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Merge pull request #290 from AbdAmmar/dev-stable-tc-scf
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Dev stable tc scf
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@ -29,14 +29,14 @@ double precision function ao_two_e_integral_cosgtos(i, j, k, l)
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complex*16 :: integral5, integral6, integral7, integral8
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complex*16 :: integral_tot
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double precision :: ao_two_e_integral_cosgtos_schwartz_accel
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double precision :: ao_2e_cosgtos_schwartz_accel
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complex*16 :: ERI_cosgtos
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complex*16 :: general_primitive_integral_cosgtos
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if(ao_prim_num(i) * ao_prim_num(j) * ao_prim_num(k) * ao_prim_num(l) > 1024) then
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!print *, ' with shwartz acc '
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ao_two_e_integral_cosgtos = ao_two_e_integral_cosgtos_schwartz_accel(i, j, k, l)
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ao_two_e_integral_cosgtos = ao_2e_cosgtos_schwartz_accel(i, j, k, l)
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else
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!print *, ' without shwartz acc '
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@ -294,7 +294,7 @@ end function ao_two_e_integral_cosgtos
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! ---
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double precision function ao_two_e_integral_cosgtos_schwartz_accel(i, j, k, l)
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double precision function ao_2e_cosgtos_schwartz_accel(i, j, k, l)
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BEGIN_DOC
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! integral of the AO basis <ik|jl> or (ij|kl)
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@ -329,7 +329,7 @@ double precision function ao_two_e_integral_cosgtos_schwartz_accel(i, j, k, l)
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complex*16 :: ERI_cosgtos
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complex*16 :: general_primitive_integral_cosgtos
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ao_two_e_integral_cosgtos_schwartz_accel = 0.d0
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ao_2e_cosgtos_schwartz_accel = 0.d0
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dim1 = n_pt_max_integrals
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@ -519,8 +519,7 @@ double precision function ao_two_e_integral_cosgtos_schwartz_accel(i, j, k, l)
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integral_tot = integral1 + integral2 + integral3 + integral4 + integral5 + integral6 + integral7 + integral8
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ao_two_e_integral_cosgtos_schwartz_accel = ao_two_e_integral_cosgtos_schwartz_accel &
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+ coef4 * 2.d0 * real(integral_tot)
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ao_2e_cosgtos_schwartz_accel = ao_2e_cosgtos_schwartz_accel + coef4 * 2.d0 * real(integral_tot)
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enddo ! s
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enddo ! r
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enddo ! q
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@ -698,8 +697,7 @@ double precision function ao_two_e_integral_cosgtos_schwartz_accel(i, j, k, l)
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integral_tot = integral1 + integral2 + integral3 + integral4 + integral5 + integral6 + integral7 + integral8
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ao_two_e_integral_cosgtos_schwartz_accel = ao_two_e_integral_cosgtos_schwartz_accel &
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+ coef4 * 2.d0 * real(integral_tot)
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ao_2e_cosgtos_schwartz_accel = ao_2e_cosgtos_schwartz_accel + coef4 * 2.d0 * real(integral_tot)
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enddo ! s
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enddo ! r
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enddo ! q
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@ -709,11 +707,11 @@ double precision function ao_two_e_integral_cosgtos_schwartz_accel(i, j, k, l)
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deallocate(schwartz_kl)
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end function ao_two_e_integral_cosgtos_schwartz_accel
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end function ao_2e_cosgtos_schwartz_accel
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! ---
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BEGIN_PROVIDER [ double precision, ao_two_e_integral_cosgtos_schwartz, (ao_num,ao_num) ]
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BEGIN_PROVIDER [ double precision, ao_2e_cosgtos_schwartz, (ao_num,ao_num)]
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BEGIN_DOC
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! Needed to compute Schwartz inequalities
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@ -723,16 +721,16 @@ BEGIN_PROVIDER [ double precision, ao_two_e_integral_cosgtos_schwartz, (ao_num,a
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integer :: i, k
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double precision :: ao_two_e_integral_cosgtos
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ao_two_e_integral_cosgtos_schwartz(1,1) = ao_two_e_integral_cosgtos(1, 1, 1, 1)
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ao_2e_cosgtos_schwartz(1,1) = ao_two_e_integral_cosgtos(1, 1, 1, 1)
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!$OMP PARALLEL DO PRIVATE(i,k) &
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!$OMP DEFAULT(NONE) &
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!$OMP SHARED(ao_num, ao_two_e_integral_cosgtos_schwartz) &
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!$OMP PARALLEL DO PRIVATE(i,k) &
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!$OMP DEFAULT(NONE) &
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!$OMP SHARED(ao_num, ao_2e_cosgtos_schwartz) &
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!$OMP SCHEDULE(dynamic)
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do i = 1, ao_num
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do k = 1, i
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ao_two_e_integral_cosgtos_schwartz(i,k) = dsqrt(ao_two_e_integral_cosgtos(i, i, k, k))
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ao_two_e_integral_cosgtos_schwartz(k,i) = ao_two_e_integral_cosgtos_schwartz(i,k)
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ao_2e_cosgtos_schwartz(i,k) = dsqrt(ao_two_e_integral_cosgtos(i, i, k, k))
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ao_2e_cosgtos_schwartz(k,i) = ao_2e_cosgtos_schwartz(i,k)
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enddo
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enddo
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!$OMP END PARALLEL DO
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@ -1,10 +1,13 @@
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BEGIN_PROVIDER [integer, n_points_final_grid]
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implicit none
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BEGIN_DOC
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! Number of points which are non zero
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END_DOC
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integer :: i,j,k,l
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implicit none
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integer :: i, j, k, l
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n_points_final_grid = 0
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do j = 1, nucl_num
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do i = 1, n_points_radial_grid -1
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@ -16,9 +19,11 @@ BEGIN_PROVIDER [integer, n_points_final_grid]
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enddo
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enddo
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enddo
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print*,'n_points_final_grid = ',n_points_final_grid
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print*,'n max point = ',n_points_integration_angular*(n_points_radial_grid*nucl_num - 1)
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print*,' n_points_final_grid = ', n_points_final_grid
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print*,' n max point = ', n_points_integration_angular*(n_points_radial_grid*nucl_num - 1)
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call ezfio_set_becke_numerical_grid_n_points_final_grid(n_points_final_grid)
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END_PROVIDER
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! ---
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@ -41,6 +46,10 @@ END_PROVIDER
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implicit none
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integer :: i, j, k, l, i_count
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double precision :: r(3)
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double precision :: wall0, wall1
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call wall_time(wall0)
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print *, ' Providing final_grid_points ...'
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i_count = 0
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do j = 1, nucl_num
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@ -62,20 +71,34 @@ END_PROVIDER
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enddo
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enddo
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FREE grid_points_per_atom
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FREE final_weight_at_r
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call wall_time(wall1)
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print *, ' wall time for final_grid_points,', 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, final_grid_points_transp, (n_points_final_grid,3)]
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implicit none
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BEGIN_DOC
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! Transposed final_grid_points
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! Transposed final_grid_points
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END_DOC
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implicit none
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integer :: i,j
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do j=1,3
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do i=1,n_points_final_grid
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do j = 1, 3
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do i = 1, n_points_final_grid
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final_grid_points_transp(i,j) = final_grid_points(j,i)
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enddo
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enddo
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END_PROVIDER
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! ---
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@ -1,13 +1,25 @@
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! ---
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program bi_ort_ints
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implicit none
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BEGIN_DOC
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! TODO : Put the documentation of the program here
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! TODO : Put the documentation of the program here
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END_DOC
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implicit none
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my_grid_becke = .True.
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my_n_pt_r_grid = 10
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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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!my_n_pt_r_grid = 10
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!my_n_pt_a_grid = 14
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my_n_pt_r_grid = 30
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my_n_pt_a_grid = 50
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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_5idx
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! call test_5idx2
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!call test_4idx
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call test_4idx2()
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call test_5idx2
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call test_5idx
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end
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@ -16,6 +28,11 @@ subroutine test_5idx2
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PROVIDE three_e_5_idx_cycle_2_bi_ort
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end
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subroutine test_4idx2()
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!PROVIDE three_e_4_idx_direct_bi_ort
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PROVIDE three_e_4_idx_exch23_bi_ort
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end
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subroutine test_3e
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implicit none
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integer :: i,k,j,l,m,n,ipoint
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@ -147,3 +164,184 @@ subroutine test_5idx
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end
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! ---
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subroutine test_4idx()
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implicit none
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integer :: i, j, k, l
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double precision :: accu, contrib, new, ref, thr
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thr = 1d-5
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PROVIDE three_e_4_idx_direct_bi_ort_old
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PROVIDE three_e_4_idx_direct_bi_ort
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accu = 0.d0
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do i = 1, mo_num
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do j = 1, mo_num
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do k = 1, mo_num
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do l = 1, mo_num
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new = three_e_4_idx_direct_bi_ort (l,k,j,i)
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ref = three_e_4_idx_direct_bi_ort_old(l,k,j,i)
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contrib = dabs(new - ref)
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accu += contrib
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if(contrib .gt. thr) then
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print*, ' problem in three_e_4_idx_direct_bi_ort'
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print*, l, k, j, i
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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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print*, ' accu on three_e_4_idx_direct_bi_ort = ', accu / dble(mo_num)**4
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! ---
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PROVIDE three_e_4_idx_exch13_bi_ort_old
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PROVIDE three_e_4_idx_exch13_bi_ort
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accu = 0.d0
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do i = 1, mo_num
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do j = 1, mo_num
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do k = 1, mo_num
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do l = 1, mo_num
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new = three_e_4_idx_exch13_bi_ort (l,k,j,i)
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ref = three_e_4_idx_exch13_bi_ort_old(l,k,j,i)
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contrib = dabs(new - ref)
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accu += contrib
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if(contrib .gt. thr) then
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print*, ' problem in three_e_4_idx_exch13_bi_ort'
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print*, l, k, j, i
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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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print*, ' accu on three_e_4_idx_exch13_bi_ort = ', accu / dble(mo_num)**4
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! ---
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! PROVIDE three_e_4_idx_exch12_bi_ort_old
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! PROVIDE three_e_4_idx_exch12_bi_ort
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!
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! accu = 0.d0
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! do i = 1, mo_num
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! do j = 1, mo_num
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! do k = 1, mo_num
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! do l = 1, mo_num
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!
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! new = three_e_4_idx_exch12_bi_ort (l,k,j,i)
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! ref = three_e_4_idx_exch12_bi_ort_old(l,k,j,i)
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! contrib = dabs(new - ref)
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! accu += contrib
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! if(contrib .gt. thr) then
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! print*, ' problem in three_e_4_idx_exch12_bi_ort'
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! print*, l, k, j, i
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! print*, ref, new, contrib
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! stop
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! endif
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!
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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 on three_e_4_idx_exch12_bi_ort = ', accu / dble(mo_num)**4
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! ---
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PROVIDE three_e_4_idx_cycle_1_bi_ort_old
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PROVIDE three_e_4_idx_cycle_1_bi_ort
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accu = 0.d0
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do i = 1, mo_num
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do j = 1, mo_num
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do k = 1, mo_num
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do l = 1, mo_num
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new = three_e_4_idx_cycle_1_bi_ort (l,k,j,i)
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ref = three_e_4_idx_cycle_1_bi_ort_old(l,k,j,i)
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contrib = dabs(new - ref)
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accu += contrib
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if(contrib .gt. thr) then
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print*, ' problem in three_e_4_idx_cycle_1_bi_ort'
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print*, l, k, j, i
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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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print*, ' accu on three_e_4_idx_cycle_1_bi_ort = ', accu / dble(mo_num)**4
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! ---
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! PROVIDE three_e_4_idx_cycle_2_bi_ort_old
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! PROVIDE three_e_4_idx_cycle_2_bi_ort
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!
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! accu = 0.d0
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! do i = 1, mo_num
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! do j = 1, mo_num
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! do k = 1, mo_num
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! do l = 1, mo_num
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!
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! new = three_e_4_idx_cycle_2_bi_ort (l,k,j,i)
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! ref = three_e_4_idx_cycle_2_bi_ort_old(l,k,j,i)
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! contrib = dabs(new - ref)
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! accu += contrib
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! if(contrib .gt. thr) then
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! print*, ' problem in three_e_4_idx_cycle_2_bi_ort'
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! print*, l, k, j, i
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! print*, ref, new, contrib
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! stop
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! endif
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!
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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 on three_e_4_idx_cycle_2_bi_ort = ', accu / dble(mo_num)**4
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! ---
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PROVIDE three_e_4_idx_exch23_bi_ort_old
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PROVIDE three_e_4_idx_exch23_bi_ort
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accu = 0.d0
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do i = 1, mo_num
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do j = 1, mo_num
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do k = 1, mo_num
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do l = 1, mo_num
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new = three_e_4_idx_exch23_bi_ort (l,k,j,i)
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ref = three_e_4_idx_exch23_bi_ort_old(l,k,j,i)
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contrib = dabs(new - ref)
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accu += contrib
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if(contrib .gt. thr) then
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print*, ' problem in three_e_4_idx_exch23_bi_ort'
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print*, l, k, j, i
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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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print*, ' accu on three_e_4_idx_exch23_bi_ort = ', accu / dble(mo_num)**4
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! ---
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return
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end
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@ -54,7 +54,7 @@ BEGIN_PROVIDER [ double precision, mo_v_ki_bi_ortho_erf_rk_cst_mu_transp, (n_poi
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enddo
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enddo
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! FREE mo_v_ki_bi_ortho_erf_rk_cst_mu
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!FREE mo_v_ki_bi_ortho_erf_rk_cst_mu
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END_PROVIDER
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@ -124,6 +124,8 @@ BEGIN_PROVIDER [ double precision, int2_grad1_u12_ao_transp, (ao_num, ao_num, 3,
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enddo
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enddo
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FREE int2_grad1_u12_ao_test
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else
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PROVIDE int2_grad1_u12_ao
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@ -138,10 +140,13 @@ BEGIN_PROVIDER [ double precision, int2_grad1_u12_ao_transp, (ao_num, ao_num, 3,
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enddo
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enddo
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FREE int2_grad1_u12_ao
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endif
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call wall_time(wall1)
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print *, ' wall time for int2_grad1_u12_ao_transp ', wall1 - wall0
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call print_memory_usage()
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END_PROVIDER
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@ -150,7 +155,7 @@ END_PROVIDER
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BEGIN_PROVIDER [ double precision, int2_grad1_u12_bimo_transp, (mo_num, mo_num, 3, n_points_final_grid)]
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implicit none
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integer :: ipoint
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integer :: ipoint
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double precision :: wall0, wall1
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PROVIDE mo_l_coef mo_r_coef
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@ -177,6 +182,7 @@ BEGIN_PROVIDER [ double precision, int2_grad1_u12_bimo_transp, (mo_num, mo_num,
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!call wall_time(wall1)
|
||||
!print *, ' Wall time for providing int2_grad1_u12_bimo_transp',wall1 - wall0
|
||||
!call print_memory_usage()
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
@ -185,7 +191,11 @@ END_PROVIDER
|
||||
BEGIN_PROVIDER [ double precision, int2_grad1_u12_bimo_t, (n_points_final_grid, 3, mo_num, mo_num)]
|
||||
|
||||
implicit none
|
||||
integer :: i, j, ipoint
|
||||
integer :: i, j, ipoint
|
||||
double precision :: wall0, wall1
|
||||
|
||||
!call wall_time(wall0)
|
||||
!print *, ' Providing int2_grad1_u12_bimo_t ...'
|
||||
|
||||
PROVIDE mo_l_coef mo_r_coef
|
||||
PROVIDE int2_grad1_u12_bimo_transp
|
||||
@ -200,6 +210,12 @@ BEGIN_PROVIDER [ double precision, int2_grad1_u12_bimo_t, (n_points_final_grid,
|
||||
enddo
|
||||
enddo
|
||||
|
||||
FREE int2_grad1_u12_bimo_transp
|
||||
|
||||
!call wall_time(wall1)
|
||||
!print *, ' wall time for int2_grad1_u12_bimo_t,', wall1 - wall0
|
||||
!call print_memory_usage()
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
! ---
|
||||
|
@ -23,11 +23,11 @@ BEGIN_PROVIDER [ double precision, three_e_3_idx_direct_bi_ort, (mo_num, mo_num,
|
||||
|
||||
provide mos_r_in_r_array_transp mos_l_in_r_array_transp
|
||||
|
||||
!$OMP PARALLEL &
|
||||
!$OMP DEFAULT (NONE) &
|
||||
!$OMP PRIVATE (i,j,m,integral) &
|
||||
!$OMP SHARED (mo_num,three_e_3_idx_direct_bi_ort)
|
||||
!$OMP DO SCHEDULE (dynamic)
|
||||
!$OMP PARALLEL &
|
||||
!$OMP DEFAULT (NONE) &
|
||||
!$OMP PRIVATE (i,j,m,integral) &
|
||||
!$OMP SHARED (mo_num,three_e_3_idx_direct_bi_ort)
|
||||
!$OMP DO SCHEDULE (dynamic)
|
||||
do i = 1, mo_num
|
||||
do j = 1, mo_num
|
||||
do m = j, mo_num
|
||||
@ -36,8 +36,8 @@ BEGIN_PROVIDER [ double precision, three_e_3_idx_direct_bi_ort, (mo_num, mo_num,
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END DO
|
||||
!$OMP END PARALLEL
|
||||
!$OMP END DO
|
||||
!$OMP END PARALLEL
|
||||
|
||||
do i = 1, mo_num
|
||||
do j = 1, mo_num
|
||||
@ -49,6 +49,7 @@ BEGIN_PROVIDER [ double precision, three_e_3_idx_direct_bi_ort, (mo_num, mo_num,
|
||||
|
||||
call wall_time(wall1)
|
||||
print *, ' wall time for three_e_3_idx_direct_bi_ort', wall1 - wall0
|
||||
call print_memory_usage()
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
@ -102,6 +103,7 @@ BEGIN_PROVIDER [ double precision, three_e_3_idx_cycle_1_bi_ort, (mo_num, mo_num
|
||||
|
||||
call wall_time(wall1)
|
||||
print *, ' wall time for three_e_3_idx_cycle_1_bi_ort', wall1 - wall0
|
||||
call print_memory_usage()
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
@ -155,6 +157,7 @@ BEGIN_PROVIDER [ double precision, three_e_3_idx_cycle_2_bi_ort, (mo_num, mo_num
|
||||
|
||||
call wall_time(wall1)
|
||||
print *, ' wall time for three_e_3_idx_cycle_2_bi_ort', wall1 - wall0
|
||||
call print_memory_usage()
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
@ -208,6 +211,7 @@ BEGIN_PROVIDER [ double precision, three_e_3_idx_exch23_bi_ort, (mo_num, mo_num,
|
||||
|
||||
call wall_time(wall1)
|
||||
print *, ' wall time for three_e_3_idx_exch23_bi_ort', wall1 - wall0
|
||||
call print_memory_usage()
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
@ -261,6 +265,7 @@ BEGIN_PROVIDER [ double precision, three_e_3_idx_exch13_bi_ort, (mo_num, mo_num,
|
||||
|
||||
call wall_time(wall1)
|
||||
print *, ' wall time for three_e_3_idx_exch13_bi_ort', wall1 - wall0
|
||||
call print_memory_usage()
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
@ -306,6 +311,7 @@ BEGIN_PROVIDER [ double precision, three_e_3_idx_exch12_bi_ort, (mo_num, mo_num,
|
||||
|
||||
call wall_time(wall1)
|
||||
print *, ' wall time for three_e_3_idx_exch12_bi_ort', wall1 - wall0
|
||||
call print_memory_usage()
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
@ -359,6 +365,7 @@ BEGIN_PROVIDER [ double precision, three_e_3_idx_exch12_bi_ort_new, (mo_num, mo_
|
||||
|
||||
call wall_time(wall1)
|
||||
print *, ' wall time for three_e_3_idx_exch12_bi_ort_new', wall1 - wall0
|
||||
call print_memory_usage()
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
@ -1,282 +1,482 @@
|
||||
|
||||
! ---
|
||||
|
||||
BEGIN_PROVIDER [ double precision, three_e_4_idx_direct_bi_ort, (mo_num, mo_num, mo_num, mo_num)]
|
||||
BEGIN_PROVIDER [ double precision, three_e_4_idx_direct_bi_ort , (mo_num, mo_num, mo_num, mo_num)]
|
||||
&BEGIN_PROVIDER [ double precision, three_e_4_idx_exch13_bi_ort , (mo_num, mo_num, mo_num, mo_num)]
|
||||
&BEGIN_PROVIDER [ double precision, three_e_4_idx_cycle_1_bi_ort, (mo_num, mo_num, mo_num, mo_num)]
|
||||
!&BEGIN_PROVIDER [ double precision, three_e_4_idx_exch12_bi_ort , (mo_num, mo_num, mo_num, mo_num)]
|
||||
!&BEGIN_PROVIDER [ double precision, three_e_4_idx_cycle_2_bi_ort, (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(m,j,k,i) = <mjk|-L|mji> ::: notice that i is the RIGHT MO and k is the LEFT MO
|
||||
! three_e_4_idx_direct_bi_ort (m,j,k,i) = < m j k | -L | m j i > ::: notice that i is the RIGHT MO and k is the LEFT MO
|
||||
! three_e_4_idx_exch13_bi_ort (m,j,k,i) = < m j k | -L | i j m > ::: notice that i is the RIGHT MO and k is the LEFT MO
|
||||
! three_e_4_idx_exch12_bi_ort (m,j,k,i) = < m j k | -L | m i j > ::: notice that i is the RIGHT MO and k is the LEFT MO
|
||||
! = three_e_4_idx_exch13_bi_ort (j,m,k,i)
|
||||
! three_e_4_idx_cycle_1_bi_ort(m,j,k,i) = < m j k | -L | j i m > ::: notice that i is the RIGHT MO and k is the LEFT MO
|
||||
! three_e_4_idx_cycle_2_bi_ort(m,j,k,i) = < m j k | -L | i m j > ::: notice that i is the RIGHT MO and k is the LEFT MO
|
||||
! = three_e_4_idx_cycle_1_bi_ort(j,m,k,i)
|
||||
!
|
||||
! 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
|
||||
! notice the -1 sign: in this way three_e_4_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 = 0.d0
|
||||
print *, ' Providing the three_e_4_idx_direct_bi_ort ...'
|
||||
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)
|
||||
!$OMP DO SCHEDULE (dynamic) COLLAPSE(2)
|
||||
do i = 1, mo_num
|
||||
do k = 1, mo_num
|
||||
do j = 1, mo_num
|
||||
do m = 1, mo_num
|
||||
call give_integrals_3_body_bi_ort(m, j, k, m, j, i, integral)
|
||||
three_e_4_idx_direct_bi_ort(m,j,k,i) = -1.d0 * integral
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END DO
|
||||
!$OMP END PARALLEL
|
||||
|
||||
call wall_time(wall1)
|
||||
print *, ' wall time for three_e_4_idx_direct_bi_ort', wall1 - wall0
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
! ---
|
||||
|
||||
BEGIN_PROVIDER [ double precision, three_e_4_idx_cycle_1_bi_ort, (mo_num, mo_num, mo_num, mo_num)]
|
||||
|
||||
BEGIN_DOC
|
||||
!
|
||||
! matrix element of the -L three-body operator FOR THE FIRST CYCLIC PERMUTATION TERMS OF SINGLE EXCITATIONS AND BI ORTHO MOs
|
||||
!
|
||||
! three_e_4_idx_cycle_1_bi_ort(m,j,k,i) = <mjk|-L|jim> ::: notice that i is the RIGHT MO and k is the LEFT MO
|
||||
!
|
||||
! notice the -1 sign: in this way three_e_3_idx_direct_bi_ort can be directly used to compute Slater rules with a + sign
|
||||
! three_e_4_idx_direct_bi_ort (m,j,k,i) : Lk Ri Imm Ijj + Lj Rj Imm Iki + Lm Rm Ijj Iki
|
||||
! three_e_4_idx_exch13_bi_ort (m,j,k,i) : Lk Rm Imi Ijj + Lj Rj Imi Ikm + Lm Ri Ijj Ikm
|
||||
! three_e_4_idx_cycle_1_bi_ort(m,j,k,i) : Lk Rm Imj Iji + Lj Ri Imj Ikm + Lm Rj Iji Ikm
|
||||
!
|
||||
END_DOC
|
||||
|
||||
implicit none
|
||||
integer :: i, j, k, m
|
||||
double precision :: integral, wall1, wall0
|
||||
integer :: ipoint, i, j, k, l, m
|
||||
double precision :: wall1, wall0
|
||||
double precision, allocatable :: tmp1(:,:,:,:), tmp2(:,:,:,:), tmp3(:,:,:,:)
|
||||
double precision, allocatable :: tmp_4d(:,:,:,:)
|
||||
double precision, allocatable :: tmp4(:,:,:)
|
||||
double precision, allocatable :: tmp5(:,:)
|
||||
double precision, allocatable :: tmp_3d(:,:,:)
|
||||
|
||||
three_e_4_idx_cycle_1_bi_ort = 0.d0
|
||||
print *, ' Providing the three_e_4_idx_cycle_1_bi_ort ...'
|
||||
print *, ' Providing the three_e_4_idx_bi_ort ...'
|
||||
call wall_time(wall0)
|
||||
|
||||
provide mos_r_in_r_array_transp mos_l_in_r_array_transp
|
||||
|
||||
!$OMP PARALLEL &
|
||||
!$OMP DEFAULT (NONE) &
|
||||
!$OMP PRIVATE (i,j,k,m,integral) &
|
||||
!$OMP SHARED (mo_num,three_e_4_idx_cycle_1_bi_ort)
|
||||
!$OMP DO SCHEDULE (dynamic) COLLAPSE(2)
|
||||
|
||||
allocate(tmp_4d(mo_num,mo_num,mo_num,mo_num))
|
||||
|
||||
allocate(tmp1(n_points_final_grid,3,mo_num,mo_num))
|
||||
allocate(tmp2(n_points_final_grid,3,mo_num,mo_num))
|
||||
allocate(tmp3(n_points_final_grid,3,mo_num,mo_num))
|
||||
|
||||
!$OMP PARALLEL &
|
||||
!$OMP DEFAULT (NONE) &
|
||||
!$OMP PRIVATE (i, l, ipoint) &
|
||||
!$OMP SHARED (mo_num, n_points_final_grid, &
|
||||
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
|
||||
!$OMP int2_grad1_u12_bimo_t, final_weight_at_r_vector, &
|
||||
!$OMP tmp1, tmp2, tmp3)
|
||||
!$OMP DO 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(m,j,k,i) = -1.d0 * integral
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END DO
|
||||
!$OMP END PARALLEL
|
||||
do l = 1, mo_num
|
||||
do ipoint = 1, n_points_final_grid
|
||||
|
||||
call wall_time(wall1)
|
||||
print *, ' wall time for three_e_4_idx_cycle_1_bi_ort', wall1 - wall0
|
||||
tmp1(ipoint,1,l,i) = int2_grad1_u12_bimo_t(ipoint,1,l,l) * mos_l_in_r_array_transp(ipoint,i) * final_weight_at_r_vector(ipoint)
|
||||
tmp1(ipoint,2,l,i) = int2_grad1_u12_bimo_t(ipoint,2,l,l) * mos_l_in_r_array_transp(ipoint,i) * final_weight_at_r_vector(ipoint)
|
||||
tmp1(ipoint,3,l,i) = int2_grad1_u12_bimo_t(ipoint,3,l,l) * mos_l_in_r_array_transp(ipoint,i) * final_weight_at_r_vector(ipoint)
|
||||
|
||||
END_PROVIDER
|
||||
tmp2(ipoint,1,l,i) = int2_grad1_u12_bimo_t(ipoint,1,l,l) * mos_r_in_r_array_transp(ipoint,i)
|
||||
tmp2(ipoint,2,l,i) = int2_grad1_u12_bimo_t(ipoint,2,l,l) * mos_r_in_r_array_transp(ipoint,i)
|
||||
tmp2(ipoint,3,l,i) = int2_grad1_u12_bimo_t(ipoint,3,l,l) * mos_r_in_r_array_transp(ipoint,i)
|
||||
|
||||
! --
|
||||
|
||||
BEGIN_PROVIDER [ double precision, three_e_4_idx_cycle_2_bi_ort, (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(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 = 0.d0
|
||||
print *, ' Providing the three_e_4_idx_cycle_2_bi_ort ...'
|
||||
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)
|
||||
!$OMP DO SCHEDULE (dynamic) COLLAPSE(2)
|
||||
do i = 1, mo_num
|
||||
do k = 1, mo_num
|
||||
do j = 1, mo_num
|
||||
do m = 1, mo_num
|
||||
call give_integrals_3_body_bi_ort(m, j, k, i, m, j, integral)
|
||||
three_e_4_idx_cycle_2_bi_ort(m,j,k,i) = -1.d0 * integral
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END DO
|
||||
!$OMP END PARALLEL
|
||||
|
||||
call wall_time(wall1)
|
||||
print *, ' wall time for three_e_4_idx_cycle_2_bi_ort', wall1 - wall0
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
! ---
|
||||
|
||||
BEGIN_PROVIDER [ double precision, three_e_4_idx_exch23_bi_ort, (mo_num, mo_num, mo_num, mo_num)]
|
||||
|
||||
BEGIN_DOC
|
||||
!
|
||||
! matrix element of the -L three-body operator FOR THE DIRECT TERMS OF SINGLE EXCITATIONS AND BI ORTHO MOs
|
||||
!
|
||||
! three_e_4_idx_exch23_bi_ort(m,j,k,i) = <mjk|-L|jmi> ::: notice that i is the RIGHT MO and k is the LEFT MO
|
||||
!
|
||||
! notice the -1 sign: in this way three_e_3_idx_direct_bi_ort can be directly used to compute Slater rules with a + sign
|
||||
!
|
||||
END_DOC
|
||||
|
||||
implicit none
|
||||
integer :: i, j, k, m
|
||||
double precision :: integral, wall1, wall0
|
||||
|
||||
three_e_4_idx_exch23_bi_ort = 0.d0
|
||||
print *, ' Providing the three_e_4_idx_exch23_bi_ort ...'
|
||||
call wall_time(wall0)
|
||||
|
||||
provide mos_r_in_r_array_transp mos_l_in_r_array_transp
|
||||
|
||||
!$OMP PARALLEL &
|
||||
!$OMP DEFAULT (NONE) &
|
||||
!$OMP PRIVATE (i,j,k,m,integral) &
|
||||
!$OMP SHARED (mo_num,three_e_4_idx_exch23_bi_ort)
|
||||
!$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(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', wall1 - wall0
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
! ---
|
||||
|
||||
BEGIN_PROVIDER [ double precision, three_e_4_idx_exch13_bi_ort, (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(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 = 0.d0
|
||||
print *, ' Providing the three_e_4_idx_exch13_bi_ort ...'
|
||||
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)
|
||||
!$OMP DO SCHEDULE (dynamic) COLLAPSE(2)
|
||||
do i = 1, mo_num
|
||||
do k = 1, mo_num
|
||||
do j = 1, mo_num
|
||||
do m = 1, mo_num
|
||||
call give_integrals_3_body_bi_ort(m, j, k, i, j, m, integral)
|
||||
three_e_4_idx_exch13_bi_ort(m,j,k,i) = -1.d0 * integral
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END DO
|
||||
!$OMP END PARALLEL
|
||||
|
||||
call wall_time(wall1)
|
||||
print *, ' wall time for three_e_4_idx_exch13_bi_ort', wall1 - wall0
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
! ---
|
||||
|
||||
BEGIN_PROVIDER [ double precision, three_e_4_idx_exch12_bi_ort, (mo_num, mo_num, mo_num, mo_num)]
|
||||
|
||||
BEGIN_DOC
|
||||
!
|
||||
! matrix element of the -L three-body operator FOR THE DIRECT TERMS OF SINGLE EXCITATIONS AND BI ORTHO MOs
|
||||
!
|
||||
! three_e_4_idx_exch12_bi_ort(m,j,k,i) = <mjk|-L|mij> ::: notice that i is the RIGHT MO and k is the LEFT MO
|
||||
!
|
||||
! notice the -1 sign: in this way three_e_3_idx_direct_bi_ort can be directly used to compute Slater rules with a + sign
|
||||
!
|
||||
END_DOC
|
||||
|
||||
implicit none
|
||||
integer :: i, j, k, m
|
||||
double precision :: integral, wall1, wall0
|
||||
|
||||
three_e_4_idx_exch12_bi_ort = 0.d0
|
||||
print *, ' Providing the three_e_4_idx_exch12_bi_ort ...'
|
||||
call wall_time(wall0)
|
||||
|
||||
provide mos_r_in_r_array_transp mos_l_in_r_array_transp
|
||||
|
||||
!$OMP PARALLEL &
|
||||
!$OMP DEFAULT (NONE) &
|
||||
!$OMP PRIVATE (i,j,k,m,integral) &
|
||||
!$OMP SHARED (mo_num,three_e_4_idx_exch12_bi_ort)
|
||||
!$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(m,j,k,i) = -1.d0 * integral
|
||||
enddo
|
||||
tmp3(ipoint,1,l,i) = int2_grad1_u12_bimo_t(ipoint,1,l,i) * mos_r_in_r_array_transp(ipoint,l)
|
||||
tmp3(ipoint,2,l,i) = int2_grad1_u12_bimo_t(ipoint,2,l,i) * mos_r_in_r_array_transp(ipoint,l)
|
||||
tmp3(ipoint,3,l,i) = int2_grad1_u12_bimo_t(ipoint,3,l,i) * mos_r_in_r_array_transp(ipoint,l)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END DO
|
||||
!$OMP END PARALLEL
|
||||
|
||||
call dgemm( 'T', 'N', mo_num*mo_num, mo_num*mo_num, 3*n_points_final_grid, 1.d0 &
|
||||
, tmp1, 3*n_points_final_grid, tmp2, 3*n_points_final_grid &
|
||||
, 0.d0, tmp_4d, mo_num*mo_num)
|
||||
|
||||
!$OMP PARALLEL DO PRIVATE(i,j,k,m)
|
||||
do i = 1, mo_num
|
||||
do k = 1, mo_num
|
||||
do j = 1, mo_num
|
||||
do m = 1, mo_num
|
||||
three_e_4_idx_direct_bi_ort(m,j,k,i) = -tmp_4d(m,k,j,i)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END PARALLEL DO
|
||||
|
||||
call dgemm( 'T', 'N', mo_num*mo_num, mo_num*mo_num, 3*n_points_final_grid, 1.d0 &
|
||||
, tmp3, 3*n_points_final_grid, tmp1, 3*n_points_final_grid &
|
||||
, 0.d0, tmp_4d, mo_num*mo_num)
|
||||
|
||||
deallocate(tmp1)
|
||||
|
||||
!$OMP PARALLEL DO PRIVATE(i,j,k,m)
|
||||
do i = 1, mo_num
|
||||
do k = 1, mo_num
|
||||
do j = 1, mo_num
|
||||
do m = 1, mo_num
|
||||
three_e_4_idx_exch13_bi_ort(m,j,k,i) = -tmp_4d(m,i,j,k)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END PARALLEL DO
|
||||
|
||||
|
||||
|
||||
!$OMP PARALLEL &
|
||||
!$OMP DEFAULT (NONE) &
|
||||
!$OMP PRIVATE (i, l, ipoint) &
|
||||
!$OMP SHARED (mo_num, n_points_final_grid, &
|
||||
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
|
||||
!$OMP int2_grad1_u12_bimo_t, final_weight_at_r_vector, &
|
||||
!$OMP tmp1)
|
||||
!$OMP DO COLLAPSE(2)
|
||||
do i = 1, mo_num
|
||||
do l = 1, mo_num
|
||||
do ipoint = 1, n_points_final_grid
|
||||
tmp1(ipoint,1,l,i) = int2_grad1_u12_bimo_t(ipoint,1,i,l) * mos_l_in_r_array_transp(ipoint,l) * final_weight_at_r_vector(ipoint)
|
||||
tmp1(ipoint,2,l,i) = int2_grad1_u12_bimo_t(ipoint,2,i,l) * mos_l_in_r_array_transp(ipoint,l) * final_weight_at_r_vector(ipoint)
|
||||
tmp1(ipoint,3,l,i) = int2_grad1_u12_bimo_t(ipoint,3,i,l) * mos_l_in_r_array_transp(ipoint,l) * final_weight_at_r_vector(ipoint)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END DO
|
||||
!$OMP END PARALLEL
|
||||
|
||||
call dgemm( 'T', 'N', mo_num*mo_num, mo_num*mo_num, 3*n_points_final_grid, 1.d0 &
|
||||
, tmp1, 3*n_points_final_grid, tmp2, 3*n_points_final_grid &
|
||||
, 0.d0, tmp_4d, mo_num*mo_num)
|
||||
|
||||
deallocate(tmp2)
|
||||
|
||||
!$OMP PARALLEL DO PRIVATE(i,j,k,m)
|
||||
do i = 1, mo_num
|
||||
do k = 1, mo_num
|
||||
do j = 1, mo_num
|
||||
do m = 1, mo_num
|
||||
three_e_4_idx_exch13_bi_ort(m,j,k,i) = three_e_4_idx_exch13_bi_ort(m,j,k,i) - tmp_4d(m,k,j,i)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END PARALLEL DO
|
||||
|
||||
call dgemm( 'T', 'N', mo_num*mo_num, mo_num*mo_num, 3*n_points_final_grid, 1.d0 &
|
||||
, tmp1, 3*n_points_final_grid, tmp3, 3*n_points_final_grid &
|
||||
, 0.d0, tmp_4d, mo_num*mo_num)
|
||||
|
||||
deallocate(tmp3)
|
||||
|
||||
!$OMP PARALLEL DO PRIVATE(i,j,k,m)
|
||||
do i = 1, mo_num
|
||||
do k = 1, mo_num
|
||||
do j = 1, mo_num
|
||||
do m = 1, mo_num
|
||||
three_e_4_idx_cycle_1_bi_ort(m,j,k,i) = -tmp_4d(m,k,j,i)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END PARALLEL DO
|
||||
|
||||
|
||||
|
||||
!$OMP PARALLEL &
|
||||
!$OMP DEFAULT (NONE) &
|
||||
!$OMP PRIVATE (i, l, ipoint) &
|
||||
!$OMP SHARED (mo_num, n_points_final_grid, &
|
||||
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
|
||||
!$OMP int2_grad1_u12_bimo_t, final_weight_at_r_vector, &
|
||||
!$OMP tmp1)
|
||||
!$OMP DO COLLAPSE(2)
|
||||
do i = 1, mo_num
|
||||
do l = 1, mo_num
|
||||
do ipoint = 1, n_points_final_grid
|
||||
tmp1(ipoint,1,l,i) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,1,l,l) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,i)
|
||||
tmp1(ipoint,2,l,i) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,2,l,l) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,i)
|
||||
tmp1(ipoint,3,l,i) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,3,l,l) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,i)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END DO
|
||||
!$OMP END PARALLEL
|
||||
|
||||
call dgemm( 'T', 'N', mo_num*mo_num, mo_num*mo_num, 3*n_points_final_grid, 1.d0 &
|
||||
, tmp1, 3*n_points_final_grid, int2_grad1_u12_bimo_t, 3*n_points_final_grid &
|
||||
, 0.d0, tmp_4d, mo_num*mo_num)
|
||||
|
||||
deallocate(tmp1)
|
||||
|
||||
!$OMP PARALLEL DO PRIVATE(i,j,k,m)
|
||||
do i = 1, mo_num
|
||||
do k = 1, mo_num
|
||||
do j = 1, mo_num
|
||||
do m = 1, mo_num
|
||||
three_e_4_idx_direct_bi_ort(m,j,k,i) = three_e_4_idx_direct_bi_ort(m,j,k,i) - tmp_4d(m,j,k,i) - tmp_4d(j,m,k,i)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END PARALLEL DO
|
||||
|
||||
deallocate(tmp_4d)
|
||||
|
||||
|
||||
allocate(tmp_3d(mo_num,mo_num,mo_num))
|
||||
allocate(tmp5(n_points_final_grid,mo_num))
|
||||
|
||||
!$OMP PARALLEL &
|
||||
!$OMP DEFAULT (NONE) &
|
||||
!$OMP PRIVATE (i, ipoint) &
|
||||
!$OMP SHARED (mo_num, n_points_final_grid, &
|
||||
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
|
||||
!$OMP final_weight_at_r_vector, &
|
||||
!$OMP tmp5)
|
||||
!$OMP DO
|
||||
do i = 1, mo_num
|
||||
do ipoint = 1, n_points_final_grid
|
||||
tmp5(ipoint,i) = final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,i)
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END DO
|
||||
!$OMP END PARALLEL
|
||||
|
||||
|
||||
allocate(tmp4(n_points_final_grid,mo_num,mo_num))
|
||||
|
||||
do m = 1, mo_num
|
||||
|
||||
!$OMP PARALLEL &
|
||||
!$OMP DEFAULT (NONE) &
|
||||
!$OMP PRIVATE (i, k, ipoint) &
|
||||
!$OMP SHARED (mo_num, n_points_final_grid, m, &
|
||||
!$OMP int2_grad1_u12_bimo_t, &
|
||||
!$OMP tmp4)
|
||||
!$OMP DO COLLAPSE(2)
|
||||
do i = 1, mo_num
|
||||
do k = 1, mo_num
|
||||
do ipoint = 1, n_points_final_grid
|
||||
|
||||
tmp4(ipoint,k,i) = int2_grad1_u12_bimo_t(ipoint,1,k,m) * int2_grad1_u12_bimo_t(ipoint,1,m,i) &
|
||||
+ int2_grad1_u12_bimo_t(ipoint,2,k,m) * int2_grad1_u12_bimo_t(ipoint,2,m,i) &
|
||||
+ int2_grad1_u12_bimo_t(ipoint,3,k,m) * int2_grad1_u12_bimo_t(ipoint,3,m,i)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END DO
|
||||
!$OMP END PARALLEL
|
||||
|
||||
call dgemm( 'T', 'N', mo_num, mo_num*mo_num, n_points_final_grid, 1.d0 &
|
||||
, tmp5, n_points_final_grid, tmp4, n_points_final_grid &
|
||||
, 0.d0, tmp_3d, mo_num)
|
||||
|
||||
!$OMP PARALLEL DO PRIVATE(i,j,k)
|
||||
do i = 1, mo_num
|
||||
do k = 1, mo_num
|
||||
do j = 1, mo_num
|
||||
three_e_4_idx_exch13_bi_ort(m,j,k,i) = three_e_4_idx_exch13_bi_ort(m,j,k,i) - tmp_3d(j,k,i)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END PARALLEL DO
|
||||
|
||||
|
||||
|
||||
!$OMP PARALLEL &
|
||||
!$OMP DEFAULT (NONE) &
|
||||
!$OMP PRIVATE (j, k, ipoint) &
|
||||
!$OMP SHARED (mo_num, n_points_final_grid, m, &
|
||||
!$OMP mos_l_in_r_array_transp, &
|
||||
!$OMP int2_grad1_u12_bimo_t, final_weight_at_r_vector, &
|
||||
!$OMP tmp4)
|
||||
!$OMP DO COLLAPSE(2)
|
||||
do k = 1, mo_num
|
||||
do j = 1, mo_num
|
||||
do ipoint = 1, n_points_final_grid
|
||||
|
||||
tmp4(ipoint,j,k) = final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,j) &
|
||||
* ( int2_grad1_u12_bimo_t(ipoint,1,m,j) * int2_grad1_u12_bimo_t(ipoint,1,k,m) &
|
||||
+ int2_grad1_u12_bimo_t(ipoint,2,m,j) * int2_grad1_u12_bimo_t(ipoint,2,k,m) &
|
||||
+ int2_grad1_u12_bimo_t(ipoint,3,m,j) * int2_grad1_u12_bimo_t(ipoint,3,k,m) )
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END DO
|
||||
!$OMP END PARALLEL
|
||||
|
||||
call dgemm( 'T', 'N', mo_num*mo_num, mo_num, n_points_final_grid, 1.d0 &
|
||||
, tmp4, n_points_final_grid, mos_r_in_r_array_transp, n_points_final_grid &
|
||||
, 0.d0, tmp_3d, mo_num*mo_num)
|
||||
|
||||
!$OMP PARALLEL DO PRIVATE(i,j,k)
|
||||
do i = 1, mo_num
|
||||
do k = 1, mo_num
|
||||
do j = 1, mo_num
|
||||
three_e_4_idx_cycle_1_bi_ort(m,j,k,i) = three_e_4_idx_cycle_1_bi_ort(m,j,k,i) - tmp_3d(j,k,i)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END PARALLEL DO
|
||||
|
||||
enddo
|
||||
|
||||
deallocate(tmp5)
|
||||
deallocate(tmp_3d)
|
||||
|
||||
|
||||
|
||||
do i = 1, mo_num
|
||||
|
||||
!$OMP PARALLEL &
|
||||
!$OMP DEFAULT (NONE) &
|
||||
!$OMP PRIVATE (m, j, ipoint) &
|
||||
!$OMP SHARED (mo_num, n_points_final_grid, i, &
|
||||
!$OMP mos_r_in_r_array_transp, &
|
||||
!$OMP int2_grad1_u12_bimo_t, final_weight_at_r_vector, &
|
||||
!$OMP tmp4)
|
||||
!$OMP DO COLLAPSE(2)
|
||||
do j = 1, mo_num
|
||||
do m = 1, mo_num
|
||||
do ipoint = 1, n_points_final_grid
|
||||
|
||||
tmp4(ipoint,m,j) = final_weight_at_r_vector(ipoint) * mos_r_in_r_array_transp(ipoint,m) &
|
||||
* ( int2_grad1_u12_bimo_t(ipoint,1,m,j) * int2_grad1_u12_bimo_t(ipoint,1,j,i) &
|
||||
+ int2_grad1_u12_bimo_t(ipoint,2,m,j) * int2_grad1_u12_bimo_t(ipoint,2,j,i) &
|
||||
+ int2_grad1_u12_bimo_t(ipoint,3,m,j) * int2_grad1_u12_bimo_t(ipoint,3,j,i) )
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END DO
|
||||
!$OMP END PARALLEL
|
||||
|
||||
call dgemm( 'T', 'N', mo_num*mo_num, mo_num, n_points_final_grid, -1.d0 &
|
||||
, tmp4, n_points_final_grid, mos_l_in_r_array_transp, n_points_final_grid &
|
||||
, 1.d0, three_e_4_idx_cycle_1_bi_ort(1,1,1,i), mo_num*mo_num)
|
||||
|
||||
enddo
|
||||
|
||||
deallocate(tmp4)
|
||||
|
||||
|
||||
! !$OMP PARALLEL DO PRIVATE(i,j,k,m)
|
||||
! do i = 1, mo_num
|
||||
! do k = 1, mo_num
|
||||
! do j = 1, mo_num
|
||||
! do m = 1, mo_num
|
||||
! three_e_4_idx_exch12_bi_ort (m,j,k,i) = three_e_4_idx_exch13_bi_ort (j,m,k,i)
|
||||
! three_e_4_idx_cycle_2_bi_ort(m,j,k,i) = three_e_4_idx_cycle_1_bi_ort(j,m,k,i)
|
||||
! enddo
|
||||
! enddo
|
||||
! enddo
|
||||
! enddo
|
||||
! !$OMP END PARALLEL DO
|
||||
|
||||
|
||||
call wall_time(wall1)
|
||||
print *, ' wall time for three_e_4_idx_exch12_bi_ort', wall1 - wall0
|
||||
print *, ' wall time for three_e_4_idx_bi_ort', wall1 - wall0
|
||||
call print_memory_usage()
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
! ---
|
||||
|
||||
BEGIN_PROVIDER [ double precision, three_e_4_idx_exch23_bi_ort , (mo_num, mo_num, mo_num, mo_num)]
|
||||
|
||||
BEGIN_DOC
|
||||
!
|
||||
! matrix element of the -L three-body operator FOR THE DIRECT TERMS OF SINGLE EXCITATIONS AND BI ORTHO MOs
|
||||
!
|
||||
! three_e_4_idx_exch23_bi_ort (m,j,k,i) = < m j k | -L | j m i > ::: notice that i is the RIGHT MO and k is the LEFT MO
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||||
!
|
||||
! notice the -1 sign: in this way three_e_4_idx_direct_bi_ort can be directly used to compute Slater rules with a + sign
|
||||
!
|
||||
! three_e_4_idx_exch23_bi_ort (m,j,k,i) : Lk Ri Imj Ijm + Lj Rm Imj Iki + Lm Rj Ijm Iki
|
||||
!
|
||||
END_DOC
|
||||
|
||||
implicit none
|
||||
integer :: i, j, k, l, m, ipoint
|
||||
double precision :: wall1, wall0
|
||||
double precision, allocatable :: tmp1(:,:,:,:), tmp_4d(:,:,:,:)
|
||||
double precision, allocatable :: tmp5(:,:,:), tmp6(:,:,:)
|
||||
|
||||
print *, ' Providing the three_e_4_idx_exch23_bi_ort ...'
|
||||
call wall_time(wall0)
|
||||
|
||||
provide mos_r_in_r_array_transp mos_l_in_r_array_transp
|
||||
|
||||
|
||||
allocate(tmp5(n_points_final_grid,mo_num,mo_num))
|
||||
allocate(tmp6(n_points_final_grid,mo_num,mo_num))
|
||||
|
||||
!$OMP PARALLEL &
|
||||
!$OMP DEFAULT (NONE) &
|
||||
!$OMP PRIVATE (i, l, ipoint) &
|
||||
!$OMP SHARED (mo_num, n_points_final_grid, &
|
||||
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
|
||||
!$OMP int2_grad1_u12_bimo_t, final_weight_at_r_vector, &
|
||||
!$OMP tmp5, tmp6)
|
||||
!$OMP DO COLLAPSE(2)
|
||||
do i = 1, mo_num
|
||||
do l = 1, mo_num
|
||||
do ipoint = 1, n_points_final_grid
|
||||
|
||||
tmp5(ipoint,l,i) = int2_grad1_u12_bimo_t(ipoint,1,l,i) * int2_grad1_u12_bimo_t(ipoint,1,i,l) &
|
||||
+ int2_grad1_u12_bimo_t(ipoint,2,l,i) * int2_grad1_u12_bimo_t(ipoint,2,i,l) &
|
||||
+ int2_grad1_u12_bimo_t(ipoint,3,l,i) * int2_grad1_u12_bimo_t(ipoint,3,i,l)
|
||||
|
||||
tmp6(ipoint,l,i) = final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,l) * mos_r_in_r_array_transp(ipoint,i)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END DO
|
||||
!$OMP END PARALLEL
|
||||
|
||||
call dgemm( 'T', 'N', mo_num*mo_num, mo_num*mo_num, n_points_final_grid, -1.d0 &
|
||||
, tmp5, n_points_final_grid, tmp6, n_points_final_grid &
|
||||
, 0.d0, three_e_4_idx_exch23_bi_ort, mo_num*mo_num)
|
||||
|
||||
deallocate(tmp5)
|
||||
deallocate(tmp6)
|
||||
|
||||
|
||||
allocate(tmp_4d(mo_num,mo_num,mo_num,mo_num))
|
||||
allocate(tmp1(n_points_final_grid,3,mo_num,mo_num))
|
||||
|
||||
!$OMP PARALLEL &
|
||||
!$OMP DEFAULT (NONE) &
|
||||
!$OMP PRIVATE (i, l, ipoint) &
|
||||
!$OMP SHARED (mo_num, n_points_final_grid, &
|
||||
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
|
||||
!$OMP int2_grad1_u12_bimo_t, final_weight_at_r_vector, &
|
||||