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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
|
||||
! !$OMP END PARALLEL DO
|
||||
|
||||
|
||||
call wall_time(wall1)
|
||||
print *, ' wall time for three_e_4_idx_exch12_bi_ort', wall1 - wall0
|
||||
print *, ' wall time for three_e_4_idx_bi_ort', wall1 - wall0
|
||||
call print_memory_usage()
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
! ---
|
||||
|
||||
BEGIN_PROVIDER [ double precision, three_e_4_idx_exch23_bi_ort , (mo_num, mo_num, mo_num, mo_num)]
|
||||
|
||||
BEGIN_DOC
|
||||
!
|
||||
! matrix element of the -L three-body operator FOR THE DIRECT TERMS OF SINGLE EXCITATIONS AND BI ORTHO MOs
|
||||
!
|
||||
! three_e_4_idx_exch23_bi_ort (m,j,k,i) = < m j k | -L | j m i > ::: notice that i is the RIGHT MO and k is the LEFT MO
|
||||
!
|
||||
! notice the -1 sign: in this way three_e_4_idx_direct_bi_ort can be directly used to compute Slater rules with a + sign
|
||||
!
|
||||
! three_e_4_idx_exch23_bi_ort (m,j,k,i) : Lk Ri Imj Ijm + Lj Rm Imj Iki + Lm Rj Ijm Iki
|
||||
!
|
||||
END_DOC
|
||||
|
||||
implicit none
|
||||
integer :: i, j, k, l, m, ipoint
|
||||
double precision :: wall1, wall0
|
||||
double precision, allocatable :: tmp1(:,:,:,:), tmp_4d(:,:,:,:)
|
||||
double precision, allocatable :: tmp5(:,:,:), tmp6(:,:,:)
|
||||
|
||||
print *, ' Providing the three_e_4_idx_exch23_bi_ort ...'
|
||||
call wall_time(wall0)
|
||||
|
||||
provide mos_r_in_r_array_transp mos_l_in_r_array_transp
|
||||
|
||||
|
||||
allocate(tmp5(n_points_final_grid,mo_num,mo_num))
|
||||
allocate(tmp6(n_points_final_grid,mo_num,mo_num))
|
||||
|
||||
!$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, &
|
||||
!$OMP int2_grad1_u12_bimo_t, final_weight_at_r_vector, &
|
||||
!$OMP tmp1)
|
||||
!$OMP DO COLLAPSE(2)
|
||||
do i = 1, mo_num
|
||||
do l = 1, mo_num
|
||||
do ipoint = 1, n_points_final_grid
|
||||
tmp1(ipoint,1,l,i) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,1,l,i) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,l)
|
||||
tmp1(ipoint,2,l,i) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,2,l,i) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,l)
|
||||
tmp1(ipoint,3,l,i) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,3,l,i) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,l)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END DO
|
||||
!$OMP END PARALLEL
|
||||
|
||||
call dgemm( 'T', 'N', mo_num*mo_num, mo_num*mo_num, 3*n_points_final_grid, 1.d0 &
|
||||
, tmp1, 3*n_points_final_grid, int2_grad1_u12_bimo_t, 3*n_points_final_grid &
|
||||
, 0.d0, tmp_4d, mo_num*mo_num)
|
||||
|
||||
deallocate(tmp1)
|
||||
|
||||
!$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_exch23_bi_ort(m,j,k,i) = three_e_4_idx_exch23_bi_ort(m,j,k,i) - tmp_4d(m,j,k,i) - tmp_4d(j,m,k,i)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END PARALLEL DO
|
||||
|
||||
deallocate(tmp_4d)
|
||||
|
||||
|
||||
call wall_time(wall1)
|
||||
print *, ' wall time for three_e_4_idx_exch23_bi_ort', wall1 - wall0
|
||||
call print_memory_usage()
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
290
src/bi_ort_ints/three_body_ijmk_old.irp.f
Normal file
290
src/bi_ort_ints/three_body_ijmk_old.irp.f
Normal file
@ -0,0 +1,290 @@
|
||||
|
||||
! ---
|
||||
|
||||
BEGIN_PROVIDER [ double precision, three_e_4_idx_direct_bi_ort_old, (mo_num, mo_num, mo_num, mo_num)]
|
||||
|
||||
BEGIN_DOC
|
||||
!
|
||||
! matrix element of the -L three-body operator FOR THE DIRECT TERMS OF SINGLE EXCITATIONS AND BI ORTHO MOs
|
||||
!
|
||||
! three_e_4_idx_direct_bi_ort_old(m,j,k,i) = <mjk|-L|mji> ::: notice that i is the RIGHT MO and k is the LEFT MO
|
||||
!
|
||||
! notice the -1 sign: in this way three_e_3_idx_direct_bi_ort can be directly used to compute Slater rules with a + sign
|
||||
!
|
||||
END_DOC
|
||||
|
||||
implicit none
|
||||
integer :: i, j, k, m
|
||||
double precision :: integral, wall1, wall0
|
||||
|
||||
three_e_4_idx_direct_bi_ort_old = 0.d0
|
||||
print *, ' Providing the three_e_4_idx_direct_bi_ort_old ...'
|
||||
call wall_time(wall0)
|
||||
|
||||
provide mos_r_in_r_array_transp mos_l_in_r_array_transp
|
||||
|
||||
!$OMP PARALLEL &
|
||||
!$OMP DEFAULT (NONE) &
|
||||
!$OMP PRIVATE (i,j,k,m,integral) &
|
||||
!$OMP SHARED (mo_num,three_e_4_idx_direct_bi_ort_old)
|
||||
!$OMP DO SCHEDULE (dynamic) COLLAPSE(2)
|
||||
do i = 1, mo_num
|
||||
do k = 1, mo_num
|
||||
do j = 1, mo_num
|
||||
do m = 1, mo_num
|
||||
call give_integrals_3_body_bi_ort(m, j, k, m, j, i, integral)
|
||||
three_e_4_idx_direct_bi_ort_old(m,j,k,i) = -1.d0 * integral
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END DO
|
||||
!$OMP END PARALLEL
|
||||
|
||||
call wall_time(wall1)
|
||||
print *, ' wall time for three_e_4_idx_direct_bi_ort_old', wall1 - wall0
|
||||
call print_memory_usage()
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
! ---
|
||||
|
||||
BEGIN_PROVIDER [ double precision, three_e_4_idx_cycle_1_bi_ort_old, (mo_num, mo_num, mo_num, mo_num)]
|
||||
|
||||
BEGIN_DOC
|
||||
!
|
||||
! matrix element of the -L three-body operator FOR THE FIRST CYCLIC PERMUTATION TERMS OF SINGLE EXCITATIONS AND BI ORTHO MOs
|
||||
!
|
||||
! three_e_4_idx_cycle_1_bi_ort_old(m,j,k,i) = <mjk|-L|jim> ::: notice that i is the RIGHT MO and k is the LEFT MO
|
||||
!
|
||||
! notice the -1 sign: in this way three_e_3_idx_direct_bi_ort can be directly used to compute Slater rules with a + sign
|
||||
!
|
||||
END_DOC
|
||||
|
||||
implicit none
|
||||
integer :: i, j, k, m
|
||||
double precision :: integral, wall1, wall0
|
||||
|
||||
three_e_4_idx_cycle_1_bi_ort_old = 0.d0
|
||||
print *, ' Providing the three_e_4_idx_cycle_1_bi_ort_old ...'
|
||||
call wall_time(wall0)
|
||||
|
||||
provide mos_r_in_r_array_transp mos_l_in_r_array_transp
|
||||
|
||||
!$OMP PARALLEL &
|
||||
!$OMP DEFAULT (NONE) &
|
||||
!$OMP PRIVATE (i,j,k,m,integral) &
|
||||
!$OMP SHARED (mo_num,three_e_4_idx_cycle_1_bi_ort_old)
|
||||
!$OMP DO SCHEDULE (dynamic) COLLAPSE(2)
|
||||
do i = 1, mo_num
|
||||
do k = 1, mo_num
|
||||
do j = 1, mo_num
|
||||
do m = 1, mo_num
|
||||
call give_integrals_3_body_bi_ort(m, j, k, j, i, m, integral)
|
||||
three_e_4_idx_cycle_1_bi_ort_old(m,j,k,i) = -1.d0 * integral
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END DO
|
||||
!$OMP END PARALLEL
|
||||
|
||||
call wall_time(wall1)
|
||||
print *, ' wall time for three_e_4_idx_cycle_1_bi_ort_old', wall1 - wall0
|
||||
call print_memory_usage()
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
! --
|
||||
|
||||
BEGIN_PROVIDER [ double precision, three_e_4_idx_cycle_2_bi_ort_old, (mo_num, mo_num, mo_num, mo_num)]
|
||||
|
||||
BEGIN_DOC
|
||||
!
|
||||
! matrix element of the -L three-body operator FOR THE FIRST CYCLIC PERMUTATION TERMS OF SINGLE EXCITATIONS AND BI ORTHO MOs
|
||||
!
|
||||
! three_e_4_idx_cycle_2_bi_ort_old(m,j,k,i) = <mjk|-L|imj> ::: notice that i is the RIGHT MO and k is the LEFT MO
|
||||
!
|
||||
! notice the -1 sign: in this way three_e_3_idx_direct_bi_ort can be directly used to compute Slater rules with a + sign
|
||||
!
|
||||
END_DOC
|
||||
|
||||
implicit none
|
||||
integer :: i, j, k, m
|
||||
double precision :: integral, wall1, wall0
|
||||
|
||||
three_e_4_idx_cycle_2_bi_ort_old = 0.d0
|
||||
print *, ' Providing the three_e_4_idx_cycle_2_bi_ort_old ...'
|
||||
call wall_time(wall0)
|
||||
|
||||
provide mos_r_in_r_array_transp mos_l_in_r_array_transp
|
||||
|
||||
!$OMP PARALLEL &
|
||||
!$OMP DEFAULT (NONE) &
|
||||
!$OMP PRIVATE (i,j,k,m,integral) &
|
||||
!$OMP SHARED (mo_num,three_e_4_idx_cycle_2_bi_ort_old)
|
||||
!$OMP DO SCHEDULE (dynamic) COLLAPSE(2)
|
||||
do i = 1, mo_num
|
||||
do k = 1, mo_num
|
||||
do j = 1, mo_num
|
||||
do m = 1, mo_num
|
||||
call give_integrals_3_body_bi_ort(m, j, k, i, m, j, integral)
|
||||
three_e_4_idx_cycle_2_bi_ort_old(m,j,k,i) = -1.d0 * integral
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END DO
|
||||
!$OMP END PARALLEL
|
||||
|
||||
call wall_time(wall1)
|
||||
print *, ' wall time for three_e_4_idx_cycle_2_bi_ort_old', wall1 - wall0
|
||||
call print_memory_usage()
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
! ---
|
||||
|
||||
BEGIN_PROVIDER [ double precision, three_e_4_idx_exch23_bi_ort_old, (mo_num, mo_num, mo_num, mo_num)]
|
||||
|
||||
BEGIN_DOC
|
||||
!
|
||||
! matrix element of the -L three-body operator FOR THE DIRECT TERMS OF SINGLE EXCITATIONS AND BI ORTHO MOs
|
||||
!
|
||||
! three_e_4_idx_exch23_bi_ort_old(m,j,k,i) = <mjk|-L|jmi> ::: notice that i is the RIGHT MO and k is the LEFT MO
|
||||
!
|
||||
! notice the -1 sign: in this way three_e_3_idx_direct_bi_ort can be directly used to compute Slater rules with a + sign
|
||||
!
|
||||
END_DOC
|
||||
|
||||
implicit none
|
||||
integer :: i, j, k, m
|
||||
double precision :: integral, wall1, wall0
|
||||
|
||||
three_e_4_idx_exch23_bi_ort_old = 0.d0
|
||||
print *, ' Providing the three_e_4_idx_exch23_bi_ort_old ...'
|
||||
call wall_time(wall0)
|
||||
|
||||
provide mos_r_in_r_array_transp mos_l_in_r_array_transp
|
||||
|
||||
!$OMP PARALLEL &
|
||||
!$OMP DEFAULT (NONE) &
|
||||
!$OMP PRIVATE (i,j,k,m,integral) &
|
||||
!$OMP SHARED (mo_num,three_e_4_idx_exch23_bi_ort_old)
|
||||
!$OMP DO SCHEDULE (dynamic) COLLAPSE(2)
|
||||
do i = 1, mo_num
|
||||
do k = 1, mo_num
|
||||
do j = 1, mo_num
|
||||
do m = 1, mo_num
|
||||
call give_integrals_3_body_bi_ort(m, j, k, j, m, i, integral)
|
||||
three_e_4_idx_exch23_bi_ort_old(m,j,k,i) = -1.d0 * integral
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END DO
|
||||
!$OMP END PARALLEL
|
||||
|
||||
call wall_time(wall1)
|
||||
print *, ' wall time for three_e_4_idx_exch23_bi_ort_old', wall1 - wall0
|
||||
call print_memory_usage()
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
! ---
|
||||
|
||||
BEGIN_PROVIDER [ double precision, three_e_4_idx_exch13_bi_ort_old, (mo_num, mo_num, mo_num, mo_num)]
|
||||
|
||||
BEGIN_DOC
|
||||
!
|
||||
! matrix element of the -L three-body operator FOR THE DIRECT TERMS OF SINGLE EXCITATIONS AND BI ORTHO MOs
|
||||
!
|
||||
! three_e_4_idx_exch13_bi_ort_old(m,j,k,i) = <mjk|-L|ijm> ::: notice that i is the RIGHT MO and k is the LEFT MO
|
||||
!
|
||||
! notice the -1 sign: in this way three_e_3_idx_direct_bi_ort can be directly used to compute Slater rules with a + sign
|
||||
END_DOC
|
||||
|
||||
implicit none
|
||||
integer :: i, j, k, m
|
||||
double precision :: integral, wall1, wall0
|
||||
|
||||
three_e_4_idx_exch13_bi_ort_old = 0.d0
|
||||
print *, ' Providing the three_e_4_idx_exch13_bi_ort_old ...'
|
||||
call wall_time(wall0)
|
||||
|
||||
provide mos_r_in_r_array_transp mos_l_in_r_array_transp
|
||||
|
||||
!$OMP PARALLEL &
|
||||
!$OMP DEFAULT (NONE) &
|
||||
!$OMP PRIVATE (i,j,k,m,integral) &
|
||||
!$OMP SHARED (mo_num,three_e_4_idx_exch13_bi_ort_old)
|
||||
!$OMP DO SCHEDULE (dynamic) COLLAPSE(2)
|
||||
do i = 1, mo_num
|
||||
do k = 1, mo_num
|
||||
do j = 1, mo_num
|
||||
do m = 1, mo_num
|
||||
call give_integrals_3_body_bi_ort(m, j, k, i, j, m, integral)
|
||||
three_e_4_idx_exch13_bi_ort_old(m,j,k,i) = -1.d0 * integral
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END DO
|
||||
!$OMP END PARALLEL
|
||||
|
||||
call wall_time(wall1)
|
||||
print *, ' wall time for three_e_4_idx_exch13_bi_ort_old', wall1 - wall0
|
||||
call print_memory_usage()
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
! ---
|
||||
|
||||
BEGIN_PROVIDER [ double precision, three_e_4_idx_exch12_bi_ort_old, (mo_num, mo_num, mo_num, mo_num)]
|
||||
|
||||
BEGIN_DOC
|
||||
!
|
||||
! matrix element of the -L three-body operator FOR THE DIRECT TERMS OF SINGLE EXCITATIONS AND BI ORTHO MOs
|
||||
!
|
||||
! three_e_4_idx_exch12_bi_ort_old(m,j,k,i) = <mjk|-L|mij> ::: notice that i is the RIGHT MO and k is the LEFT MO
|
||||
!
|
||||
! notice the -1 sign: in this way three_e_3_idx_direct_bi_ort can be directly used to compute Slater rules with a + sign
|
||||
!
|
||||
END_DOC
|
||||
|
||||
implicit none
|
||||
integer :: i, j, k, m
|
||||
double precision :: integral, wall1, wall0
|
||||
|
||||
three_e_4_idx_exch12_bi_ort_old = 0.d0
|
||||
print *, ' Providing the three_e_4_idx_exch12_bi_ort_old ...'
|
||||
call wall_time(wall0)
|
||||
|
||||
provide mos_r_in_r_array_transp mos_l_in_r_array_transp
|
||||
|
||||
!$OMP PARALLEL &
|
||||
!$OMP DEFAULT (NONE) &
|
||||
!$OMP PRIVATE (i,j,k,m,integral) &
|
||||
!$OMP SHARED (mo_num,three_e_4_idx_exch12_bi_ort_old)
|
||||
!$OMP DO SCHEDULE (dynamic) COLLAPSE(2)
|
||||
do i = 1, mo_num
|
||||
do k = 1, mo_num
|
||||
do j = 1, mo_num
|
||||
do m = 1, mo_num
|
||||
call give_integrals_3_body_bi_ort(m, j, k, m, i, j, integral)
|
||||
three_e_4_idx_exch12_bi_ort_old(m,j,k,i) = -1.d0 * integral
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END DO
|
||||
!$OMP END PARALLEL
|
||||
|
||||
call wall_time(wall1)
|
||||
print *, ' wall time for three_e_4_idx_exch12_bi_ort_old', wall1 - wall0
|
||||
call print_memory_usage()
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
! ---
|
||||
|
@ -19,10 +19,10 @@ end
|
||||
!
|
||||
! notice the -1 sign: in this way three_e_3_idx_direct_bi_ort can be directly used to compute Slater rules with a + sign
|
||||
!
|
||||
|
||||
END_DOC
|
||||
|
||||
implicit none
|
||||
|
||||
integer :: i, j, k, m, l
|
||||
double precision :: wall1, wall0
|
||||
integer :: ipoint
|
||||
@ -134,7 +134,6 @@ end
|
||||
enddo
|
||||
!$OMP END PARALLEL DO
|
||||
|
||||
|
||||
allocate(rm_grad_ik(n_points_final_grid,3,mo_num))
|
||||
allocate(rk_grad_im(n_points_final_grid,3,mo_num))
|
||||
|
||||
@ -226,6 +225,7 @@ end
|
||||
!$OMP END PARALLEL DO
|
||||
|
||||
enddo
|
||||
|
||||
deallocate(rm_grad_ik)
|
||||
deallocate(rk_grad_im)
|
||||
deallocate(lk_grad_mi)
|
||||
@ -233,10 +233,13 @@ end
|
||||
|
||||
enddo
|
||||
|
||||
deallocate(tmp_mat)
|
||||
|
||||
deallocate(orb_mat)
|
||||
|
||||
call wall_time(wall1)
|
||||
print *, ' wall time for three_e_5_idx_bi_ort', wall1 - wall0
|
||||
call print_memory_usage()
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
@ -57,6 +57,7 @@ BEGIN_PROVIDER [ double precision, three_body_ints_bi_ort, (mo_num, mo_num, mo_n
|
||||
|
||||
call wall_time(wall1)
|
||||
print *, ' wall time for three_body_ints_bi_ort', wall1 - wall0
|
||||
call print_memory_usage()
|
||||
! if(write_three_body_ints_bi_ort)then
|
||||
! print*,'Writing three_body_ints_bi_ort on disk ...'
|
||||
! call write_array_6_index_tensor(mo_num,three_body_ints_bi_ort,name_file)
|
||||
|
@ -46,7 +46,7 @@ BEGIN_PROVIDER[double precision, mos_r_in_r_array_transp, (n_points_final_grid,
|
||||
mos_r_in_r_array_transp(i,j) = mos_r_in_r_array(j,i)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
! ---
|
||||
@ -116,7 +116,7 @@ end subroutine give_all_mos_l_at_r
|
||||
|
||||
! ---
|
||||
|
||||
BEGIN_PROVIDER[double precision, mos_l_in_r_array_transp,(n_points_final_grid,mo_num)]
|
||||
BEGIN_PROVIDER[double precision, mos_l_in_r_array_transp, (n_points_final_grid,mo_num)]
|
||||
|
||||
BEGIN_DOC
|
||||
! mos_l_in_r_array_transp(i,j) = value of the jth mo on the ith grid point
|
||||
@ -130,7 +130,7 @@ BEGIN_PROVIDER[double precision, mos_l_in_r_array_transp,(n_points_final_grid,mo
|
||||
mos_l_in_r_array_transp(i,j) = mos_l_in_r_array(j,i)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
! ---
|
||||
|
@ -54,14 +54,18 @@ subroutine run_cipsi_tc
|
||||
|
||||
implicit none
|
||||
|
||||
if (.not.is_zmq_slave) then
|
||||
if (.not. is_zmq_slave) then
|
||||
|
||||
PROVIDE psi_det psi_coef mo_bi_ortho_tc_two_e mo_bi_ortho_tc_one_e
|
||||
if(elec_alpha_num+elec_beta_num.ge.3)then
|
||||
|
||||
if(elec_alpha_num+elec_beta_num .ge. 3) then
|
||||
if(three_body_h_tc)then
|
||||
call provide_all_three_ints_bi_ortho
|
||||
call provide_all_three_ints_bi_ortho()
|
||||
endif
|
||||
endif
|
||||
! ---
|
||||
|
||||
FREE int2_grad1_u12_bimo_transp int2_grad1_u12_ao_transp
|
||||
|
||||
write(json_unit,json_array_open_fmt) 'fci_tc'
|
||||
|
||||
if (do_pt2) then
|
||||
@ -76,13 +80,16 @@ subroutine run_cipsi_tc
|
||||
call json_close
|
||||
|
||||
else
|
||||
|
||||
PROVIDE mo_bi_ortho_tc_one_e mo_bi_ortho_tc_two_e pt2_min_parallel_tasks
|
||||
|
||||
if(elec_alpha_num+elec_beta_num.ge.3)then
|
||||
if(three_body_h_tc)then
|
||||
call provide_all_three_ints_bi_ortho
|
||||
endif
|
||||
endif
|
||||
! ---
|
||||
|
||||
FREE int2_grad1_u12_bimo_transp int2_grad1_u12_ao_transp
|
||||
|
||||
call run_slave_cipsi
|
||||
|
||||
|
@ -231,6 +231,7 @@ BEGIN_PROVIDER [ double precision, grad12_j12, (ao_num, ao_num, n_points_final_g
|
||||
call wall_time(time0)
|
||||
|
||||
PROVIDE j1b_type
|
||||
PROVIDE int2_grad1u2_grad2u2_j1b2
|
||||
|
||||
do ipoint = 1, n_points_final_grid
|
||||
tmp1 = v_1b(ipoint)
|
||||
@ -242,6 +243,8 @@ BEGIN_PROVIDER [ double precision, grad12_j12, (ao_num, ao_num, n_points_final_g
|
||||
enddo
|
||||
enddo
|
||||
|
||||
FREE int2_grad1u2_grad2u2_j1b2
|
||||
|
||||
!if(j1b_type .eq. 0) then
|
||||
! grad12_j12 = 0.d0
|
||||
! do ipoint = 1, n_points_final_grid
|
||||
@ -262,6 +265,7 @@ BEGIN_PROVIDER [ double precision, grad12_j12, (ao_num, ao_num, n_points_final_g
|
||||
|
||||
call wall_time(time1)
|
||||
print*, ' Wall time for grad12_j12 = ', time1 - time0
|
||||
call print_memory_usage()
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
@ -278,6 +282,9 @@ BEGIN_PROVIDER [double precision, u12sq_j1bsq, (ao_num, ao_num, n_points_final_g
|
||||
print*, ' providing u12sq_j1bsq ...'
|
||||
call wall_time(time0)
|
||||
|
||||
! do not free here
|
||||
PROVIDE int2_u2_j1b2
|
||||
|
||||
do ipoint = 1, n_points_final_grid
|
||||
tmp_x = v_1b_grad(1,ipoint)
|
||||
tmp_y = v_1b_grad(2,ipoint)
|
||||
@ -292,6 +299,7 @@ BEGIN_PROVIDER [double precision, u12sq_j1bsq, (ao_num, ao_num, n_points_final_g
|
||||
|
||||
call wall_time(time1)
|
||||
print*, ' Wall time for u12sq_j1bsq = ', time1 - time0
|
||||
call print_memory_usage()
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
@ -310,6 +318,9 @@ BEGIN_PROVIDER [ double precision, u12_grad1_u12_j1b_grad1_j1b, (ao_num, ao_num,
|
||||
print*, ' providing u12_grad1_u12_j1b_grad1_j1b ...'
|
||||
call wall_time(time0)
|
||||
|
||||
PROVIDE int2_u_grad1u_j1b2
|
||||
PROVIDE int2_u_grad1u_x_j1b2
|
||||
|
||||
do ipoint = 1, n_points_final_grid
|
||||
|
||||
x = final_grid_points(1,ipoint)
|
||||
@ -340,14 +351,17 @@ BEGIN_PROVIDER [ double precision, u12_grad1_u12_j1b_grad1_j1b, (ao_num, ao_num,
|
||||
enddo
|
||||
enddo
|
||||
|
||||
FREE int2_u_grad1u_j1b2
|
||||
FREE int2_u_grad1u_x_j1b2
|
||||
|
||||
call wall_time(time1)
|
||||
print*, ' Wall time for u12_grad1_u12_j1b_grad1_j1b = ', time1 - time0
|
||||
call print_memory_usage()
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
! ---
|
||||
|
||||
|
||||
BEGIN_PROVIDER [double precision, tc_grad_square_ao, (ao_num, ao_num, ao_num, ao_num)]
|
||||
|
||||
BEGIN_DOC
|
||||
@ -401,6 +415,8 @@ BEGIN_PROVIDER [double precision, tc_grad_square_ao, (ao_num, ao_num, ao_num, ao
|
||||
, int2_grad1_u12_square_ao(1,1,1), ao_num*ao_num, b_mat(1,1,1), n_points_final_grid &
|
||||
, 0.d0, tc_grad_square_ao, ao_num*ao_num)
|
||||
|
||||
FREE int2_grad1_u12_square_ao
|
||||
|
||||
! ---
|
||||
|
||||
if(((j1b_type .eq. 3) .or. (j1b_type .eq. 4)) .and. use_ipp) then
|
||||
@ -442,6 +458,8 @@ BEGIN_PROVIDER [double precision, tc_grad_square_ao, (ao_num, ao_num, ao_num, ao
|
||||
call dgemm( "N", "N", ao_num*ao_num, ao_num*ao_num, n_points_final_grid, 1.d0 &
|
||||
, int2_u2_j1b2(1,1,1), ao_num*ao_num, b_mat(1,1,1), n_points_final_grid &
|
||||
, 1.d0, tc_grad_square_ao, ao_num*ao_num)
|
||||
|
||||
FREE int2_u2_j1b2
|
||||
endif
|
||||
|
||||
! ---
|
||||
@ -478,6 +496,7 @@ BEGIN_PROVIDER [double precision, tc_grad_square_ao, (ao_num, ao_num, ao_num, ao
|
||||
|
||||
call wall_time(time1)
|
||||
print*, ' Wall time for tc_grad_square_ao = ', time1 - time0
|
||||
call print_memory_usage()
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
@ -284,6 +284,7 @@ BEGIN_PROVIDER [double precision, tc_grad_and_lapl_ao, (ao_num, ao_num, ao_num,
|
||||
|
||||
call wall_time(time1)
|
||||
print*, ' Wall time for tc_grad_and_lapl_ao = ', time1 - time0
|
||||
call print_memory_usage()
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
@ -100,6 +100,8 @@ BEGIN_PROVIDER [double precision, int2_grad1_u12_ao, (ao_num, ao_num, n_points_f
|
||||
!$OMP END DO
|
||||
!$OMP END PARALLEL
|
||||
|
||||
FREE v_ij_erf_rk_cst_mu_j1b v_ij_u_cst_mu_j1b x_v_ij_erf_rk_cst_mu_j1b
|
||||
|
||||
elseif(j1b_type .ge. 100) then
|
||||
|
||||
PROVIDE final_weight_at_r_vector_extra aos_in_r_array_extra
|
||||
@ -176,6 +178,7 @@ BEGIN_PROVIDER [double precision, int2_grad1_u12_ao, (ao_num, ao_num, n_points_f
|
||||
|
||||
call wall_time(time1)
|
||||
print*, ' wall time for int2_grad1_u12_ao =', time1-time0
|
||||
call print_memory_usage()
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
@ -242,6 +245,8 @@ BEGIN_PROVIDER [double precision, int2_grad1_u12_square_ao, (ao_num, ao_num, n_p
|
||||
!$OMP END DO
|
||||
!$OMP END PARALLEL
|
||||
|
||||
FREE u12sq_j1bsq grad12_j12
|
||||
|
||||
else
|
||||
|
||||
PROVIDE u12sq_j1bsq u12_grad1_u12_j1b_grad1_j1b grad12_j12
|
||||
@ -262,6 +267,8 @@ BEGIN_PROVIDER [double precision, int2_grad1_u12_square_ao, (ao_num, ao_num, n_p
|
||||
!$OMP END DO
|
||||
!$OMP END PARALLEL
|
||||
|
||||
FREE u12sq_j1bsq u12_grad1_u12_j1b_grad1_j1b grad12_j12
|
||||
|
||||
endif
|
||||
|
||||
elseif(j1b_type .ge. 100) then
|
||||
@ -324,6 +331,7 @@ BEGIN_PROVIDER [double precision, int2_grad1_u12_square_ao, (ao_num, ao_num, n_p
|
||||
|
||||
call wall_time(time1)
|
||||
print*, ' wall time for int2_grad1_u12_square_ao =', time1-time0
|
||||
call print_memory_usage()
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
@ -84,8 +84,11 @@ BEGIN_PROVIDER [double precision, ao_tc_int_chemist, (ao_num, ao_num, ao_num, ao
|
||||
enddo
|
||||
endif
|
||||
|
||||
FREE tc_grad_square_ao tc_grad_and_lapl_ao ao_two_e_coul
|
||||
|
||||
call wall_time(wall1)
|
||||
print *, ' wall time for ao_tc_int_chemist ', wall1 - wall0
|
||||
call print_memory_usage()
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
File diff suppressed because it is too large
Load Diff
1062
src/tc_bi_ortho/normal_ordered_contractions.irp.f
Normal file
1062
src/tc_bi_ortho/normal_ordered_contractions.irp.f
Normal file
File diff suppressed because it is too large
Load Diff
392
src/tc_bi_ortho/normal_ordered_old.irp.f
Normal file
392
src/tc_bi_ortho/normal_ordered_old.irp.f
Normal file
@ -0,0 +1,392 @@
|
||||
|
||||
! ---
|
||||
|
||||
BEGIN_PROVIDER [ double precision, normal_two_body_bi_orth_old, (mo_num, mo_num, mo_num, mo_num)]
|
||||
|
||||
BEGIN_DOC
|
||||
! Normal ordering of the three body interaction on the HF density
|
||||
END_DOC
|
||||
|
||||
use bitmasks ! you need to include the bitmasks_module.f90 features
|
||||
|
||||
implicit none
|
||||
|
||||
integer :: i, h1, p1, h2, p2
|
||||
integer :: hh1, hh2, pp1, pp2
|
||||
integer :: Ne(2)
|
||||
double precision :: hthree_aba, hthree_aaa, hthree_aab
|
||||
double precision :: wall0, wall1
|
||||
integer, allocatable :: occ(:,:)
|
||||
integer(bit_kind), allocatable :: key_i_core(:,:)
|
||||
|
||||
print*,' Providing normal_two_body_bi_orth_old ...'
|
||||
call wall_time(wall0)
|
||||
|
||||
PROVIDE N_int
|
||||
|
||||
if(read_tc_norm_ord) then
|
||||
|
||||
open(unit=11, form="unformatted", file=trim(ezfio_filename)//'/work/normal_two_body_bi_orth_old', action="read")
|
||||
read(11) normal_two_body_bi_orth_old
|
||||
close(11)
|
||||
|
||||
else
|
||||
|
||||
PROVIDE N_int
|
||||
|
||||
allocate( occ(N_int*bit_kind_size,2) )
|
||||
allocate( key_i_core(N_int,2) )
|
||||
|
||||
if(core_tc_op) then
|
||||
do i = 1, N_int
|
||||
key_i_core(i,1) = xor(ref_bitmask(i,1),core_bitmask(i,1))
|
||||
key_i_core(i,2) = xor(ref_bitmask(i,2),core_bitmask(i,2))
|
||||
enddo
|
||||
call bitstring_to_list_ab(key_i_core,occ,Ne,N_int)
|
||||
else
|
||||
call bitstring_to_list_ab(ref_bitmask,occ,Ne,N_int)
|
||||
endif
|
||||
|
||||
normal_two_body_bi_orth_old = 0.d0
|
||||
|
||||
!$OMP PARALLEL &
|
||||
!$OMP DEFAULT (NONE) &
|
||||
!$OMP PRIVATE (hh1, h1, hh2, h2, pp1, p1, pp2, p2, hthree_aba, hthree_aab, hthree_aaa) &
|
||||
!$OMP SHARED (N_int, n_act_orb, list_act, Ne, occ, normal_two_body_bi_orth_old)
|
||||
!$OMP DO SCHEDULE (static)
|
||||
do hh1 = 1, n_act_orb
|
||||
h1 = list_act(hh1)
|
||||
do pp1 = 1, n_act_orb
|
||||
p1 = list_act(pp1)
|
||||
do hh2 = 1, n_act_orb
|
||||
h2 = list_act(hh2)
|
||||
do pp2 = 1, n_act_orb
|
||||
p2 = list_act(pp2)
|
||||
! all contributions from the 3-e terms to the double excitations
|
||||
! s1:(h1-->p1), s2:(h2-->p2) from the HF reference determinant
|
||||
|
||||
|
||||
! opposite spin double excitations : s1 /= s2
|
||||
call give_aba_contraction(N_int, h1, h2, p1, p2, Ne, occ, hthree_aba)
|
||||
|
||||
! same spin double excitations : s1 == s2
|
||||
if(h1<h2.and.p1.gt.p2)then
|
||||
! with opposite spin contributions
|
||||
call give_aab_contraction(N_int, h2, h1, p1, p2, Ne, occ, hthree_aab) ! exchange h1<->h2
|
||||
! same spin double excitations with same spin contributions
|
||||
if(Ne(2).ge.3)then
|
||||
call give_aaa_contraction(N_int, h2, h1, p1, p2, Ne, occ, hthree_aaa) ! exchange h1<->h2
|
||||
else
|
||||
hthree_aaa = 0.d0
|
||||
endif
|
||||
else
|
||||
! with opposite spin contributions
|
||||
call give_aab_contraction(N_int, h1, h2, p1, p2, Ne, occ, hthree_aab)
|
||||
if(Ne(2).ge.3)then
|
||||
! same spin double excitations with same spin contributions
|
||||
call give_aaa_contraction(N_int, h1, h2, p1, p2, Ne, occ, hthree_aaa)
|
||||
else
|
||||
hthree_aaa = 0.d0
|
||||
endif
|
||||
endif
|
||||
|
||||
normal_two_body_bi_orth_old(p2,h2,p1,h1) = 0.5d0*(hthree_aba + hthree_aab + hthree_aaa)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END DO
|
||||
!$OMP END PARALLEL
|
||||
|
||||
deallocate( occ )
|
||||
deallocate( key_i_core )
|
||||
endif
|
||||
|
||||
if(write_tc_norm_ord.and.mpi_master) then
|
||||
open(unit=11, form="unformatted", file=trim(ezfio_filename)//'/work/normal_two_body_bi_orth_old', action="write")
|
||||
call ezfio_set_work_empty(.False.)
|
||||
write(11) normal_two_body_bi_orth_old
|
||||
close(11)
|
||||
call ezfio_set_tc_keywords_io_tc_integ('Read')
|
||||
endif
|
||||
|
||||
call wall_time(wall1)
|
||||
print*,' Wall time for normal_two_body_bi_orth_old ', wall1-wall0
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
! ---
|
||||
|
||||
subroutine give_aba_contraction(Nint, h1, h2, p1, p2, Ne, occ, hthree)
|
||||
|
||||
use bitmasks ! you need to include the bitmasks_module.f90 features
|
||||
|
||||
implicit none
|
||||
integer, intent(in) :: Nint, h1, h2, p1, p2
|
||||
integer, intent(in) :: Ne(2), occ(Nint*bit_kind_size,2)
|
||||
double precision, intent(out) :: hthree
|
||||
integer :: ii, i
|
||||
double precision :: int_direct, int_exc_12, int_exc_13, integral
|
||||
|
||||
!!!! double alpha/beta
|
||||
hthree = 0.d0
|
||||
|
||||
do ii = 1, Ne(2) ! purely closed shell part
|
||||
i = occ(ii,2)
|
||||
|
||||
call give_integrals_3_body_bi_ort(i, p2, p1, i, h2, h1, integral)
|
||||
int_direct = -1.d0 * integral
|
||||
|
||||
call give_integrals_3_body_bi_ort(p1, p2, i, i, h2, h1, integral)
|
||||
int_exc_13 = -1.d0 * integral
|
||||
|
||||
call give_integrals_3_body_bi_ort(p2, i, p1, i, h2, h1, integral)
|
||||
int_exc_12 = -1.d0 * integral
|
||||
|
||||
hthree += 2.d0 * int_direct - 1.d0 * (int_exc_13 + int_exc_12)
|
||||
enddo
|
||||
|
||||
do ii = Ne(2) + 1, Ne(1) ! purely open-shell part
|
||||
i = occ(ii,1)
|
||||
|
||||
call give_integrals_3_body_bi_ort(i, p2, p1, i, h2, h1, integral)
|
||||
int_direct = -1.d0 * integral
|
||||
|
||||
call give_integrals_3_body_bi_ort(p1, p2, i, i, h2, h1, integral)
|
||||
int_exc_13 = -1.d0 * integral
|
||||
|
||||
call give_integrals_3_body_bi_ort(p2, i, p1, i, h2, h1, integral)
|
||||
int_exc_12 = -1.d0 * integral
|
||||
|
||||
hthree += 1.d0 * int_direct - 0.5d0 * (int_exc_13 + int_exc_12)
|
||||
enddo
|
||||
|
||||
return
|
||||
end
|
||||
|
||||
! ---
|
||||
|
||||
BEGIN_PROVIDER [ double precision, normal_two_body_bi_orth_ab, (mo_num, mo_num, mo_num, mo_num)]
|
||||
|
||||
BEGIN_DOC
|
||||
! Normal ordered two-body sector of the three-body terms for opposite spin double excitations
|
||||
END_DOC
|
||||
|
||||
use bitmasks ! you need to include the bitmasks_module.f90 features
|
||||
|
||||
implicit none
|
||||
integer :: h1, p1, h2, p2, i
|
||||
integer :: hh1, hh2, pp1, pp2
|
||||
integer :: Ne(2)
|
||||
integer, allocatable :: occ(:,:)
|
||||
integer(bit_kind), allocatable :: key_i_core(:,:)
|
||||
double precision :: hthree
|
||||
|
||||
PROVIDE N_int
|
||||
|
||||
allocate( key_i_core(N_int,2) )
|
||||
allocate( occ(N_int*bit_kind_size,2) )
|
||||
|
||||
if(core_tc_op) then
|
||||
do i = 1, N_int
|
||||
key_i_core(i,1) = xor(ref_bitmask(i,1),core_bitmask(i,1))
|
||||
key_i_core(i,2) = xor(ref_bitmask(i,2),core_bitmask(i,2))
|
||||
enddo
|
||||
call bitstring_to_list_ab(key_i_core,occ,Ne,N_int)
|
||||
else
|
||||
call bitstring_to_list_ab(ref_bitmask,occ,Ne,N_int)
|
||||
endif
|
||||
|
||||
normal_two_body_bi_orth_ab = 0.d0
|
||||
do hh1 = 1, n_act_orb
|
||||
h1 = list_act(hh1)
|
||||
do pp1 = 1, n_act_orb
|
||||
p1 = list_act(pp1)
|
||||
do hh2 = 1, n_act_orb
|
||||
h2 = list_act(hh2)
|
||||
do pp2 = 1, n_act_orb
|
||||
p2 = list_act(pp2)
|
||||
call give_aba_contraction(N_int, h1, h2, p1, p2, Ne, occ, hthree)
|
||||
|
||||
normal_two_body_bi_orth_ab(p2,h2,p1,h1) = hthree
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
deallocate( key_i_core )
|
||||
deallocate( occ )
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
! ---
|
||||
|
||||
BEGIN_PROVIDER [ double precision, normal_two_body_bi_orth_aa_bb, (n_act_orb, n_act_orb, n_act_orb, n_act_orb)]
|
||||
|
||||
BEGIN_DOC
|
||||
! Normal ordered two-body sector of the three-body terms for same spin double excitations
|
||||
END_DOC
|
||||
|
||||
use bitmasks ! you need to include the bitmasks_module.f90 features
|
||||
|
||||
implicit none
|
||||
integer :: i,ii,j,h1,p1,h2,p2
|
||||
integer :: hh1,hh2,pp1,pp2
|
||||
integer :: Ne(2)
|
||||
integer, allocatable :: occ(:,:)
|
||||
integer(bit_kind), allocatable :: key_i_core(:,:)
|
||||
double precision :: hthree_aab, hthree_aaa
|
||||
|
||||
PROVIDE N_int
|
||||
|
||||
allocate( key_i_core(N_int,2) )
|
||||
allocate( occ(N_int*bit_kind_size,2) )
|
||||
|
||||
if(core_tc_op)then
|
||||
do i = 1, N_int
|
||||
key_i_core(i,1) = xor(ref_bitmask(i,1),core_bitmask(i,1))
|
||||
key_i_core(i,2) = xor(ref_bitmask(i,2),core_bitmask(i,2))
|
||||
enddo
|
||||
call bitstring_to_list_ab(key_i_core, occ, Ne, N_int)
|
||||
else
|
||||
call bitstring_to_list_ab(ref_bitmask, occ, Ne, N_int)
|
||||
endif
|
||||
|
||||
normal_two_body_bi_orth_aa_bb = 0.d0
|
||||
do hh1 = 1, n_act_orb
|
||||
h1 = list_act(hh1)
|
||||
do pp1 = 1 , n_act_orb
|
||||
p1 = list_act(pp1)
|
||||
do hh2 = 1, n_act_orb
|
||||
h2 = list_act(hh2)
|
||||
do pp2 = 1 , n_act_orb
|
||||
p2 = list_act(pp2)
|
||||
if(h1<h2.and.p1.gt.p2)then
|
||||
call give_aab_contraction(N_int, h2, h1, p1, p2, Ne, occ, hthree_aab) ! exchange h1<->h2
|
||||
if(Ne(2).ge.3)then
|
||||
call give_aaa_contraction(N_int, h2, h1, p1, p2, Ne, occ, hthree_aaa) ! exchange h1<->h2
|
||||
else
|
||||
hthree_aaa = 0.d0
|
||||
endif
|
||||
else
|
||||
call give_aab_contraction(N_int, h1, h2, p1, p2, Ne, occ, hthree_aab)
|
||||
if(Ne(2).ge.3)then
|
||||
call give_aaa_contraction(N_int, h1, h2, p1, p2, Ne, occ, hthree_aaa)
|
||||
else
|
||||
hthree_aaa = 0.d0
|
||||
endif
|
||||
endif
|
||||
normal_two_body_bi_orth_aa_bb(p2,h2,p1,h1) = hthree_aab + hthree_aaa
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
deallocate( key_i_core )
|
||||
deallocate( occ )
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
! ---
|
||||
|
||||
subroutine give_aaa_contraction(Nint, h1, h2, p1, p2, Ne, occ, hthree)
|
||||
|
||||
BEGIN_DOC
|
||||
! pure same spin contribution to same spin double excitation s1=h1,p1, s2=h2,p2, with s1==s2
|
||||
END_DOC
|
||||
|
||||
use bitmasks ! you need to include the bitmasks_module.f90 features
|
||||
|
||||
implicit none
|
||||
integer, intent(in) :: Nint, h1, h2, p1, p2
|
||||
integer, intent(in) :: Ne(2), occ(Nint*bit_kind_size,2)
|
||||
double precision, intent(out) :: hthree
|
||||
integer :: ii,i
|
||||
double precision :: int_direct,int_exc_12,int_exc_13,int_exc_23
|
||||
double precision :: integral,int_exc_l,int_exc_ll
|
||||
|
||||
hthree = 0.d0
|
||||
do ii = 1, Ne(2) ! purely closed shell part
|
||||
i = occ(ii,2)
|
||||
|
||||
call give_integrals_3_body_bi_ort(i, p2, p1, i, h2, h1, integral)
|
||||
int_direct = -1.d0 * integral
|
||||
|
||||
call give_integrals_3_body_bi_ort(p2, p1, i, i, h2, h1, integral)
|
||||
int_exc_l = -1.d0 * integral
|
||||
|
||||
call give_integrals_3_body_bi_ort(p1, i, p2, i, h2, h1, integral)
|
||||
int_exc_ll= -1.d0 * integral
|
||||
|
||||
call give_integrals_3_body_bi_ort(p2, i, p1, i, h2, h1, integral)
|
||||
int_exc_12= -1.d0 * integral
|
||||
|
||||
call give_integrals_3_body_bi_ort(p1, p2, i, i, h2, h1, integral)
|
||||
int_exc_13= -1.d0 * integral
|
||||
|
||||
call give_integrals_3_body_bi_ort(i, p1, p2, i, h2, h1, integral)
|
||||
int_exc_23= -1.d0 * integral
|
||||
|
||||
hthree += 1.d0 * int_direct + int_exc_l + int_exc_ll - (int_exc_12 + int_exc_13 + int_exc_23)
|
||||
enddo
|
||||
|
||||
do ii = Ne(2)+1,Ne(1) ! purely open-shell part
|
||||
i = occ(ii,1)
|
||||
|
||||
call give_integrals_3_body_bi_ort(i, p2, p1, i, h2, h1, integral)
|
||||
int_direct = -1.d0 * integral
|
||||
|
||||
call give_integrals_3_body_bi_ort(p2, p1, i , i, h2, h1, integral)
|
||||
int_exc_l = -1.d0 * integral
|
||||
|
||||
call give_integrals_3_body_bi_ort(p1, i, p2, i, h2, h1, integral)
|
||||
int_exc_ll = -1.d0 * integral
|
||||
|
||||
call give_integrals_3_body_bi_ort(p2, i, p1, i, h2, h1, integral)
|
||||
int_exc_12 = -1.d0 * integral
|
||||
|
||||
call give_integrals_3_body_bi_ort(p1, p2, i, i, h2, h1, integral)
|
||||
int_exc_13 = -1.d0 * integral
|
||||
|
||||
call give_integrals_3_body_bi_ort(i, p1, p2, i, h2, h1, integral)
|
||||
int_exc_23 = -1.d0 * integral
|
||||
|
||||
!hthree += 1.d0 * int_direct + 0.5d0 * (int_exc_l + int_exc_ll - (int_exc_12 + int_exc_13 + int_exc_23))
|
||||
hthree += 0.5d0 * int_direct + 0.5d0 * (int_exc_l + int_exc_ll - (int_exc_12 + int_exc_13 + int_exc_23))
|
||||
enddo
|
||||
|
||||
return
|
||||
end
|
||||
|
||||
! ---
|
||||
|
||||
subroutine give_aab_contraction(Nint, h1, h2, p1, p2, Ne, occ, hthree)
|
||||
|
||||
use bitmasks ! you need to include the bitmasks_module.f90 features
|
||||
|
||||
implicit none
|
||||
integer, intent(in) :: Nint, h1, h2, p1, p2
|
||||
integer, intent(in) :: Ne(2), occ(Nint*bit_kind_size,2)
|
||||
double precision, intent(out) :: hthree
|
||||
integer :: ii, i
|
||||
double precision :: int_direct, int_exc_12, int_exc_13, int_exc_23
|
||||
double precision :: integral, int_exc_l, int_exc_ll
|
||||
|
||||
hthree = 0.d0
|
||||
do ii = 1, Ne(2) ! purely closed shell part
|
||||
i = occ(ii,2)
|
||||
|
||||
call give_integrals_3_body_bi_ort(p2, p1, i, h2, h1, i, integral)
|
||||
int_direct = -1.d0 * integral
|
||||
|
||||
call give_integrals_3_body_bi_ort(p1, p2, i, h2, h1, i, integral)
|
||||
int_exc_23= -1.d0 * integral
|
||||
|
||||
hthree += 1.d0 * int_direct - int_exc_23
|
||||
enddo
|
||||
|
||||
return
|
||||
end
|
||||
|
||||
! ---
|
||||
|
@ -1,25 +1,38 @@
|
||||
subroutine provide_all_three_ints_bi_ortho
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! routine that provides all necessary three-electron integrals
|
||||
END_DOC
|
||||
if(three_body_h_tc)then
|
||||
if(three_e_3_idx_term)then
|
||||
PROVIDE three_e_3_idx_direct_bi_ort three_e_3_idx_cycle_1_bi_ort three_e_3_idx_cycle_2_bi_ort
|
||||
PROVIDE three_e_3_idx_exch23_bi_ort three_e_3_idx_exch13_bi_ort three_e_3_idx_exch12_bi_ort
|
||||
endif
|
||||
if(three_e_4_idx_term)then
|
||||
PROVIDE three_e_4_idx_direct_bi_ort three_e_4_idx_cycle_1_bi_ort three_e_4_idx_cycle_2_bi_ort
|
||||
PROVIDE three_e_4_idx_exch23_bi_ort three_e_4_idx_exch13_bi_ort three_e_4_idx_exch12_bi_ort
|
||||
endif
|
||||
if(.not.double_normal_ord.and.three_e_5_idx_term)then
|
||||
PROVIDE three_e_5_idx_direct_bi_ort
|
||||
elseif (double_normal_ord .and. (.not. three_e_5_idx_term))then
|
||||
PROVIDE normal_two_body_bi_orth
|
||||
endif
|
||||
|
||||
! ---
|
||||
|
||||
subroutine provide_all_three_ints_bi_ortho()
|
||||
|
||||
BEGIN_DOC
|
||||
! routine that provides all necessary three-electron integrals
|
||||
END_DOC
|
||||
|
||||
implicit none
|
||||
|
||||
if(three_body_h_tc) then
|
||||
|
||||
if(three_e_3_idx_term) then
|
||||
PROVIDE three_e_3_idx_direct_bi_ort three_e_3_idx_cycle_1_bi_ort three_e_3_idx_cycle_2_bi_ort
|
||||
PROVIDE three_e_3_idx_exch23_bi_ort three_e_3_idx_exch13_bi_ort three_e_3_idx_exch12_bi_ort
|
||||
endif
|
||||
|
||||
if(three_e_4_idx_term) then
|
||||
PROVIDE three_e_4_idx_direct_bi_ort three_e_4_idx_cycle_1_bi_ort three_e_4_idx_exch23_bi_ort three_e_4_idx_exch13_bi_ort
|
||||
endif
|
||||
|
||||
if(.not. double_normal_ord .and. three_e_5_idx_term) then
|
||||
PROVIDE three_e_5_idx_direct_bi_ort
|
||||
elseif(double_normal_ord .and. (.not. three_e_5_idx_term)) then
|
||||
PROVIDE normal_two_body_bi_orth
|
||||
endif
|
||||
|
||||
endif
|
||||
|
||||
return
|
||||
end
|
||||
|
||||
! ---
|
||||
|
||||
subroutine htilde_mu_mat_opt_bi_ortho_tot(key_j, key_i, Nint, htot)
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
|
@ -243,7 +243,9 @@ subroutine fock_ac_tc_operator(iorb,ispin,key, h_fock,p_fock, ispin_fock,hthree,
|
||||
do j = 1, nb
|
||||
jj = occ(j,other_spin)
|
||||
direct_int = three_e_4_idx_direct_bi_ort(jj,iorb,p_fock,h_fock) ! USES 4-IDX TENSOR
|
||||
exchange_int = three_e_4_idx_exch12_bi_ort(jj,iorb,p_fock,h_fock) ! USES 4-IDX TENSOR
|
||||
! TODO
|
||||
! use transpose
|
||||
exchange_int = three_e_4_idx_exch13_bi_ort(iorb,jj,p_fock,h_fock) ! USES 4-IDX TENSOR
|
||||
hthree += direct_int - exchange_int
|
||||
enddo
|
||||
else !! ispin NE to ispin_fock
|
||||
@ -322,7 +324,8 @@ subroutine fock_a_tc_operator(iorb,ispin,key, h_fock,p_fock, ispin_fock,hthree,N
|
||||
do j = 1, nb
|
||||
jj = occ(j,other_spin)
|
||||
direct_int = three_e_4_idx_direct_bi_ort(jj,iorb,p_fock,h_fock) ! USES 4-IDX TENSOR
|
||||
exchange_int = three_e_4_idx_exch12_bi_ort(jj,iorb,p_fock,h_fock) ! USES 4-IDX TENSOR
|
||||
! TODO use transpose
|
||||
exchange_int = three_e_4_idx_exch13_bi_ort(iorb,jj,p_fock,h_fock) ! USES 4-IDX TENSOR
|
||||
hthree -= direct_int - exchange_int
|
||||
enddo
|
||||
else !! ispin NE to ispin_fock
|
||||
|
@ -96,9 +96,11 @@ double precision function three_e_single_parrallel_spin(m,j,k,i)
|
||||
implicit none
|
||||
integer, intent(in) :: i,k,j,m
|
||||
three_e_single_parrallel_spin = three_e_4_idx_direct_bi_ort(m,j,k,i) ! direct
|
||||
three_e_single_parrallel_spin += three_e_4_idx_cycle_1_bi_ort(m,j,k,i) + three_e_4_idx_cycle_2_bi_ort(m,j,k,i) & ! two cyclic permutations
|
||||
three_e_single_parrallel_spin += three_e_4_idx_cycle_1_bi_ort(m,j,k,i) + three_e_4_idx_cycle_1_bi_ort(j,m,k,i) & ! two cyclic permutations
|
||||
- three_e_4_idx_exch23_bi_ort(m,j,k,i) - three_e_4_idx_exch13_bi_ort(m,j,k,i) & ! two first exchange
|
||||
- three_e_4_idx_exch12_bi_ort(m,j,k,i) ! last exchange
|
||||
- three_e_4_idx_exch13_bi_ort(j,m,k,i) ! last exchange
|
||||
! TODO
|
||||
! use transpose
|
||||
end
|
||||
|
||||
double precision function three_e_double_parrallel_spin(m,l,j,k,i)
|
||||
|
@ -38,15 +38,16 @@ subroutine write_tc_var()
|
||||
|
||||
implicit none
|
||||
integer :: i, j, k
|
||||
double precision :: hmono, htwoe, hthree, htot
|
||||
double precision :: hmono, htwoe, hthree, htot_1j, htot_j1
|
||||
double precision :: SIGMA_TC
|
||||
|
||||
do k = 1, n_states
|
||||
|
||||
SIGMA_TC = 0.d0
|
||||
do j = 2, N_det
|
||||
call htilde_mu_mat_bi_ortho_slow(psi_det(1,1,1), psi_det(1,1,j), N_int, hmono, htwoe, hthree, htot)
|
||||
SIGMA_TC = SIGMA_TC + htot * htot
|
||||
call htilde_mu_mat_bi_ortho_slow(psi_det(1,1,1), psi_det(1,1,j), N_int, hmono, htwoe, hthree, htot_1j)
|
||||
call htilde_mu_mat_bi_ortho_slow(psi_det(1,1,j), psi_det(1,1,1), N_int, hmono, htwoe, hthree, htot_j1)
|
||||
SIGMA_TC = SIGMA_TC + htot_1j * htot_j1
|
||||
enddo
|
||||
|
||||
print *, " state : ", k
|
||||
|
@ -11,12 +11,14 @@ program tc_bi_ortho
|
||||
touch read_wf
|
||||
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
|
||||
|
||||
call test_h_u0
|
||||
! call test_h_u0
|
||||
! call test_slater_tc_opt
|
||||
! call timing_tot
|
||||
! call timing_diag
|
||||
! call timing_single
|
||||
! call timing_double
|
||||
|
||||
call test_no()
|
||||
end
|
||||
|
||||
subroutine test_h_u0
|
||||
@ -252,3 +254,47 @@ subroutine timing_double
|
||||
|
||||
end
|
||||
|
||||
! ---
|
||||
|
||||
subroutine test_no()
|
||||
|
||||
implicit none
|
||||
integer :: i, j, k, l
|
||||
double precision :: accu, contrib, new, ref, thr
|
||||
|
||||
print*, ' testing normal_two_body_bi_orth ...'
|
||||
|
||||
thr = 1d-8
|
||||
|
||||
PROVIDE normal_two_body_bi_orth_old
|
||||
PROVIDE normal_two_body_bi_orth
|
||||
|
||||
accu = 0.d0
|
||||
do i = 1, mo_num
|
||||
do j = 1, mo_num
|
||||
do k = 1, mo_num
|
||||
do l = 1, mo_num
|
||||
|
||||
new = normal_two_body_bi_orth (l,k,j,i)
|
||||
ref = normal_two_body_bi_orth_old(l,k,j,i)
|
||||
contrib = dabs(new - ref)
|
||||
accu += contrib
|
||||
if(contrib .gt. thr) then
|
||||
print*, ' problem on normal_two_body_bi_orth'
|
||||
print*, l, k, j, i
|
||||
print*, ref, new, contrib
|
||||
stop
|
||||
endif
|
||||
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
print*, ' accu on normal_two_body_bi_orth = ', accu / dble(mo_num)**4
|
||||
|
||||
return
|
||||
end
|
||||
|
||||
! ---
|
||||
|
||||
|
||||
|
@ -226,6 +226,12 @@ doc: Read/Write integrals int2_grad1_u12_ao, tc_grad_square_ao and tc_grad_and_l
|
||||
interface: ezfio,provider,ocaml
|
||||
default: None
|
||||
|
||||
[io_tc_norm_ord]
|
||||
type: Disk_access
|
||||
doc: Read/Write normal_two_body_bi_orth from/to disk [ Write | Read | None ]
|
||||
interface: ezfio,provider,ocaml
|
||||
default: None
|
||||
|
||||
[debug_tc_pt2]
|
||||
type: integer
|
||||
doc: If :: 1 then you compute the TC-PT2 the old way, :: 2 then you check with the new version but without three-body
|
||||
|
@ -11,6 +11,7 @@ subroutine rh_tcscf_diis()
|
||||
|
||||
integer :: i, j, it
|
||||
integer :: dim_DIIS, index_dim_DIIS
|
||||
logical :: converged
|
||||
double precision :: etc_tot, etc_1e, etc_2e, etc_3e, e_save, e_delta
|
||||
double precision :: tc_grad, g_save, g_delta, g_delta_th
|
||||
double precision :: level_shift_save, rate_th
|
||||
@ -92,8 +93,9 @@ subroutine rh_tcscf_diis()
|
||||
|
||||
PROVIDE FQS_SQF_ao Fock_matrix_tc_ao_tot
|
||||
|
||||
converged = .false.
|
||||
!do while((tc_grad .gt. dsqrt(thresh_tcscf)) .and. (er_DIIS .gt. dsqrt(thresh_tcscf)))
|
||||
do while(er_DIIS .gt. dsqrt(thresh_tcscf))
|
||||
do while(.not. converged)
|
||||
|
||||
call wall_time(t0)
|
||||
|
||||
@ -218,21 +220,56 @@ subroutine rh_tcscf_diis()
|
||||
!g_delta_th = dabs(tc_grad) ! g_delta)
|
||||
er_delta_th = dabs(er_DIIS) !er_delta)
|
||||
|
||||
converged = er_DIIS .lt. dsqrt(thresh_tcscf)
|
||||
|
||||
call wall_time(t1)
|
||||
!write(6, '(I4,1X, F16.10,1X, F16.10,1X, F16.10,1X, F16.10,1X, F16.10,1X, F16.10,1X, F16.10,1X, F16.10,1X, I4,1X, F8.2)') &
|
||||
! it, etc_tot, etc_1e, etc_2e, etc_3e, e_delta, tc_grad, er_DIIS, level_shift_tcscf, dim_DIIS, (t1-t0)/60.d0
|
||||
write(6, '(I4,1X, F16.10,1X, F16.10,1X, F16.10,1X, F16.10,1X, F16.10,1X, F16.10,1X, F16.10,1X, I4,1X, F8.2)') &
|
||||
it, etc_tot, etc_1e, etc_2e, etc_3e, e_delta, er_DIIS, level_shift_tcscf, dim_DIIS, (t1-t0)/60.d0
|
||||
|
||||
|
||||
! Write data in JSON file
|
||||
|
||||
call lock_io
|
||||
if (it == 1) then
|
||||
write(json_unit, json_dict_uopen_fmt)
|
||||
else
|
||||
write(json_unit, json_dict_close_uopen_fmt)
|
||||
endif
|
||||
write(json_unit, json_int_fmt) ' iteration ', it
|
||||
write(json_unit, json_real_fmt) ' SCF TC Energy ', etc_tot
|
||||
write(json_unit, json_real_fmt) ' E(1e) ', etc_1e
|
||||
write(json_unit, json_real_fmt) ' E(2e) ', etc_2e
|
||||
write(json_unit, json_real_fmt) ' E(3e) ', etc_3e
|
||||
write(json_unit, json_real_fmt) ' delta Energy ', e_delta
|
||||
write(json_unit, json_real_fmt) ' DIIS error ', er_DIIS
|
||||
write(json_unit, json_real_fmt) ' level_shift ', level_shift_tcscf
|
||||
write(json_unit, json_real_fmt) ' DIIS ', dim_DIIS
|
||||
write(json_unit, json_real_fmt) ' Wall time (min)', (t1-t0)/60.d0
|
||||
call unlock_io
|
||||
|
||||
if(er_delta .lt. 0.d0) then
|
||||
call ezfio_set_tc_scf_bitc_energy(etc_tot)
|
||||
call ezfio_set_bi_ortho_mos_mo_l_coef(mo_l_coef)
|
||||
call ezfio_set_bi_ortho_mos_mo_r_coef(mo_r_coef)
|
||||
write(json_unit, json_true_fmt) 'saved'
|
||||
else
|
||||
write(json_unit, json_false_fmt) 'saved'
|
||||
endif
|
||||
call lock_io
|
||||
|
||||
if (converged) then
|
||||
write(json_unit, json_true_fmtx) 'converged'
|
||||
else
|
||||
write(json_unit, json_false_fmtx) 'converged'
|
||||
endif
|
||||
call unlock_io
|
||||
if(qp_stop()) exit
|
||||
enddo
|
||||
|
||||
write(json_unit, json_dict_close_fmtx)
|
||||
|
||||
! ---
|
||||
|
||||
print *, ' TCSCF DIIS converged !'
|
||||
|
@ -8,6 +8,8 @@ program tc_scf
|
||||
|
||||
implicit none
|
||||
|
||||
write(json_unit,json_array_open_fmt) 'tc-scf'
|
||||
|
||||
print *, ' starting ...'
|
||||
|
||||
my_grid_becke = .True.
|
||||
@ -57,6 +59,8 @@ program tc_scf
|
||||
|
||||
endif
|
||||
|
||||
write(json_unit,json_array_close_fmtx)
|
||||
call json_close
|
||||
|
||||
end
|
||||
|
||||
|
@ -490,7 +490,7 @@ end subroutine check_sym
|
||||
subroutine sum_A_At(A, N)
|
||||
|
||||
!BEGIN_DOC
|
||||
! useful for symmetrizing a tensor without a temporary tensor
|
||||
! add a tensor with its transpose without a temporary tensor
|
||||
!END_DOC
|
||||
|
||||
implicit none
|
||||
@ -521,3 +521,38 @@ subroutine sum_A_At(A, N)
|
||||
|
||||
end
|
||||
|
||||
! ---
|
||||
|
||||
subroutine sub_A_At(A, N)
|
||||
|
||||
!BEGIN_DOC
|
||||
! substruct a tensor with its transpose without a temporary tensor
|
||||
!END_DOC
|
||||
|
||||
implicit none
|
||||
integer, intent(in) :: N
|
||||
double precision, intent(inout) :: A(N,N)
|
||||
integer :: i, j
|
||||
|
||||
!$OMP PARALLEL &
|
||||
!$OMP DEFAULT (NONE) &
|
||||
!$OMP PRIVATE (i, j) &
|
||||
!$OMP SHARED (A, N)
|
||||
!$OMP DO
|
||||
do j = 1, N
|
||||
do i = j, N
|
||||
A(i,j) -= A(j,i)
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END DO
|
||||
|
||||
!$OMP DO
|
||||
do j = 2, N
|
||||
do i = 1, j-1
|
||||
A(i,j) = -A(j,i)
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END DO
|
||||
!$OMP END PARALLEL
|
||||
|
||||
end
|
||||
|
Loading…
Reference in New Issue
Block a user