allocate(grad_mli(n_points_final_grid,mo_num,mo_num))
|
||||||
|
allocate(orb_mat(n_points_final_grid,mo_num,mo_num))
|
||||||
|
|
||||||
|
provide mos_r_in_r_array_transp mos_l_in_r_array_transp
|
||||||
|
PROVIDE mo_l_coef mo_r_coef int2_grad1_u12_bimo_t
|
||||||
|
|
||||||
|
print *, ' Providing the three_e_5_idx_exch13_bi_ort ...'
|
||||||
|
call wall_time(wall0)
|
||||||
|
|
||||||
|
!$OMP PARALLEL &
|
||||||
|
!$OMP DEFAULT (NONE) &
|
||||||
|
!$OMP PRIVATE (i,j,k,m,l,integral) &
|
||||||
|
!$OMP SHARED (mo_num,three_e_5_idx_exch13_bi_ort)
|
||||||
|
!$OMP DO SCHEDULE (dynamic) COLLAPSE(2)
|
||||||
|
do i = 1, mo_num
|
||||||
|
do k = 1, mo_num
|
||||||
|
do j = 1, mo_num
|
||||||
|
do l = 1, mo_num
|
||||||
|
do m = 1, mo_num
|
||||||
|
call give_integrals_3_body_bi_ort(m, l, k, i, j, m, integral)
|
||||||
|
three_e_5_idx_exch13_bi_ort(m,l,j,k,i) = -1.d0 * integral
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
!$OMP END DO
|
||||||
|
!$OMP END PARALLEL
|
||||||
|
|
||||||
|
call wall_time(wall1)
|
||||||
|
print *, ' wall time for three_e_5_idx_exch13_bi_ort', wall1 - wall0
|
||||||
|
|
||||||
|
END_PROVIDER
|
||||||
|
|
||||||
|
! ---
|
||||||
|
|
||||||
|
|
||||||
|
|||||||
Loading…
Reference in New Issue
Block a user