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Optim in int2_grad1_u12_bimo_t
This commit is contained in:
Abdallah Ammar
parent
09cf7da815
commit
df1c27c767
@ -24,6 +24,7 @@ program bi_ort_ints
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!call test_5idx
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call test_mos_in_r()
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call test_int2_grad1_u12_bimo_t()
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end
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@ -486,7 +487,7 @@ subroutine test_mos_in_r()
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PROVIDE mos_l_in_r_array_transp_old mos_r_in_r_array_transp_old
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PROVIDE mos_l_in_r_array_transp mos_r_in_r_array_transp
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acc_thr = 1d-12
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acc_thr = 1d-13
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err_tot = 0.d0
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nrm_tot = 0.d0
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@ -527,3 +528,41 @@ end
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! ---
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subroutine test_int2_grad1_u12_bimo_t()
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implicit none
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integer :: i, j, ipoint, m
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double precision :: err_tot, nrm_tot, err_loc, acc_thr
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PROVIDE int2_grad1_u12_bimo_t_old
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PROVIDE int2_grad1_u12_bimo_t
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acc_thr = 1d-13
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err_tot = 0.d0
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nrm_tot = 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 m = 1, 3
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do ipoint = 1, n_points_final_grid
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err_loc = dabs(int2_grad1_u12_bimo_t_old(ipoint,m,j,i) - int2_grad1_u12_bimo_t(ipoint,m,j,i))
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if(err_loc > acc_thr) then
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print*, " error on", ipoint, m, j, i
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print*, " old res", int2_grad1_u12_bimo_t_old(ipoint,m,j,i)
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print*, " new res", int2_grad1_u12_bimo_t (ipoint,m,j,i)
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stop
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endif
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err_tot = err_tot + err_loc
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nrm_tot = nrm_tot + dabs(int2_grad1_u12_bimo_t_old(ipoint,m,j,i))
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enddo
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enddo
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enddo
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enddo
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print *, ' absolute accuracy on int2_grad1_u12_bimo_t (%) =', 100.d0 * err_tot / nrm_tot
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return
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end
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! ---
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@ -1,360 +1,54 @@
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! ---
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! TODO :: optimization : transform into a DGEMM
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BEGIN_PROVIDER [ double precision, mo_v_ki_bi_ortho_erf_rk_cst_mu, (mo_num, mo_num, n_points_final_grid)]
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BEGIN_DOC
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!
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! mo_v_ki_bi_ortho_erf_rk_cst_mu(k,i,ip) = int dr chi_k(r) phi_i(r) (erf(mu |r - R_ip|) - 1 )/(2|r - R_ip|) on the BI-ORTHO MO basis
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!
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! where phi_k(r) is a LEFT MOs and phi_i(r) is a RIGHT MO
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!
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! R_ip = the "ip"-th point of the DFT Grid
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!
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END_DOC
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implicit none
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integer :: ipoint
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (ipoint) &
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!$OMP SHARED (n_points_final_grid,v_ij_erf_rk_cst_mu,mo_v_ki_bi_ortho_erf_rk_cst_mu)
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!$OMP DO SCHEDULE (dynamic)
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do ipoint = 1, n_points_final_grid
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call ao_to_mo_bi_ortho( v_ij_erf_rk_cst_mu (1,1,ipoint), size(v_ij_erf_rk_cst_mu, 1) &
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, mo_v_ki_bi_ortho_erf_rk_cst_mu(1,1,ipoint), size(mo_v_ki_bi_ortho_erf_rk_cst_mu, 1) )
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enddo
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!$OMP END DO
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!$OMP END PARALLEL
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mo_v_ki_bi_ortho_erf_rk_cst_mu = mo_v_ki_bi_ortho_erf_rk_cst_mu * 0.5d0
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END_PROVIDER
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! ---
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BEGIN_PROVIDER [ double precision, mo_v_ki_bi_ortho_erf_rk_cst_mu_transp, (n_points_final_grid, mo_num, mo_num)]
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BEGIN_DOC
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!
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! int dr phi_i(r) phi_j(r) (erf(mu(R) |r - R|) - 1)/(2|r - R|) on the BI-ORTHO MO basis
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!
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END_DOC
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implicit none
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integer :: ipoint, i, j
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do i = 1, mo_num
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do j = 1, mo_num
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do ipoint = 1, n_points_final_grid
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mo_v_ki_bi_ortho_erf_rk_cst_mu_transp(ipoint,j,i) = mo_v_ki_bi_ortho_erf_rk_cst_mu(j,i,ipoint)
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enddo
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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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END_PROVIDER
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! ---
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! TODO :: optimization : transform into a DGEMM
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BEGIN_PROVIDER [ double precision, mo_x_v_ki_bi_ortho_erf_rk_cst_mu, (mo_num, mo_num, 3, n_points_final_grid)]
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BEGIN_DOC
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!
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! mo_x_v_ki_bi_ortho_erf_rk_cst_mu(k,i,m,ip) = int dr x(m) * chi_k(r) phi_i(r) (erf(mu |r - R_ip|) - 1)/2|r - R_ip| on the BI-ORTHO MO basis
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!
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! where chi_k(r)/phi_i(r) are left/right MOs, m=1 => x(m) = x, m=2 => x(m) = y, m=3 => x(m) = z,
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!
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! R_ip = the "ip"-th point of the DFT Grid
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!
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END_DOC
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implicit none
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integer :: ipoint
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (ipoint) &
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!$OMP SHARED (n_points_final_grid,x_v_ij_erf_rk_cst_mu_transp,mo_x_v_ki_bi_ortho_erf_rk_cst_mu)
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!$OMP DO SCHEDULE (dynamic)
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do ipoint = 1, n_points_final_grid
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call ao_to_mo_bi_ortho( x_v_ij_erf_rk_cst_mu_transp (1,1,1,ipoint), size(x_v_ij_erf_rk_cst_mu_transp, 1) &
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, mo_x_v_ki_bi_ortho_erf_rk_cst_mu(1,1,1,ipoint), size(mo_x_v_ki_bi_ortho_erf_rk_cst_mu, 1) )
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call ao_to_mo_bi_ortho( x_v_ij_erf_rk_cst_mu_transp (1,1,2,ipoint), size(x_v_ij_erf_rk_cst_mu_transp, 1) &
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, mo_x_v_ki_bi_ortho_erf_rk_cst_mu(1,1,2,ipoint), size(mo_x_v_ki_bi_ortho_erf_rk_cst_mu, 1) )
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call ao_to_mo_bi_ortho( x_v_ij_erf_rk_cst_mu_transp (1,1,3,ipoint), size(x_v_ij_erf_rk_cst_mu_transp, 1) &
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, mo_x_v_ki_bi_ortho_erf_rk_cst_mu(1,1,3,ipoint), size(mo_x_v_ki_bi_ortho_erf_rk_cst_mu, 1) )
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enddo
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!$OMP END DO
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!$OMP END PARALLEL
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mo_x_v_ki_bi_ortho_erf_rk_cst_mu = 0.5d0 * mo_x_v_ki_bi_ortho_erf_rk_cst_mu
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END_PROVIDER
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! ---
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BEGIN_PROVIDER [ double precision, int2_grad1_u12_ao_transp, (ao_num, ao_num, 3, n_points_final_grid)]
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implicit none
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integer :: i, j, ipoint
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double precision :: wall0, wall1
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!print *, ' providing int2_grad1_u12_ao_transp ...'
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!call wall_time(wall0)
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if(test_cycle_tc) then
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PROVIDE int2_grad1_u12_ao_test
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do ipoint = 1, n_points_final_grid
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do i = 1, ao_num
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do j = 1, ao_num
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int2_grad1_u12_ao_transp(j,i,1,ipoint) = int2_grad1_u12_ao_test(j,i,ipoint,1)
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int2_grad1_u12_ao_transp(j,i,2,ipoint) = int2_grad1_u12_ao_test(j,i,ipoint,2)
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int2_grad1_u12_ao_transp(j,i,3,ipoint) = int2_grad1_u12_ao_test(j,i,ipoint,3)
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enddo
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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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do ipoint = 1, n_points_final_grid
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do i = 1, ao_num
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do j = 1, ao_num
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int2_grad1_u12_ao_transp(j,i,1,ipoint) = int2_grad1_u12_ao(j,i,ipoint,1)
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int2_grad1_u12_ao_transp(j,i,2,ipoint) = int2_grad1_u12_ao(j,i,ipoint,2)
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int2_grad1_u12_ao_transp(j,i,3,ipoint) = int2_grad1_u12_ao(j,i,ipoint,3)
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enddo
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enddo
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enddo
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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 (min) = ', (wall1 - wall0) / 60.d0
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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, 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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double precision :: wall0, wall1
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PROVIDE mo_l_coef mo_r_coef
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PROVIDE int2_grad1_u12_ao_transp
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!print *, ' providing int2_grad1_u12_bimo_transp ...'
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!call wall_time(wall0)
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (ipoint) &
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!$OMP SHARED (n_points_final_grid,int2_grad1_u12_ao_transp,int2_grad1_u12_bimo_transp)
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!$OMP DO SCHEDULE (dynamic)
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do ipoint = 1, n_points_final_grid
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call ao_to_mo_bi_ortho( int2_grad1_u12_ao_transp (1,1,1,ipoint), size(int2_grad1_u12_ao_transp , 1) &
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, int2_grad1_u12_bimo_transp(1,1,1,ipoint), size(int2_grad1_u12_bimo_transp, 1) )
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call ao_to_mo_bi_ortho( int2_grad1_u12_ao_transp (1,1,2,ipoint), size(int2_grad1_u12_ao_transp , 1) &
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, int2_grad1_u12_bimo_transp(1,1,2,ipoint), size(int2_grad1_u12_bimo_transp, 1) )
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call ao_to_mo_bi_ortho( int2_grad1_u12_ao_transp (1,1,3,ipoint), size(int2_grad1_u12_ao_transp , 1) &
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, int2_grad1_u12_bimo_transp(1,1,3,ipoint), size(int2_grad1_u12_bimo_transp, 1) )
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enddo
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!$OMP END DO
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!$OMP END PARALLEL
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!FREE int2_grad1_u12_ao_transp
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!call wall_time(wall1)
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!print *, ' wall time for int2_grad1_u12_bimo_transp (min) =', (wall1 - wall0) / 60.d0
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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, int2_grad1_u12_bimo_t, (n_points_final_grid, 3, mo_num, mo_num)]
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implicit none
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integer :: i, j, ipoint
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double precision :: wall0, wall1
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!call wall_time(wall0)
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!print *, ' providing int2_grad1_u12_bimo_t ...'
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double precision :: tt1, tt2
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double precision, allocatable :: tmp(:,:,:,:)
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PROVIDE mo_l_coef mo_r_coef
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PROVIDE int2_grad1_u12_bimo_transp
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do ipoint = 1, n_points_final_grid
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do i = 1, mo_num
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do j = 1, mo_num
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int2_grad1_u12_bimo_t(ipoint,1,j,i) = int2_grad1_u12_bimo_transp(j,i,1,ipoint)
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int2_grad1_u12_bimo_t(ipoint,2,j,i) = int2_grad1_u12_bimo_transp(j,i,2,ipoint)
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int2_grad1_u12_bimo_t(ipoint,3,j,i) = int2_grad1_u12_bimo_transp(j,i,3,ipoint)
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enddo
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enddo
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enddo
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FREE int2_grad1_u12_bimo_transp
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!call wall_time(wall1)
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!print *, ' wall time for int2_grad1_u12_bimo_t (min) =', (wall1 - wall0) / 60.d0
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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, int2_grad1_u12_ao_t, (n_points_final_grid, 3, ao_num, ao_num)]
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implicit none
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integer :: i, j, ipoint
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double precision :: wall0, wall1
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!call wall_time(wall0)
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!print *, ' providing int2_grad1_u12_ao_t ...'
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PROVIDE int2_grad1_u12_ao
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call wall_time(tt1)
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allocate(tmp(mo_num,mo_num,n_points_final_grid,3))
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (ipoint) &
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!$OMP SHARED (ao_num, mo_num, n_points_final_grid, int2_grad1_u12_ao, tmp)
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!$OMP DO SCHEDULE (dynamic)
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do ipoint = 1, n_points_final_grid
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do i = 1, ao_num
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do j = 1, ao_num
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int2_grad1_u12_ao_t(ipoint,1,j,i) = int2_grad1_u12_ao(j,i,ipoint,1)
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int2_grad1_u12_ao_t(ipoint,2,j,i) = int2_grad1_u12_ao(j,i,ipoint,2)
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int2_grad1_u12_ao_t(ipoint,3,j,i) = int2_grad1_u12_ao(j,i,ipoint,3)
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enddo
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enddo
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call ao_to_mo_bi_ortho(int2_grad1_u12_ao(1,1,ipoint,1), ao_num, tmp (1,1,ipoint,1), mo_num)
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call ao_to_mo_bi_ortho(int2_grad1_u12_ao(1,1,ipoint,2), ao_num, tmp (1,1,ipoint,2), mo_num)
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call ao_to_mo_bi_ortho(int2_grad1_u12_ao(1,1,ipoint,3), ao_num, tmp (1,1,ipoint,3), mo_num)
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enddo
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!$OMP END DO
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!$OMP END PARALLEL
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!call wall_time(wall1)
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!print *, ' wall time for int2_grad1_u12_ao_t (min) =', (wall1 - wall0) / 60.d0
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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, mo_x_v_ki_bi_ortho_erf_rk_cst_mu_transp, (n_points_final_grid, 3, mo_num, mo_num)]
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implicit none
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integer :: i, j, ipoint
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (i, j, ipoint) &
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!$OMP SHARED (mo_num, n_points_final_grid, tmp, int2_grad1_u12_bimo_t)
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!$OMP DO COLLAPSE(2) SCHEDULE (dynamic)
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do ipoint = 1, n_points_final_grid
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do i = 1, mo_num
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do j = 1, mo_num
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do ipoint = 1, n_points_final_grid
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mo_x_v_ki_bi_ortho_erf_rk_cst_mu_transp(ipoint,1,j,i) = mo_x_v_ki_bi_ortho_erf_rk_cst_mu(j,i,1,ipoint)
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mo_x_v_ki_bi_ortho_erf_rk_cst_mu_transp(ipoint,2,j,i) = mo_x_v_ki_bi_ortho_erf_rk_cst_mu(j,i,2,ipoint)
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mo_x_v_ki_bi_ortho_erf_rk_cst_mu_transp(ipoint,3,j,i) = mo_x_v_ki_bi_ortho_erf_rk_cst_mu(j,i,3,ipoint)
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int2_grad1_u12_bimo_t(ipoint,1,j,i) = tmp(j,i,ipoint,1)
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int2_grad1_u12_bimo_t(ipoint,2,j,i) = tmp(j,i,ipoint,2)
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int2_grad1_u12_bimo_t(ipoint,3,j,i) = tmp(j,i,ipoint,3)
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enddo
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enddo
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enddo
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END_PROVIDER
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! ---
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BEGIN_PROVIDER [ double precision, x_W_ki_bi_ortho_erf_rk, (n_points_final_grid, 3, mo_num, mo_num)]
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BEGIN_DOC
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!
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! x_W_ki_bi_ortho_erf_rk(ip,m,k,i) = \int dr chi_k(r) \frac{(1 - erf(mu |r-R_ip|))}{2|r-R_ip|} (x(m)-R_ip(m)) phi_i(r) ON THE BI-ORTHO MO BASIS
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!
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! where chi_k(r)/phi_i(r) are left/right MOs, m=1 => X(m) = x, m=2 => X(m) = y, m=3 => X(m) = z,
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!
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! R_ip = the "ip"-th point of the DFT Grid
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END_DOC
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implicit none
|
||||
include 'constants.include.F'
|
||||
|
||||
integer :: ipoint, m, i, k
|
||||
double precision :: xyz
|
||||
double precision :: wall0, wall1
|
||||
|
||||
!print*, ' providing x_W_ki_bi_ortho_erf_rk ...'
|
||||
!call wall_time(wall0)
|
||||
|
||||
!$OMP PARALLEL &
|
||||
!$OMP DEFAULT (NONE) &
|
||||
!$OMP PRIVATE (ipoint,m,i,k,xyz) &
|
||||
!$OMP SHARED (x_W_ki_bi_ortho_erf_rk,n_points_final_grid,mo_x_v_ki_bi_ortho_erf_rk_cst_mu_transp,mo_v_ki_bi_ortho_erf_rk_cst_mu_transp,mo_num,final_grid_points)
|
||||
!$OMP DO SCHEDULE (dynamic)
|
||||
do i = 1, mo_num
|
||||
do k = 1, mo_num
|
||||
do m = 1, 3
|
||||
do ipoint = 1, n_points_final_grid
|
||||
xyz = final_grid_points(m,ipoint)
|
||||
x_W_ki_bi_ortho_erf_rk(ipoint,m,k,i) = mo_x_v_ki_bi_ortho_erf_rk_cst_mu_transp(ipoint,m,k,i) - xyz * mo_v_ki_bi_ortho_erf_rk_cst_mu_transp(ipoint,k,i)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
!$OMP END DO
|
||||
!$OMP END PARALLEL
|
||||
|
||||
! FREE mo_v_ki_bi_ortho_erf_rk_cst_mu_transp
|
||||
! FREE mo_x_v_ki_bi_ortho_erf_rk_cst_mu_transp
|
||||
deallocate(tmp)
|
||||
|
||||
!call wall_time(wall1)
|
||||
!print *, ' time to provide x_W_ki_bi_ortho_erf_rk = ', wall1 - wall0
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
! ---
|
||||
|
||||
BEGIN_PROVIDER [ double precision, x_W_ki_bi_ortho_erf_rk_diag, (n_points_final_grid, 3, mo_num)]
|
||||
BEGIN_DOC
|
||||
! x_W_ki_bi_ortho_erf_rk_diag(ip,m,i) = \int dr chi_i(r) (1 - erf(mu |r-R_ip|)) (x(m)-X(m)_ip) phi_i(r) ON THE BI-ORTHO MO BASIS
|
||||
!
|
||||
! where chi_k(r)/phi_i(r) are left/right MOs, m=1 => X(m) = x, m=2 => X(m) = y, m=3 => X(m) = z,
|
||||
!
|
||||
! R_ip = the "ip"-th point of the DFT Grid
|
||||
END_DOC
|
||||
|
||||
implicit none
|
||||
include 'constants.include.F'
|
||||
|
||||
integer :: ipoint, m, i
|
||||
double precision :: xyz
|
||||
double precision :: wall0, wall1
|
||||
|
||||
!print*,'providing x_W_ki_bi_ortho_erf_rk_diag ...'
|
||||
!call wall_time(wall0)
|
||||
|
||||
!$OMP PARALLEL &
|
||||
!$OMP DEFAULT (NONE) &
|
||||
!$OMP PRIVATE (ipoint,m,i,xyz) &
|
||||
!$OMP SHARED (x_W_ki_bi_ortho_erf_rk_diag,n_points_final_grid,mo_x_v_ki_bi_ortho_erf_rk_cst_mu_transp,mo_v_ki_bi_ortho_erf_rk_cst_mu_transp,mo_num,final_grid_points)
|
||||
!$OMP DO SCHEDULE (dynamic)
|
||||
do i = 1, mo_num
|
||||
do m = 1, 3
|
||||
do ipoint = 1, n_points_final_grid
|
||||
xyz = final_grid_points(m,ipoint)
|
||||
x_W_ki_bi_ortho_erf_rk_diag(ipoint,m,i) = mo_x_v_ki_bi_ortho_erf_rk_cst_mu_transp(ipoint,m,i,i) - xyz * mo_v_ki_bi_ortho_erf_rk_cst_mu_transp(ipoint,i,i)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
!$OMP END DO
|
||||
!$OMP END PARALLEL
|
||||
|
||||
!call wall_time(wall1)
|
||||
!print*,'time to provide x_W_ki_bi_ortho_erf_rk_diag = ',wall1 - wall0
|
||||
call wall_time(tt2)
|
||||
write(*,"(A,2X,F15.7)") ' wall time for int2_grad1_u12_bimo_t (sec) = ', (tt2 - tt1)
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
362
plugins/local/bi_ort_ints/semi_num_ints_mo_old.irp.f
Normal file
362
plugins/local/bi_ort_ints/semi_num_ints_mo_old.irp.f
Normal file
@ -0,0 +1,362 @@
|
||||
|
||||
! ---
|
||||
|
||||
! TODO :: optimization : transform into a DGEMM
|
||||
|
||||
BEGIN_PROVIDER [ double precision, mo_v_ki_bi_ortho_erf_rk_cst_mu, (mo_num, mo_num, n_points_final_grid)]
|
||||
|
||||
BEGIN_DOC
|
||||
!
|
||||
! mo_v_ki_bi_ortho_erf_rk_cst_mu(k,i,ip) = int dr chi_k(r) phi_i(r) (erf(mu |r - R_ip|) - 1 )/(2|r - R_ip|) on the BI-ORTHO MO basis
|
||||
!
|
||||
! where phi_k(r) is a LEFT MOs and phi_i(r) is a RIGHT MO
|
||||
!
|
||||
! R_ip = the "ip"-th point of the DFT Grid
|
||||
!
|
||||
END_DOC
|
||||
|
||||
implicit none
|
||||
integer :: ipoint
|
||||
!$OMP PARALLEL &
|
||||
!$OMP DEFAULT (NONE) &
|
||||
!$OMP PRIVATE (ipoint) &
|
||||
!$OMP SHARED (n_points_final_grid,v_ij_erf_rk_cst_mu,mo_v_ki_bi_ortho_erf_rk_cst_mu)
|
||||
!$OMP DO SCHEDULE (dynamic)
|
||||
do ipoint = 1, n_points_final_grid
|
||||
call ao_to_mo_bi_ortho( v_ij_erf_rk_cst_mu (1,1,ipoint), size(v_ij_erf_rk_cst_mu, 1) &
|
||||
, mo_v_ki_bi_ortho_erf_rk_cst_mu(1,1,ipoint), size(mo_v_ki_bi_ortho_erf_rk_cst_mu, 1) )
|
||||
enddo
|
||||
!$OMP END DO
|
||||
!$OMP END PARALLEL
|
||||
|
||||
mo_v_ki_bi_ortho_erf_rk_cst_mu = mo_v_ki_bi_ortho_erf_rk_cst_mu * 0.5d0
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
! ---
|
||||
|
||||
BEGIN_PROVIDER [ double precision, mo_v_ki_bi_ortho_erf_rk_cst_mu_transp, (n_points_final_grid, mo_num, mo_num)]
|
||||
|
||||
BEGIN_DOC
|
||||
!
|
||||
! int dr phi_i(r) phi_j(r) (erf(mu(R) |r - R|) - 1)/(2|r - R|) on the BI-ORTHO MO basis
|
||||
!
|
||||
END_DOC
|
||||
|
||||
implicit none
|
||||
integer :: ipoint, i, j
|
||||
|
||||
do i = 1, mo_num
|
||||
do j = 1, mo_num
|
||||
do ipoint = 1, n_points_final_grid
|
||||
mo_v_ki_bi_ortho_erf_rk_cst_mu_transp(ipoint,j,i) = mo_v_ki_bi_ortho_erf_rk_cst_mu(j,i,ipoint)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
!FREE mo_v_ki_bi_ortho_erf_rk_cst_mu
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
! ---
|
||||
|
||||
! TODO :: optimization : transform into a DGEMM
|
||||
|
||||
BEGIN_PROVIDER [ double precision, mo_x_v_ki_bi_ortho_erf_rk_cst_mu, (mo_num, mo_num, 3, n_points_final_grid)]
|
||||
|
||||
BEGIN_DOC
|
||||
!
|
||||
! mo_x_v_ki_bi_ortho_erf_rk_cst_mu(k,i,m,ip) = int dr x(m) * chi_k(r) phi_i(r) (erf(mu |r - R_ip|) - 1)/2|r - R_ip| on the BI-ORTHO MO basis
|
||||
!
|
||||
! where chi_k(r)/phi_i(r) are left/right MOs, m=1 => x(m) = x, m=2 => x(m) = y, m=3 => x(m) = z,
|
||||
!
|
||||
! R_ip = the "ip"-th point of the DFT Grid
|
||||
!
|
||||
END_DOC
|
||||
|
||||
implicit none
|
||||
integer :: ipoint
|
||||
|
||||
!$OMP PARALLEL &
|
||||
!$OMP DEFAULT (NONE) &
|
||||
!$OMP PRIVATE (ipoint) &
|
||||
!$OMP SHARED (n_points_final_grid,x_v_ij_erf_rk_cst_mu_transp,mo_x_v_ki_bi_ortho_erf_rk_cst_mu)
|
||||
!$OMP DO SCHEDULE (dynamic)
|
||||
do ipoint = 1, n_points_final_grid
|
||||
|
||||
call ao_to_mo_bi_ortho( x_v_ij_erf_rk_cst_mu_transp (1,1,1,ipoint), size(x_v_ij_erf_rk_cst_mu_transp, 1) &
|
||||
, mo_x_v_ki_bi_ortho_erf_rk_cst_mu(1,1,1,ipoint), size(mo_x_v_ki_bi_ortho_erf_rk_cst_mu, 1) )
|
||||
call ao_to_mo_bi_ortho( x_v_ij_erf_rk_cst_mu_transp (1,1,2,ipoint), size(x_v_ij_erf_rk_cst_mu_transp, 1) &
|
||||
, mo_x_v_ki_bi_ortho_erf_rk_cst_mu(1,1,2,ipoint), size(mo_x_v_ki_bi_ortho_erf_rk_cst_mu, 1) )
|
||||
call ao_to_mo_bi_ortho( x_v_ij_erf_rk_cst_mu_transp (1,1,3,ipoint), size(x_v_ij_erf_rk_cst_mu_transp, 1) &
|
||||
, mo_x_v_ki_bi_ortho_erf_rk_cst_mu(1,1,3,ipoint), size(mo_x_v_ki_bi_ortho_erf_rk_cst_mu, 1) )
|
||||
|
||||
enddo
|
||||
!$OMP END DO
|
||||
!$OMP END PARALLEL
|
||||
|
||||
mo_x_v_ki_bi_ortho_erf_rk_cst_mu = 0.5d0 * mo_x_v_ki_bi_ortho_erf_rk_cst_mu
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
! ---
|
||||
|
||||
BEGIN_PROVIDER [ double precision, int2_grad1_u12_ao_transp, (ao_num, ao_num, 3, n_points_final_grid)]
|
||||
|
||||
implicit none
|
||||
integer :: i, j, ipoint
|
||||
double precision :: wall0, wall1
|
||||
|
||||
!print *, ' providing int2_grad1_u12_ao_transp ...'
|
||||
!call wall_time(wall0)
|
||||
|
||||
if(test_cycle_tc) then
|
||||
|
||||
PROVIDE int2_grad1_u12_ao_test
|
||||
|
||||
do ipoint = 1, n_points_final_grid
|
||||
do i = 1, ao_num
|
||||
do j = 1, ao_num
|
||||
int2_grad1_u12_ao_transp(j,i,1,ipoint) = int2_grad1_u12_ao_test(j,i,ipoint,1)
|
||||
int2_grad1_u12_ao_transp(j,i,2,ipoint) = int2_grad1_u12_ao_test(j,i,ipoint,2)
|
||||
int2_grad1_u12_ao_transp(j,i,3,ipoint) = int2_grad1_u12_ao_test(j,i,ipoint,3)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
FREE int2_grad1_u12_ao_test
|
||||
|
||||
else
|
||||
|
||||
PROVIDE int2_grad1_u12_ao
|
||||
|
||||
do ipoint = 1, n_points_final_grid
|
||||
do i = 1, ao_num
|
||||
do j = 1, ao_num
|
||||
int2_grad1_u12_ao_transp(j,i,1,ipoint) = int2_grad1_u12_ao(j,i,ipoint,1)
|
||||
int2_grad1_u12_ao_transp(j,i,2,ipoint) = int2_grad1_u12_ao(j,i,ipoint,2)
|
||||
int2_grad1_u12_ao_transp(j,i,3,ipoint) = int2_grad1_u12_ao(j,i,ipoint,3)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
endif
|
||||
|
||||
!call wall_time(wall1)
|
||||
!print *, ' wall time for int2_grad1_u12_ao_transp (min) = ', (wall1 - wall0) / 60.d0
|
||||
!call print_memory_usage()
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
! ---
|
||||
|
||||
BEGIN_PROVIDER [double precision, int2_grad1_u12_bimo_transp, (mo_num, mo_num, 3, n_points_final_grid)]
|
||||
|
||||
implicit none
|
||||
integer :: ipoint
|
||||
double precision :: wall0, wall1
|
||||
|
||||
PROVIDE mo_l_coef mo_r_coef
|
||||
PROVIDE int2_grad1_u12_ao_transp
|
||||
|
||||
!print *, ' providing int2_grad1_u12_bimo_transp ...'
|
||||
!call wall_time(wall0)
|
||||
|
||||
!$OMP PARALLEL &
|
||||
!$OMP DEFAULT (NONE) &
|
||||
!$OMP PRIVATE (ipoint) &
|
||||
!$OMP SHARED (n_points_final_grid,int2_grad1_u12_ao_transp,int2_grad1_u12_bimo_transp)
|
||||
!$OMP DO SCHEDULE (dynamic)
|
||||
do ipoint = 1, n_points_final_grid
|
||||
call ao_to_mo_bi_ortho( int2_grad1_u12_ao_transp (1,1,1,ipoint), size(int2_grad1_u12_ao_transp , 1) &
|
||||
, int2_grad1_u12_bimo_transp(1,1,1,ipoint), size(int2_grad1_u12_bimo_transp, 1) )
|
||||
call ao_to_mo_bi_ortho( int2_grad1_u12_ao_transp (1,1,2,ipoint), size(int2_grad1_u12_ao_transp , 1) &
|
||||
, int2_grad1_u12_bimo_transp(1,1,2,ipoint), size(int2_grad1_u12_bimo_transp, 1) )
|
||||
call ao_to_mo_bi_ortho( int2_grad1_u12_ao_transp (1,1,3,ipoint), size(int2_grad1_u12_ao_transp , 1) &
|
||||
, int2_grad1_u12_bimo_transp(1,1,3,ipoint), size(int2_grad1_u12_bimo_transp, 1) )
|
||||
enddo
|
||||
!$OMP END DO
|
||||
!$OMP END PARALLEL
|
||||
|
||||
!FREE int2_grad1_u12_ao_transp
|
||||
|
||||
!call wall_time(wall1)
|
||||
!print *, ' wall time for int2_grad1_u12_bimo_transp (min) =', (wall1 - wall0) / 60.d0
|
||||
!call print_memory_usage()
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
! ---
|
||||
|
||||
BEGIN_PROVIDER [double precision, int2_grad1_u12_bimo_t_old, (n_points_final_grid, 3, mo_num, mo_num)]
|
||||
|
||||
implicit none
|
||||
integer :: i, j, ipoint
|
||||
double precision :: wall0, wall1
|
||||
|
||||
!call wall_time(wall0)
|
||||
!print *, ' providing int2_grad1_u12_bimo_t_old ...'
|
||||
|
||||
PROVIDE mo_l_coef mo_r_coef
|
||||
PROVIDE int2_grad1_u12_bimo_transp
|
||||
|
||||
do ipoint = 1, n_points_final_grid
|
||||
do i = 1, mo_num
|
||||
do j = 1, mo_num
|
||||
int2_grad1_u12_bimo_t_old(ipoint,1,j,i) = int2_grad1_u12_bimo_transp(j,i,1,ipoint)
|
||||
int2_grad1_u12_bimo_t_old(ipoint,2,j,i) = int2_grad1_u12_bimo_transp(j,i,2,ipoint)
|
||||
int2_grad1_u12_bimo_t_old(ipoint,3,j,i) = int2_grad1_u12_bimo_transp(j,i,3,ipoint)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
FREE int2_grad1_u12_bimo_transp
|
||||
|
||||
!call wall_time(wall1)
|
||||
!print *, ' wall time for int2_grad1_u12_bimo_t_old (min) =', (wall1 - wall0) / 60.d0
|
||||
!call print_memory_usage()
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
! ---
|
||||
|
||||
BEGIN_PROVIDER [double precision, int2_grad1_u12_ao_t, (n_points_final_grid, 3, ao_num, ao_num)]
|
||||
|
||||
implicit none
|
||||
integer :: i, j, ipoint
|
||||
double precision :: wall0, wall1
|
||||
|
||||
!call wall_time(wall0)
|
||||
!print *, ' providing int2_grad1_u12_ao_t ...'
|
||||
|
||||
PROVIDE int2_grad1_u12_ao
|
||||
|
||||
do ipoint = 1, n_points_final_grid
|
||||
do i = 1, ao_num
|
||||
do j = 1, ao_num
|
||||
int2_grad1_u12_ao_t(ipoint,1,j,i) = int2_grad1_u12_ao(j,i,ipoint,1)
|
||||
int2_grad1_u12_ao_t(ipoint,2,j,i) = int2_grad1_u12_ao(j,i,ipoint,2)
|
||||
int2_grad1_u12_ao_t(ipoint,3,j,i) = int2_grad1_u12_ao(j,i,ipoint,3)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
!call wall_time(wall1)
|
||||
!print *, ' wall time for int2_grad1_u12_ao_t (min) =', (wall1 - wall0) / 60.d0
|
||||
!call print_memory_usage()
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
! ---
|
||||
|
||||
BEGIN_PROVIDER [ double precision, mo_x_v_ki_bi_ortho_erf_rk_cst_mu_transp, (n_points_final_grid, 3, mo_num, mo_num)]
|
||||
|
||||
implicit none
|
||||
integer :: i, j, ipoint
|
||||
|
||||
do i = 1, mo_num
|
||||
do j = 1, mo_num
|
||||
do ipoint = 1, n_points_final_grid
|
||||
mo_x_v_ki_bi_ortho_erf_rk_cst_mu_transp(ipoint,1,j,i) = mo_x_v_ki_bi_ortho_erf_rk_cst_mu(j,i,1,ipoint)
|
||||
mo_x_v_ki_bi_ortho_erf_rk_cst_mu_transp(ipoint,2,j,i) = mo_x_v_ki_bi_ortho_erf_rk_cst_mu(j,i,2,ipoint)
|
||||
mo_x_v_ki_bi_ortho_erf_rk_cst_mu_transp(ipoint,3,j,i) = mo_x_v_ki_bi_ortho_erf_rk_cst_mu(j,i,3,ipoint)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
END_PROVIDER
|
||||
|
||||
! ---
|
||||
|
||||
BEGIN_PROVIDER [ double precision, x_W_ki_bi_ortho_erf_rk, (n_points_final_grid, 3, mo_num, mo_num)]
|
||||
|
||||
BEGIN_DOC
|
||||
!
|
||||
! x_W_ki_bi_ortho_erf_rk(ip,m,k,i) = \int dr chi_k(r) \frac{(1 - erf(mu |r-R_ip|))}{2|r-R_ip|} (x(m)-R_ip(m)) phi_i(r) ON THE BI-ORTHO MO BASIS
|
||||
!
|
||||
! where chi_k(r)/phi_i(r) are left/right MOs, m=1 => X(m) = x, m=2 => X(m) = y, m=3 => X(m) = z,
|
||||
!
|
||||
! R_ip = the "ip"-th point of the DFT Grid
|
||||
END_DOC
|
||||
|
||||
implicit none
|
||||
include 'constants.include.F'
|
||||
|
||||
integer :: ipoint, m, i, k
|
||||
double precision :: xyz
|
||||
double precision :: wall0, wall1
|
||||
|
||||
!print*, ' providing x_W_ki_bi_ortho_erf_rk ...'
|
||||
!call wall_time(wall0)
|
||||
|
||||
!$OMP PARALLEL &
|
||||
!$OMP DEFAULT (NONE) &
|
||||
!$OMP PRIVATE (ipoint,m,i,k,xyz) &
|
||||
!$OMP SHARED (x_W_ki_bi_ortho_erf_rk,n_points_final_grid,mo_x_v_ki_bi_ortho_erf_rk_cst_mu_transp,mo_v_ki_bi_ortho_erf_rk_cst_mu_transp,mo_num,final_grid_points)
|
||||
!$OMP DO SCHEDULE (dynamic)
|
||||
do i = 1, mo_num
|
||||
do k = 1, mo_num
|
||||
do m = 1, 3
|
||||
do ipoint = 1, n_points_final_grid
|
||||
xyz = final_grid_points(m,ipoint)
|
||||
x_W_ki_bi_ortho_erf_rk(ipoint,m,k,i) = mo_x_v_ki_bi_ortho_erf_rk_cst_mu_transp(ipoint,m,k,i) - xyz * mo_v_ki_bi_ortho_erf_rk_cst_mu_transp(ipoint,k,i)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
!$OMP END DO
|
||||
!$OMP END PARALLEL
|
||||
|
||||
! FREE mo_v_ki_bi_ortho_erf_rk_cst_mu_transp
|
||||
! FREE mo_x_v_ki_bi_ortho_erf_rk_cst_mu_transp
|
||||
|
||||
!call wall_time(wall1)
|
||||
!print *, ' time to provide x_W_ki_bi_ortho_erf_rk = ', wall1 - wall0
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
! ---
|
||||
|
||||
BEGIN_PROVIDER [ double precision, x_W_ki_bi_ortho_erf_rk_diag, (n_points_final_grid, 3, mo_num)]
|
||||
BEGIN_DOC
|
||||
! x_W_ki_bi_ortho_erf_rk_diag(ip,m,i) = \int dr chi_i(r) (1 - erf(mu |r-R_ip|)) (x(m)-X(m)_ip) phi_i(r) ON THE BI-ORTHO MO BASIS
|
||||
!
|
||||
! where chi_k(r)/phi_i(r) are left/right MOs, m=1 => X(m) = x, m=2 => X(m) = y, m=3 => X(m) = z,
|
||||
!
|
||||
! R_ip = the "ip"-th point of the DFT Grid
|
||||
END_DOC
|
||||
|
||||
implicit none
|
||||
include 'constants.include.F'
|
||||
|
||||
integer :: ipoint, m, i
|
||||
double precision :: xyz
|
||||
double precision :: wall0, wall1
|
||||
|
||||
!print*,'providing x_W_ki_bi_ortho_erf_rk_diag ...'
|
||||
!call wall_time(wall0)
|
||||
|
||||
!$OMP PARALLEL &
|
||||
!$OMP DEFAULT (NONE) &
|
||||
!$OMP PRIVATE (ipoint,m,i,xyz) &
|
||||
!$OMP SHARED (x_W_ki_bi_ortho_erf_rk_diag,n_points_final_grid,mo_x_v_ki_bi_ortho_erf_rk_cst_mu_transp,mo_v_ki_bi_ortho_erf_rk_cst_mu_transp,mo_num,final_grid_points)
|
||||
!$OMP DO SCHEDULE (dynamic)
|
||||
do i = 1, mo_num
|
||||
do m = 1, 3
|
||||
do ipoint = 1, n_points_final_grid
|
||||
xyz = final_grid_points(m,ipoint)
|
||||
x_W_ki_bi_ortho_erf_rk_diag(ipoint,m,i) = mo_x_v_ki_bi_ortho_erf_rk_cst_mu_transp(ipoint,m,i,i) - xyz * mo_v_ki_bi_ortho_erf_rk_cst_mu_transp(ipoint,i,i)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
!$OMP END DO
|
||||
!$OMP END PARALLEL
|
||||
|
||||
!call wall_time(wall1)
|
||||
!print*,'time to provide x_W_ki_bi_ortho_erf_rk_diag = ',wall1 - wall0
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
! ---
|
||||
|
||||
@ -16,7 +16,7 @@
|
||||
double precision :: r(3)
|
||||
double precision, allocatable :: aos_r(:,:)
|
||||
|
||||
call cpu_time(tt0)
|
||||
call wall_time(tt0)
|
||||
|
||||
allocate(aos_r(ao_num,n_points_final_grid))
|
||||
|
||||
@ -27,7 +27,7 @@
|
||||
call give_all_aos_at_r(r, aos_r(1,1))
|
||||
|
||||
|
||||
call cpu_time(tt2)
|
||||
call wall_time(tt2)
|
||||
|
||||
!$OMP PARALLEL &
|
||||
!$OMP DEFAULT (NONE) &
|
||||
@ -43,7 +43,7 @@
|
||||
!$OMP END DO
|
||||
!$OMP END PARALLEL
|
||||
|
||||
call cpu_time(tt3)
|
||||
call wall_time(tt3)
|
||||
write(*,"(A,2X,F15.7)") ' wall time for AOs on r (sec) = ', (tt3 - tt2)
|
||||
|
||||
|
||||
@ -63,7 +63,7 @@
|
||||
|
||||
deallocate(aos_r)
|
||||
|
||||
call cpu_time(tt1)
|
||||
call wall_time(tt1)
|
||||
write(*,"(A,2X,F15.7)") ' wall time for mos_l_in_r_array_transp & mos_r_in_r_array_transp (sec) = ', (tt1 - tt0)
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
Loading…
Reference in New Issue
Block a user