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fceee0dac4
| Author | SHA1 | Date |
|---|---|---|
 Anthony Scemama
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fceee0dac4 | |
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Anthony Scemama
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b14325fef4 | |
eginer
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7335e29784 | |
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eginer
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76732ff299 | |
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Anthony Scemama
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310872e177 | |
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Anthony Scemama
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a1eb62f66d | |
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eginer
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96f2312bec | |
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eginer
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13785b267c | |
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Abdallah Ammar
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bd8d45b99b | |
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Abdallah Ammar
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23acd603d0 | |
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Abdallah Ammar
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fd7a3c08ac | |
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Abdallah Ammar
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d43d960b1a | |
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Abdallah Ammar
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da8eac81e0 | |
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Abdallah Ammar
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c50018e8bd | |
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AbdAmmar
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a607f84c34 | |
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AbdAmmar
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7dd08defc4 | |
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AbdAmmar
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920573e175 |
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@ -322,6 +322,12 @@ END_PROVIDER
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BEGIN_PROVIDER [double precision, noL_0e]
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BEGIN_DOC
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!
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! < Phi_left | L | Phi_right >
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!
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END_DOC
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implicit none
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integer :: i, j, k, ipoint
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double precision :: t0, t1
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@ -330,10 +336,6 @@ BEGIN_PROVIDER [double precision, noL_0e]
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double precision, allocatable :: tmp_M(:,:), tmp_S(:), tmp_O(:), tmp_J(:,:)
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double precision, allocatable :: tmp_M_priv(:,:), tmp_S_priv(:), tmp_O_priv(:), tmp_J_priv(:,:)
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call wall_time(t0)
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print*, " Providing noL_0e ..."
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if(elec_alpha_num .eq. elec_beta_num) then
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allocate(tmp(elec_beta_num))
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@ -708,11 +710,6 @@ BEGIN_PROVIDER [double precision, noL_0e]
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endif
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call wall_time(t1)
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print*, " Wall time for noL_0e (min) = ", (t1 - t0)/60.d0
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print*, " noL_0e = ", noL_0e
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END_PROVIDER
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! ---
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@ -123,7 +123,7 @@ subroutine give_integrals_3_body_bi_ort_spin( n, sigma_n, l, sigma_l, k, sigma_k
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endif
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return
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end subroutine give_integrals_3_body_bi_ort_spin
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end
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! ---
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@ -3,3 +3,4 @@ hamiltonian
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jastrow
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ao_tc_eff_map
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bi_ortho_mos
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trexio
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@ -34,21 +34,58 @@ subroutine print_aos()
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PROVIDE final_grid_points aos_in_r_array aos_grad_in_r_array aos_lapl_in_r_array
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do ipoint = 1, n_points_final_grid
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r(:) = final_grid_points(:,ipoint)
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print*, r
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enddo
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! do ipoint = 1, n_points_final_grid
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! r(:) = final_grid_points(:,ipoint)
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! print*, r
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! enddo
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double precision :: accu_vgl(5)
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double precision :: accu_vgl_nrm(5)
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do ipoint = 1, n_points_final_grid
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r(:) = final_grid_points(:,ipoint)
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do i = 1, ao_num
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ao_val = aos_in_r_array (i,ipoint)
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ao_der(:) = aos_grad_in_r_array(i,ipoint,:)
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ao_lap = aos_lapl_in_r_array(1,i,ipoint) + aos_lapl_in_r_array(2,i,ipoint) + aos_lapl_in_r_array(3,i,ipoint)
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write(*, '(5(f15.7, 3X))') ao_val, ao_der, ao_lap
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write(111, '(5(f15.7, 3X))') ao_val, ao_der, ao_lap
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enddo
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enddo
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do ipoint = 1, n_points_final_grid
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do i = 1, ao_num
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ao_val = aos_in_r_array_qmckl (i,ipoint)
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ao_der(:) = aos_grad_in_r_array_qmckl(i,ipoint,:)
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ao_lap = aos_lapl_in_r_array_qmckl(i,ipoint)
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write(222, '(5(f15.7, 3X))') ao_val, ao_der, ao_lap
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enddo
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enddo
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accu_vgl = 0.d0
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accu_vgl_nrm = 0.d0
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do ipoint = 1, n_points_final_grid
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do i = 1, ao_num
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ao_val = aos_in_r_array (i,ipoint)
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ao_der(:) = aos_grad_in_r_array(i,ipoint,:)
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ao_lap = aos_lapl_in_r_array(1,i,ipoint) + aos_lapl_in_r_array(2,i,ipoint) + aos_lapl_in_r_array(3,i,ipoint)
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accu_vgl_nrm(1) += dabs(ao_val)
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accu_vgl_nrm(2) += dabs(ao_der(1))
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accu_vgl_nrm(3) += dabs(ao_der(2))
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accu_vgl_nrm(4) += dabs(ao_der(3))
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accu_vgl_nrm(5) += dabs(ao_lap)
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ao_val -= aos_in_r_array_qmckl (i,ipoint)
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ao_der(:) -= aos_grad_in_r_array_qmckl(i,ipoint,:)
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ao_lap -= aos_lapl_in_r_array_qmckl(i,ipoint)
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accu_vgl(1) += dabs(ao_val)
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accu_vgl(2) += dabs(ao_der(1))
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accu_vgl(3) += dabs(ao_der(2))
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accu_vgl(4) += dabs(ao_der(3))
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accu_vgl(5) += dabs(ao_lap)
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enddo
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enddo
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accu_vgl(:) *= 1.d0 / accu_vgl_nrm(:)
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print *, accu_vgl
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return
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end
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@ -132,6 +132,7 @@ subroutine get_j1e_coef_fit_ao2(dim_fit, coef_fit)
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double precision, allocatable :: A(:,:,:,:), b(:), A_tmp(:,:,:,:)
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double precision, allocatable :: Pa(:,:), Pb(:,:), Pt(:,:)
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double precision, allocatable :: u1e_tmp(:), tmp(:,:,:)
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double precision, allocatable :: tmp1(:,:,:), tmp2(:,:,:)
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double precision, allocatable :: U(:,:), D(:), Vt(:,:), work(:)
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@ -176,26 +177,27 @@ subroutine get_j1e_coef_fit_ao2(dim_fit, coef_fit)
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! --- --- ---
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! get A
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allocate(tmp(n_points_final_grid,ao_num,ao_num))
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allocate(tmp1(n_points_final_grid,ao_num,ao_num), tmp2(n_points_final_grid,ao_num,ao_num))
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allocate(A(ao_num,ao_num,ao_num,ao_num))
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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 (n_points_final_grid, ao_num, final_weight_at_r_vector, aos_in_r_array_transp, tmp)
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!$OMP SHARED (n_points_final_grid, ao_num, final_weight_at_r_vector, aos_in_r_array_transp, tmp1, tmp2)
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!$OMP DO COLLAPSE(2)
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do j = 1, ao_num
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do i = 1, ao_num
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do ipoint = 1, n_points_final_grid
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tmp(ipoint,i,j) = dsqrt(final_weight_at_r_vector(ipoint)) * aos_in_r_array_transp(ipoint,i) * aos_in_r_array_transp(ipoint,j)
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tmp1(ipoint,i,j) = final_weight_at_r_vector(ipoint) * aos_in_r_array_transp(ipoint,i) * aos_in_r_array_transp(ipoint,j)
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tmp2(ipoint,i,j) = aos_in_r_array_transp(ipoint,i) * aos_in_r_array_transp(ipoint,j)
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enddo
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enddo
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enddo
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!$OMP END DO
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!$OMP END PARALLEL
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call dgemm( "T", "N", ao_num*ao_num, ao_num*ao_num, n_points_final_grid, 1.d0 &
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, tmp(1,1,1), n_points_final_grid, tmp(1,1,1), n_points_final_grid &
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call dgemm( "T", "N", ao_num*ao_num, ao_num*ao_num, n_points_final_grid, 1.d0 &
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, tmp1(1,1,1), n_points_final_grid, tmp2(1,1,1), n_points_final_grid &
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, 0.d0, A(1,1,1,1), ao_num*ao_num)
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allocate(A_tmp(ao_num,ao_num,ao_num,ao_num))
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@ -207,13 +209,13 @@ subroutine get_j1e_coef_fit_ao2(dim_fit, coef_fit)
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allocate(b(ao_num*ao_num))
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do ipoint = 1, n_points_final_grid
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u1e_tmp(ipoint) = dsqrt(final_weight_at_r_vector(ipoint)) * u1e_tmp(ipoint)
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u1e_tmp(ipoint) = u1e_tmp(ipoint)
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enddo
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call dgemv("T", n_points_final_grid, ao_num*ao_num, 1.d0, tmp(1,1,1), n_points_final_grid, u1e_tmp(1), 1, 0.d0, b(1), 1)
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call dgemv("T", n_points_final_grid, ao_num*ao_num, 1.d0, tmp1(1,1,1), n_points_final_grid, u1e_tmp(1), 1, 0.d0, b(1), 1)
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deallocate(u1e_tmp)
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deallocate(tmp)
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deallocate(tmp1, tmp2)
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! --- --- ---
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! solve Ax = b
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@ -4,7 +4,7 @@
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subroutine get_grad1_u12_withsq_r1_seq(ipoint, n_grid2, resx, resy, resz, res)
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BEGIN_DOC
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!
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!
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! grad_1 u(r1,r2)
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!
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! we use grid for r1 and extra_grid for r2
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@ -167,7 +167,7 @@ subroutine grad1_j12_r1_seq(r1, n_grid2, gradx, grady, gradz)
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integer :: jpoint
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integer :: i_nucl, p, mpA, npA, opA
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double precision :: r2(3)
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double precision :: dx, dy, dz, r12, tmp, r12_inv
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double precision :: dx, dy, dz, r12, tmp
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double precision :: mu_val, mu_tmp, mu_der(3)
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double precision :: rn(3), f1A, grad1_f1A(3), f2A, grad2_f2A(3), g12, grad1_g12(3)
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double precision :: tmp1, tmp2
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@ -181,7 +181,7 @@ subroutine grad1_j12_r1_seq(r1, n_grid2, gradx, grady, gradz)
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! d/dy1 j(mu,r12) = 0.5 * [(1 - erf(mu * r12)) / r12] * (y1 - y2)
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! d/dz1 j(mu,r12) = 0.5 * [(1 - erf(mu * r12)) / r12] * (z1 - z2)
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do jpoint = 1, n_points_extra_final_grid ! r2
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do jpoint = 1, n_points_extra_final_grid ! r2
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r2(1) = final_grid_points_extra(1,jpoint)
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r2(2) = final_grid_points_extra(2,jpoint)
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@ -191,19 +191,15 @@ subroutine grad1_j12_r1_seq(r1, n_grid2, gradx, grady, gradz)
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dy = r1(2) - r2(2)
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dz = r1(3) - r2(3)
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r12 = dx * dx + dy * dy + dz * dz
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if(r12 .lt. 1d-20) then
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gradx(jpoint) = 0.d0
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grady(jpoint) = 0.d0
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gradz(jpoint) = 0.d0
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r12 = dsqrt(dx * dx + dy * dy + dz * dz)
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if(r12 .lt. 1d-10) then
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gradx(jpoint) = 0.d0
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grady(jpoint) = 0.d0
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gradz(jpoint) = 0.d0
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cycle
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endif
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r12_inv = 1.d0/dsqrt(r12)
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r12 = r12*r12_inv
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tmp = 0.5d0 * (1.d0 - derf(mu_erf * r12)) * r12_inv
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tmp = 0.5d0 * (1.d0 - derf(mu_erf * r12)) / r12
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gradx(jpoint) = tmp * dx
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grady(jpoint) = tmp * dy
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@ -212,10 +208,10 @@ subroutine grad1_j12_r1_seq(r1, n_grid2, gradx, grady, gradz)
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elseif(j2e_type .eq. "Mur") then
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! d/dx1 j(mu(r1,r2),r12) = exp(-(mu(r1,r2)*r12)**2) /(2 *sqrt(pi) * mu(r1,r2)**2 ) d/dx1 mu(r1,r2)
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! d/dx1 j(mu(r1,r2),r12) = exp(-(mu(r1,r2)*r12)**2) /(2 *sqrt(pi) * mu(r1,r2)**2 ) d/dx1 mu(r1,r2)
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! + 0.5 * (1 - erf(mu(r1,r2) *r12))/r12 * (x1 - x2)
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do jpoint = 1, n_points_extra_final_grid ! r2
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do jpoint = 1, n_points_extra_final_grid ! r2
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r2(1) = final_grid_points_extra(1,jpoint)
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r2(2) = final_grid_points_extra(2,jpoint)
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@ -224,29 +220,23 @@ subroutine grad1_j12_r1_seq(r1, n_grid2, gradx, grady, gradz)
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dx = r1(1) - r2(1)
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dy = r1(2) - r2(2)
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dz = r1(3) - r2(3)
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r12 = dsqrt(dx * dx + dy * dy + dz * dz)
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r12 = dx * dx + dy * dy + dz * dz
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call mu_r_val_and_grad(r1, r2, mu_val, mu_der)
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mu_tmp = mu_val * r12
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tmp = inv_sq_pi_2 * dexp(-mu_tmp*mu_tmp) / (mu_val * mu_val)
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gradx(jpoint) = tmp * mu_der(1)
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grady(jpoint) = tmp * mu_der(2)
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gradz(jpoint) = tmp * mu_der(3)
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if(r12 .lt. 1d-20) then
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if(r12 .lt. 1d-10) then
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gradx(jpoint) = 0.d0
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grady(jpoint) = 0.d0
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gradz(jpoint) = 0.d0
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cycle
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endif
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r12_inv = 1.d0/dsqrt(r12)
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r12 = r12*r12_inv
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call mu_r_val_and_grad(r1, r2, mu_val, mu_der)
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mu_tmp = mu_val * r12
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tmp = inv_sq_pi_2 * dexp(-mu_tmp*mu_tmp) / (mu_val * mu_val)
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gradx(jpoint) = tmp * mu_der(1)
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grady(jpoint) = tmp * mu_der(2)
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gradz(jpoint) = tmp * mu_der(3)
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tmp = 0.5d0 * (1.d0 - derf(mu_tmp)) * r12_inv
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tmp = 0.5d0 * (1.d0 - derf(mu_tmp)) / r12
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gradx(jpoint) = gradx(jpoint) + tmp * dx
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grady(jpoint) = grady(jpoint) + tmp * dy
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@ -264,7 +254,7 @@ subroutine grad1_j12_r1_seq(r1, n_grid2, gradx, grady, gradz)
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PROVIDE a_boys
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do jpoint = 1, n_points_extra_final_grid ! r2
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do jpoint = 1, n_points_extra_final_grid ! r2
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r2(1) = final_grid_points_extra(1,jpoint)
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r2(2) = final_grid_points_extra(2,jpoint)
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@ -273,17 +263,14 @@ subroutine grad1_j12_r1_seq(r1, n_grid2, gradx, grady, gradz)
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dx = r1(1) - r2(1)
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dy = r1(2) - r2(2)
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dz = r1(3) - r2(3)
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r12 = dx * dx + dy * dy + dz * dz
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r12 = dsqrt(dx * dx + dy * dy + dz * dz)
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if(r12 .lt. 1d-10) then
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gradx(jpoint) = 0.d0
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grady(jpoint) = 0.d0
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gradz(jpoint) = 0.d0
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gradx(jpoint) = 0.d0
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grady(jpoint) = 0.d0
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gradz(jpoint) = 0.d0
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cycle
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endif
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r12 = dsqrt(r12)
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tmp = 1.d0 + a_boys * r12
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tmp = 0.5d0 / (r12 * tmp * tmp)
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@ -294,13 +281,16 @@ subroutine grad1_j12_r1_seq(r1, n_grid2, gradx, grady, gradz)
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elseif(j2e_type .eq. "Boys_Handy") then
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integer :: powmax
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powmax = max(maxval(jBH_m),maxval(jBH_n))
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integer :: powmax1, powmax, powmax2
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double precision, allocatable :: f1A_power(:), f2A_power(:), double_p(:), g12_power(:)
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allocate (f1A_power(-1:powmax), f2A_power(-1:powmax), g12_power(-1:powmax), double_p(0:powmax))
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do p=0,powmax
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powmax1 = max(maxval(jBH_m), maxval(jBH_n))
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powmax2 = maxval(jBH_o)
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powmax = max(powmax1, powmax2)
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allocate(f1A_power(-1:powmax), f2A_power(-1:powmax), g12_power(-1:powmax), double_p(0:powmax))
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do p = 0, powmax
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double_p(p) = dble(p)
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enddo
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@ -318,11 +308,10 @@ subroutine grad1_j12_r1_seq(r1, n_grid2, gradx, grady, gradz)
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r2(2) = final_grid_points_extra(2,jpoint)
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r2(3) = final_grid_points_extra(3,jpoint)
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gradx(jpoint) = 0.d0
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grady(jpoint) = 0.d0
|
||||
gradz(jpoint) = 0.d0
|
||||
|
||||
do i_nucl = 1, nucl_num
|
||||
gradx(jpoint) = 0.d0
|
||||
grady(jpoint) = 0.d0
|
||||
gradz(jpoint) = 0.d0
|
||||
do i_nucl = 1, nucl_num
|
||||
|
||||
rn(1) = nucl_coord(i_nucl,1)
|
||||
rn(2) = nucl_coord(i_nucl,2)
|
||||
|
|
@ -332,23 +321,15 @@ subroutine grad1_j12_r1_seq(r1, n_grid2, gradx, grady, gradz)
|
|||
call jBH_elem_fct_grad(jBH_en(i_nucl), r2, rn, f2A, grad2_f2A)
|
||||
call jBH_elem_fct_grad(jBH_ee(i_nucl), r1, r2, g12, grad1_g12)
|
||||
|
||||
|
||||
! Compute powers of f1A and f2A
|
||||
|
||||
do p = 1, maxval(jBH_m(:,i_nucl))
|
||||
do p = 1, powmax1
|
||||
f1A_power(p) = f1A_power(p-1) * f1A
|
||||
enddo
|
||||
|
||||
do p = 1, maxval(jBH_n(:,i_nucl))
|
||||
f2A_power(p) = f2A_power(p-1) * f2A
|
||||
enddo
|
||||
|
||||
do p = 1, maxval(jBH_o(:,i_nucl))
|
||||
do p = 1, powmax2
|
||||
g12_power(p) = g12_power(p-1) * g12
|
||||
enddo
|
||||
|
||||
|
||||
|
||||
do p = 1, jBH_size
|
||||
mpA = jBH_m(p,i_nucl)
|
||||
npA = jBH_n(p,i_nucl)
|
||||
|
|
@ -358,27 +339,22 @@ subroutine grad1_j12_r1_seq(r1, n_grid2, gradx, grady, gradz)
|
|||
tmp = tmp * 0.5d0
|
||||
endif
|
||||
|
||||
!TODO : Powers to optimize here
|
||||
|
||||
! tmp1 = 0.d0
|
||||
! if(mpA .gt. 0) then
|
||||
! tmp1 = tmp1 + dble(mpA) * f1A**(mpA-1) * f2A**npA
|
||||
! endif
|
||||
! if(npA .gt. 0) then
|
||||
! tmp1 = tmp1 + dble(npA) * f1A**(npA-1) * f2A**mpA
|
||||
! endif
|
||||
! tmp1 = tmp1 * g12**(opA)
|
||||
!
|
||||
! tmp2 = 0.d0
|
||||
! if(opA .gt. 0) then
|
||||
! tmp2 = tmp2 + dble(opA) * g12**(opA-1) * (f1A**(mpA) * f2A**(npA) + f1A**(npA) * f2A**(mpA))
|
||||
! endif
|
||||
|
||||
tmp1 = double_p(mpA) * f1A_power(mpA-1) * f2A_power(npA) + double_p(npA) * f1A_power(npA-1) * f2A_power(mpA)
|
||||
tmp1 = tmp1 * g12_power(opA)
|
||||
|
||||
tmp2 = double_p(opA) * g12_power(opA-1) * (f1A_power(mpA) * f2A_power(npA) + f1A_power(npA) * f2A_power(mpA))
|
||||
|
||||
!tmp1 = 0.d0
|
||||
!if(mpA .gt. 0) then
|
||||
! tmp1 = tmp1 + dble(mpA) * f1A**dble(mpA-1) * f2A**dble(npA)
|
||||
!endif
|
||||
!if(npA .gt. 0) then
|
||||
! tmp1 = tmp1 + dble(npA) * f1A**dble(npA-1) * f2A**dble(mpA)
|
||||
!endif
|
||||
!tmp1 = tmp1 * g12**dble(opA)
|
||||
!tmp2 = 0.d0
|
||||
!if(opA .gt. 0) then
|
||||
! tmp2 = tmp2 + dble(opA) * g12**dble(opA-1) * (f1A**dble(mpA) * f2A**dble(npA) + f1A**dble(npA) * f2A**dble(mpA))
|
||||
!endif
|
||||
|
||||
gradx(jpoint) = gradx(jpoint) + tmp * (tmp1 * grad1_f1A(1) + tmp2 * grad1_g12(1))
|
||||
grady(jpoint) = grady(jpoint) + tmp * (tmp1 * grad1_f1A(2) + tmp2 * grad1_g12(2))
|
||||
|
|
@ -418,10 +394,10 @@ subroutine grad1_jmu_r1_seq(mu, r1, n_grid2, gradx, grady, gradz)
|
|||
|
||||
integer :: jpoint
|
||||
double precision :: r2(3)
|
||||
double precision :: dx, dy, dz, r12, r12_inv, tmp
|
||||
double precision :: dx, dy, dz, r12, tmp
|
||||
|
||||
|
||||
do jpoint = 1, n_points_extra_final_grid ! r2
|
||||
do jpoint = 1, n_points_extra_final_grid ! r2
|
||||
|
||||
r2(1) = final_grid_points_extra(1,jpoint)
|
||||
r2(2) = final_grid_points_extra(2,jpoint)
|
||||
|
|
@ -431,19 +407,15 @@ subroutine grad1_jmu_r1_seq(mu, r1, n_grid2, gradx, grady, gradz)
|
|||
dy = r1(2) - r2(2)
|
||||
dz = r1(3) - r2(3)
|
||||
|
||||
r12 = dx * dx + dy * dy + dz * dz
|
||||
|
||||
if(r12 .lt. 1d-20) then
|
||||
gradx(jpoint) = 0.d0
|
||||
grady(jpoint) = 0.d0
|
||||
gradz(jpoint) = 0.d0
|
||||
r12 = dsqrt(dx * dx + dy * dy + dz * dz)
|
||||
if(r12 .lt. 1d-10) then
|
||||
gradx(jpoint) = 0.d0
|
||||
grady(jpoint) = 0.d0
|
||||
gradz(jpoint) = 0.d0
|
||||
cycle
|
||||
endif
|
||||
|
||||
r12_inv = 1.d0 / dsqrt(r12)
|
||||
r12 = r12 * r12_inv
|
||||
|
||||
tmp = 0.5d0 * (1.d0 - derf(mu * r12)) * r12_inv
|
||||
tmp = 0.5d0 * (1.d0 - derf(mu * r12)) / r12
|
||||
|
||||
gradx(jpoint) = tmp * dx
|
||||
grady(jpoint) = tmp * dy
|
||||
|
|
@ -467,7 +439,7 @@ subroutine j12_r1_seq(r1, n_grid2, res)
|
|||
integer :: jpoint
|
||||
double precision :: r2(3)
|
||||
double precision :: dx, dy, dz
|
||||
double precision :: mu_tmp, r12, mu_erf_inv
|
||||
double precision :: mu_tmp, r12
|
||||
|
||||
PROVIDE final_grid_points_extra
|
||||
|
||||
|
|
@ -475,21 +447,20 @@ subroutine j12_r1_seq(r1, n_grid2, res)
|
|||
|
||||
PROVIDE mu_erf
|
||||
|
||||
mu_erf_inv = 1.d0 / mu_erf
|
||||
do jpoint = 1, n_points_extra_final_grid ! r2
|
||||
|
||||
do jpoint = 1, n_points_extra_final_grid ! r2
|
||||
|
||||
r2(1) = final_grid_points_extra(1,jpoint)
|
||||
r2(2) = final_grid_points_extra(2,jpoint)
|
||||
r2(3) = final_grid_points_extra(3,jpoint)
|
||||
|
||||
|
||||
dx = r1(1) - r2(1)
|
||||
dy = r1(2) - r2(2)
|
||||
dz = r1(3) - r2(3)
|
||||
r12 = dsqrt(dx * dx + dy * dy + dz * dz)
|
||||
|
||||
mu_tmp = mu_erf * r12
|
||||
|
||||
res(jpoint) = 0.5d0 * r12 * (1.d0 - derf(mu_tmp)) - inv_sq_pi_2 * dexp(-mu_tmp*mu_tmp) * mu_erf_inv
|
||||
|
||||
res(jpoint) = 0.5d0 * r12 * (1.d0 - derf(mu_tmp)) - inv_sq_pi_2 * dexp(-mu_tmp*mu_tmp) / mu_erf
|
||||
enddo
|
||||
|
||||
elseif(j2e_type .eq. "Boys") then
|
||||
|
|
@ -498,7 +469,7 @@ subroutine j12_r1_seq(r1, n_grid2, res)
|
|||
|
||||
PROVIDE a_boys
|
||||
|
||||
do jpoint = 1, n_points_extra_final_grid ! r2
|
||||
do jpoint = 1, n_points_extra_final_grid ! r2
|
||||
|
||||
r2(1) = final_grid_points_extra(1,jpoint)
|
||||
r2(2) = final_grid_points_extra(2,jpoint)
|
||||
|
|
@ -540,19 +511,19 @@ subroutine jmu_r1_seq(mu, r1, n_grid2, res)
|
|||
|
||||
tmp1 = inv_sq_pi_2 / mu
|
||||
|
||||
do jpoint = 1, n_points_extra_final_grid ! r2
|
||||
|
||||
do jpoint = 1, n_points_extra_final_grid ! r2
|
||||
|
||||
r2(1) = final_grid_points_extra(1,jpoint)
|
||||
r2(2) = final_grid_points_extra(2,jpoint)
|
||||
r2(3) = final_grid_points_extra(3,jpoint)
|
||||
|
||||
|
||||
dx = r1(1) - r2(1)
|
||||
dy = r1(2) - r2(2)
|
||||
dz = r1(3) - r2(3)
|
||||
r12 = dsqrt(dx * dx + dy * dy + dz * dz)
|
||||
|
||||
tmp2 = mu * r12
|
||||
|
||||
|
||||
res(jpoint) = 0.5d0 * r12 * (1.d0 - derf(tmp2)) - tmp1 * dexp(-tmp2*tmp2)
|
||||
enddo
|
||||
|
||||
|
|
@ -579,7 +550,7 @@ subroutine env_nucl_r1_seq(n_grid2, res)
|
|||
|
||||
res = 1.d0
|
||||
|
||||
do jpoint = 1, n_points_extra_final_grid ! r2
|
||||
do jpoint = 1, n_points_extra_final_grid ! r2
|
||||
r(1) = final_grid_points_extra(1,jpoint)
|
||||
r(2) = final_grid_points_extra(2,jpoint)
|
||||
r(3) = final_grid_points_extra(3,jpoint)
|
||||
|
|
@ -598,7 +569,7 @@ subroutine env_nucl_r1_seq(n_grid2, res)
|
|||
|
||||
res = 1.d0
|
||||
|
||||
do jpoint = 1, n_points_extra_final_grid ! r2
|
||||
do jpoint = 1, n_points_extra_final_grid ! r2
|
||||
r(1) = final_grid_points_extra(1,jpoint)
|
||||
r(2) = final_grid_points_extra(2,jpoint)
|
||||
r(3) = final_grid_points_extra(3,jpoint)
|
||||
|
|
@ -618,7 +589,7 @@ subroutine env_nucl_r1_seq(n_grid2, res)
|
|||
|
||||
res = 1.d0
|
||||
|
||||
do jpoint = 1, n_points_extra_final_grid ! r2
|
||||
do jpoint = 1, n_points_extra_final_grid ! r2
|
||||
r(1) = final_grid_points_extra(1,jpoint)
|
||||
r(2) = final_grid_points_extra(2,jpoint)
|
||||
r(3) = final_grid_points_extra(3,jpoint)
|
||||
|
|
@ -636,7 +607,7 @@ subroutine env_nucl_r1_seq(n_grid2, res)
|
|||
|
||||
res = 1.d0
|
||||
|
||||
do jpoint = 1, n_points_extra_final_grid ! r2
|
||||
do jpoint = 1, n_points_extra_final_grid ! r2
|
||||
r(1) = final_grid_points_extra(1,jpoint)
|
||||
r(2) = final_grid_points_extra(2,jpoint)
|
||||
r(3) = final_grid_points_extra(3,jpoint)
|
||||
|
|
@ -666,7 +637,7 @@ end
|
|||
subroutine get_grad1_u12_2e_r1_seq(ipoint, n_grid2, resx, resy, resz)
|
||||
|
||||
BEGIN_DOC
|
||||
!
|
||||
!
|
||||
! grad_1 u_2e(r1,r2)
|
||||
!
|
||||
! we use grid for r1 and extra_grid for r2
|
||||
|
|
@ -786,7 +757,7 @@ end
|
|||
subroutine get_u12_2e_r1_seq(ipoint, n_grid2, res)
|
||||
|
||||
BEGIN_DOC
|
||||
!
|
||||
!
|
||||
! u_2e(r1,r2)
|
||||
!
|
||||
! we use grid for r1 and extra_grid for r2
|
||||
|
|
@ -909,7 +880,7 @@ subroutine jBH_elem_fct_grad(alpha, r1, r2, fct, grad1_fct)
|
|||
endif
|
||||
|
||||
return
|
||||
end
|
||||
end
|
||||
|
||||
! ---
|
||||
|
||||
|
|
|
|||
|
|
@ -179,7 +179,7 @@ double precision function num_v_ij_erf_rk_cst_mu_env(i, j, ipoint)
|
|||
dx = r1(1) - r2(1)
|
||||
dy = r1(2) - r2(2)
|
||||
dz = r1(3) - r2(3)
|
||||
r12 = dsqrt( dx * dx + dy * dy + dz * dz )
|
||||
r12 = dsqrt(dx*dx + dy*dy + dz*dz)
|
||||
if(r12 .lt. 1d-10) cycle
|
||||
|
||||
tmp1 = (derf(mu_erf * r12) - 1.d0) / r12
|
||||
|
|
@ -228,7 +228,7 @@ subroutine num_x_v_ij_erf_rk_cst_mu_env(i, j, ipoint, integ)
|
|||
dx = r1(1) - r2(1)
|
||||
dy = r1(2) - r2(2)
|
||||
dz = r1(3) - r2(3)
|
||||
r12 = dsqrt( dx * dx + dy * dy + dz * dz )
|
||||
r12 = dsqrt(dx*dx + dy*dy + dz*dz)
|
||||
if(r12 .lt. 1d-10) cycle
|
||||
|
||||
tmp1 = (derf(mu_erf * r12) - 1.d0) / r12
|
||||
|
|
@ -530,7 +530,7 @@ subroutine num_int2_u_grad1u_total_env2(i, j, ipoint, integ)
|
|||
dx = r1(1) - r2(1)
|
||||
dy = r1(2) - r2(2)
|
||||
dz = r1(3) - r2(3)
|
||||
r12 = dsqrt( dx * dx + dy * dy + dz * dz )
|
||||
r12 = dsqrt(dx*dx + dy*dy + dz*dz)
|
||||
if(r12 .lt. 1d-10) cycle
|
||||
|
||||
tmp0 = env_nucl(r2)
|
||||
|
|
|
|||
|
|
@ -75,3 +75,107 @@ BEGIN_PROVIDER [ integer*8, qmckl_ctx_jastrow ]
|
|||
endif
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
BEGIN_PROVIDER [ double precision, aos_in_r_array_qmckl, (ao_num,n_points_final_grid)]
|
||||
&BEGIN_PROVIDER [ double precision, aos_grad_in_r_array_qmckl, (ao_num,n_points_final_grid,3)]
|
||||
&BEGIN_PROVIDER [ double precision, aos_lapl_in_r_array_qmckl, (ao_num, n_points_final_grid)]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! AOS computed with qmckl
|
||||
END_DOC
|
||||
use qmckl
|
||||
|
||||
integer*8 :: qmckl_ctx
|
||||
integer(qmckl_exit_code) :: rc
|
||||
|
||||
qmckl_ctx = qmckl_context_create()
|
||||
|
||||
rc = qmckl_trexio_read(qmckl_ctx, trexio_file, 1_8*len(trim(trexio_filename)))
|
||||
if (rc /= QMCKL_SUCCESS) then
|
||||
print *, irp_here, 'qmckl error in read_trexio'
|
||||
rc = qmckl_check(qmckl_ctx, rc)
|
||||
stop -1
|
||||
endif
|
||||
|
||||
rc = qmckl_set_point(qmckl_ctx, 'N', n_points_final_grid*1_8, final_grid_points, n_points_final_grid*3_8)
|
||||
if (rc /= QMCKL_SUCCESS) then
|
||||
print *, irp_here, 'qmckl error in set_electron_point'
|
||||
rc = qmckl_check(qmckl_ctx, rc)
|
||||
stop -1
|
||||
endif
|
||||
|
||||
double precision, allocatable :: vgl(:,:,:)
|
||||
allocate( vgl(ao_num,5,n_points_final_grid))
|
||||
rc = qmckl_get_ao_basis_ao_vgl_inplace(qmckl_ctx, vgl, n_points_final_grid*ao_num*5_8)
|
||||
if (rc /= QMCKL_SUCCESS) then
|
||||
print *, irp_here, 'qmckl error in get_ao_vgl'
|
||||
rc = qmckl_check(qmckl_ctx, rc)
|
||||
stop -1
|
||||
endif
|
||||
|
||||
integer :: i,k
|
||||
do k=1,n_points_final_grid
|
||||
do i=1,ao_num
|
||||
aos_in_r_array_qmckl(i,k) = vgl(i,1,k)
|
||||
aos_grad_in_r_array_qmckl(i,k,1) = vgl(i,2,k)
|
||||
aos_grad_in_r_array_qmckl(i,k,2) = vgl(i,3,k)
|
||||
aos_grad_in_r_array_qmckl(i,k,3) = vgl(i,4,k)
|
||||
aos_lapl_in_r_array_qmckl(i,k) = vgl(i,5,k)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
BEGIN_PROVIDER [ double precision, mos_in_r_array_qmckl, (mo_num,n_points_final_grid)]
|
||||
&BEGIN_PROVIDER [ double precision, mos_grad_in_r_array_qmckl, (mo_num,n_points_final_grid,3)]
|
||||
&BEGIN_PROVIDER [ double precision, mos_lapl_in_r_array_qmckl, (mo_num, n_points_final_grid)]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! moS computed with qmckl
|
||||
END_DOC
|
||||
use qmckl
|
||||
|
||||
integer*8 :: qmckl_ctx
|
||||
integer(qmckl_exit_code) :: rc
|
||||
|
||||
qmckl_ctx = qmckl_context_create()
|
||||
|
||||
rc = qmckl_trexio_read(qmckl_ctx, trexio_file, 1_8*len(trim(trexio_filename)))
|
||||
if (rc /= QMCKL_SUCCESS) then
|
||||
print *, irp_here, 'qmckl error in read_trexio'
|
||||
rc = qmckl_check(qmckl_ctx, rc)
|
||||
stop -1
|
||||
endif
|
||||
|
||||
rc = qmckl_set_point(qmckl_ctx, 'N', n_points_final_grid*1_8, final_grid_points, n_points_final_grid*3_8)
|
||||
if (rc /= QMCKL_SUCCESS) then
|
||||
print *, irp_here, 'qmckl error in set_electron_point'
|
||||
rc = qmckl_check(qmckl_ctx, rc)
|
||||
stop -1
|
||||
endif
|
||||
|
||||
double precision, allocatable :: vgl(:,:,:)
|
||||
allocate( vgl(mo_num,5,n_points_final_grid))
|
||||
rc = qmckl_get_mo_basis_mo_vgl_inplace(qmckl_ctx, vgl, n_points_final_grid*mo_num*5_8)
|
||||
if (rc /= QMCKL_SUCCESS) then
|
||||
print *, irp_here, 'qmckl error in get_mo_vgl'
|
||||
rc = qmckl_check(qmckl_ctx, rc)
|
||||
stop -1
|
||||
endif
|
||||
|
||||
integer :: i,k
|
||||
do k=1,n_points_final_grid
|
||||
do i=1,mo_num
|
||||
mos_in_r_array_qmckl(i,k) = vgl(i,1,k)
|
||||
mos_grad_in_r_array_qmckl(i,k,1) = vgl(i,2,k)
|
||||
mos_grad_in_r_array_qmckl(i,k,2) = vgl(i,3,k)
|
||||
mos_grad_in_r_array_qmckl(i,k,3) = vgl(i,4,k)
|
||||
mos_lapl_in_r_array_qmckl(i,k) = vgl(i,5,k)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
|
|
|
|||
|
|
@ -63,12 +63,10 @@
|
|||
do i_pass = 1, n_pass
|
||||
ii = (i_pass-1)*n_blocks + 1
|
||||
|
||||
!$OMP PARALLEL &
|
||||
!$OMP DEFAULT (NONE) &
|
||||
!$OMP PRIVATE (i_blocks, ipoint) &
|
||||
!$OMP SHARED (n_blocks, n_points_extra_final_grid, ii, &
|
||||
!$OMP final_grid_points, tmp_grad1_u12, &
|
||||
!$OMP tmp_grad1_u12_squared)
|
||||
!$OMP PARALLEL &
|
||||
!$OMP DEFAULT (NONE) &
|
||||
!$OMP PRIVATE (i_blocks, ipoint) &
|
||||
!$OMP SHARED (n_blocks, n_points_extra_final_grid, ii, final_grid_points, tmp_grad1_u12, tmp_grad1_u12_squared)
|
||||
!$OMP DO
|
||||
do i_blocks = 1, n_blocks
|
||||
ipoint = ii - 1 + i_blocks ! r1
|
||||
|
|
@ -99,12 +97,10 @@
|
|||
|
||||
ii = n_pass*n_blocks + 1
|
||||
|
||||
!$OMP PARALLEL &
|
||||
!$OMP DEFAULT (NONE) &
|
||||
!$OMP PRIVATE (i_rest, ipoint) &
|
||||
!$OMP SHARED (n_rest, n_points_extra_final_grid, ii, &
|
||||
!$OMP final_grid_points, tmp_grad1_u12, &
|
||||
!$OMP tmp_grad1_u12_squared)
|
||||
!$OMP PARALLEL &
|
||||
!$OMP DEFAULT (NONE) &
|
||||
!$OMP PRIVATE (i_rest, ipoint) &
|
||||
!$OMP SHARED (n_rest, n_points_extra_final_grid, ii, final_grid_points, tmp_grad1_u12, tmp_grad1_u12_squared)
|
||||
!$OMP DO
|
||||
do i_rest = 1, n_rest
|
||||
ipoint = ii - 1 + i_rest ! r1
|
||||
|
|
|
|||
|
|
@ -1125,6 +1125,7 @@ subroutine test_fit_coef_A1()
|
|||
double precision :: accu, norm, diff
|
||||
double precision, allocatable :: A1(:,:)
|
||||
double precision, allocatable :: A2(:,:,:,:), tmp(:,:,:)
|
||||
double precision, allocatable :: tmp1(:,:,:), tmp2(:,:,:)
|
||||
|
||||
! ---
|
||||
|
||||
|
|
@ -1165,16 +1166,17 @@ subroutine test_fit_coef_A1()
|
|||
|
||||
call wall_time(t1)
|
||||
|
||||
allocate(tmp(ao_num,ao_num,n_points_final_grid))
|
||||
allocate(tmp1(ao_num,ao_num,n_points_final_grid), tmp2(ao_num,ao_num,n_points_final_grid))
|
||||
!$OMP PARALLEL &
|
||||
!$OMP DEFAULT (NONE) &
|
||||
!$OMP PRIVATE (i, j, ipoint) &
|
||||
!$OMP SHARED (n_points_final_grid, ao_num, final_weight_at_r_vector, aos_in_r_array_transp, tmp)
|
||||
!$OMP SHARED (n_points_final_grid, ao_num, final_weight_at_r_vector, aos_in_r_array_transp, tmp1, tmp2)
|
||||
!$OMP DO COLLAPSE(2)
|
||||
do j = 1, ao_num
|
||||
do i = 1, ao_num
|
||||
do ipoint = 1, n_points_final_grid
|
||||
tmp(i,j,ipoint) = dsqrt(final_weight_at_r_vector(ipoint)) * aos_in_r_array_transp(ipoint,i) * aos_in_r_array_transp(ipoint,j)
|
||||
tmp1(i,j,ipoint) = final_weight_at_r_vector(ipoint) * aos_in_r_array_transp(ipoint,i) * aos_in_r_array_transp(ipoint,j)
|
||||
tmp2(i,j,ipoint) = aos_in_r_array_transp(ipoint,i) * aos_in_r_array_transp(ipoint,j)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
|
@ -1184,9 +1186,9 @@ subroutine test_fit_coef_A1()
|
|||
allocate(A2(ao_num,ao_num,ao_num,ao_num))
|
||||
|
||||
call dgemm( "N", "T", ao_num*ao_num, ao_num*ao_num, n_points_final_grid, 1.d0 &
|
||||
, tmp(1,1,1), ao_num*ao_num, tmp(1,1,1), ao_num*ao_num &
|
||||
, tmp1(1,1,1), ao_num*ao_num, tmp2(1,1,1), ao_num*ao_num &
|
||||
, 0.d0, A2(1,1,1,1), ao_num*ao_num)
|
||||
deallocate(tmp)
|
||||
deallocate(tmp1, tmp2)
|
||||
|
||||
call wall_time(t2)
|
||||
print*, ' WALL TIME FOR A2 (min) =', (t2-t1)/60.d0
|
||||
|
|
@ -1238,6 +1240,7 @@ subroutine test_fit_coef_inv()
|
|||
double precision, allocatable :: A1(:,:), A1_inv(:,:), A1_tmp(:,:)
|
||||
double precision, allocatable :: A2(:,:,:,:), tmp(:,:,:), A2_inv(:,:,:,:)
|
||||
double precision, allocatable :: U(:,:), D(:), Vt(:,:), work(:), A2_tmp(:,:,:,:)
|
||||
double precision, allocatable :: tmp1(:,:,:), tmp2(:,:,:)
|
||||
|
||||
cutoff_svd = 5d-8
|
||||
|
||||
|
|
@ -1286,16 +1289,17 @@ subroutine test_fit_coef_inv()
|
|||
|
||||
call wall_time(t1)
|
||||
|
||||
allocate(tmp(n_points_final_grid,ao_num,ao_num))
|
||||
allocate(tmp1(n_points_final_grid,ao_num,ao_num), tmp2(n_points_final_grid,ao_num,ao_num))
|
||||
!$OMP PARALLEL &
|
||||
!$OMP DEFAULT (NONE) &
|
||||
!$OMP PRIVATE (i, j, ipoint) &
|
||||
!$OMP SHARED (n_points_final_grid, ao_num, final_weight_at_r_vector, aos_in_r_array_transp, tmp)
|
||||
!$OMP SHARED (n_points_final_grid, ao_num, final_weight_at_r_vector, aos_in_r_array_transp, tmp1, tmp2)
|
||||
!$OMP DO COLLAPSE(2)
|
||||
do j = 1, ao_num
|
||||
do i = 1, ao_num
|
||||
do ipoint = 1, n_points_final_grid
|
||||
tmp(ipoint,i,j) = dsqrt(final_weight_at_r_vector(ipoint)) * aos_in_r_array_transp(ipoint,i) * aos_in_r_array_transp(ipoint,j)
|
||||
tmp1(ipoint,i,j) = final_weight_at_r_vector(ipoint) * aos_in_r_array_transp(ipoint,i) * aos_in_r_array_transp(ipoint,j)
|
||||
tmp2(ipoint,i,j) = aos_in_r_array_transp(ipoint,i) * aos_in_r_array_transp(ipoint,j)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
|
@ -1304,11 +1308,11 @@ subroutine test_fit_coef_inv()
|
|||
|
||||
allocate(A2(ao_num,ao_num,ao_num,ao_num))
|
||||
|
||||
call dgemm( "T", "N", ao_num*ao_num, ao_num*ao_num, n_points_final_grid, 1.d0 &
|
||||
, tmp(1,1,1), n_points_final_grid, tmp(1,1,1), n_points_final_grid &
|
||||
call dgemm( "T", "N", ao_num*ao_num, ao_num*ao_num, n_points_final_grid, 1.d0 &
|
||||
, tmp1(1,1,1), n_points_final_grid, tmp2(1,1,1), n_points_final_grid &
|
||||
, 0.d0, A2(1,1,1,1), ao_num*ao_num)
|
||||
|
||||
deallocate(tmp)
|
||||
deallocate(tmp1, tmp2)
|
||||
|
||||
call wall_time(t2)
|
||||
print*, ' WALL TIME FOR A2 (min) =', (t2-t1)/60.d0
|
||||
|
|
|
|||
File diff suppressed because it is too large
Load Diff
|
|
@ -273,60 +273,6 @@ end
|
|||
|
||||
! ---
|
||||
|
||||
subroutine lapack_diag_non_sym_right(n, A, WR, WI, VR)
|
||||
|
||||
implicit none
|
||||
|
||||
integer, intent(in) :: n
|
||||
double precision, intent(in) :: A(n,n)
|
||||
double precision, intent(out) :: WR(n), WI(n), VR(n,n)
|
||||
|
||||
integer :: i, lda, ldvl, ldvr, LWORK, INFO
|
||||
double precision, allocatable :: Atmp(:,:), WORK(:), VL(:,:)
|
||||
|
||||
lda = n
|
||||
ldvl = 1
|
||||
ldvr = n
|
||||
|
||||
allocate( Atmp(n,n), VL(1,1) )
|
||||
Atmp(1:n,1:n) = A(1:n,1:n)
|
||||
|
||||
allocate(WORK(1))
|
||||
LWORK = -1
|
||||
call dgeev('N', 'V', n, Atmp, lda, WR, WI, VL, ldvl, VR, ldvr, WORK, LWORK, INFO)
|
||||
if(INFO.gt.0)then
|
||||
print*,'dgeev failed !!',INFO
|
||||
stop
|
||||
endif
|
||||
|
||||
LWORK = max(int(WORK(1)), 1) ! this is the optimal size of WORK
|
||||
deallocate(WORK)
|
||||
|
||||
allocate(WORK(LWORK))
|
||||
|
||||
! Actual diagonalization
|
||||
call dgeev('N', 'V', n, Atmp, lda, WR, WI, VL, ldvl, VR, ldvr, WORK, LWORK, INFO)
|
||||
if(INFO.ne.0) then
|
||||
print*,'dgeev failed !!', INFO
|
||||
stop
|
||||
endif
|
||||
|
||||
deallocate(Atmp, WORK, VL)
|
||||
|
||||
! print *, ' JOBL = F'
|
||||
! print *, ' eigenvalues'
|
||||
! do i = 1, n
|
||||
! write(*, '(1000(F16.10,X))') WR(i), WI(i)
|
||||
! enddo
|
||||
! print *, ' right eigenvect'
|
||||
! do i = 1, n
|
||||
! write(*, '(1000(F16.10,X))') VR(:,i)
|
||||
! enddo
|
||||
|
||||
end
|
||||
|
||||
! ---
|
||||
|
||||
subroutine non_hrmt_real_diag(n, A, leigvec, reigvec, n_real_eigv, eigval)
|
||||
|
||||
BEGIN_DOC
|
||||
|
|
@ -1780,70 +1726,6 @@ end
|
|||
|
||||
! ---
|
||||
|
||||
subroutine check_weighted_biorthog(n, m, W, Vl, Vr, thr_d, thr_nd, accu_d, accu_nd, S, stop_ifnot)
|
||||
|
||||
implicit none
|
||||
|
||||
integer, intent(in) :: n, m
|
||||
double precision, intent(in) :: Vl(n,m), Vr(n,m), W(n,n)
|
||||
double precision, intent(in) :: thr_d, thr_nd
|
||||
logical, intent(in) :: stop_ifnot
|
||||
double precision, intent(out) :: accu_d, accu_nd, S(m,m)
|
||||
|
||||
integer :: i, j
|
||||
double precision, allocatable :: SS(:,:), tmp(:,:)
|
||||
|
||||
print *, ' check weighted bi-orthogonality'
|
||||
|
||||
! ---
|
||||
|
||||
allocate(tmp(m,n))
|
||||
call dgemm( 'T', 'N', m, n, n, 1.d0 &
|
||||
, Vl, size(Vl, 1), W, size(W, 1) &
|
||||
, 0.d0, tmp, size(tmp, 1) )
|
||||
call dgemm( 'N', 'N', m, m, n, 1.d0 &
|
||||
, tmp, size(tmp, 1), Vr, size(Vr, 1) &
|
||||
, 0.d0, S, size(S, 1) )
|
||||
deallocate(tmp)
|
||||
|
||||
!print *, ' overlap matrix:'
|
||||
!do i = 1, m
|
||||
! write(*,'(1000(F16.10,X))') S(i,:)
|
||||
!enddo
|
||||
|
||||
accu_d = 0.d0
|
||||
accu_nd = 0.d0
|
||||
do i = 1, m
|
||||
do j = 1, m
|
||||
if(i==j) then
|
||||
accu_d = accu_d + dabs(S(i,i))
|
||||
else
|
||||
accu_nd = accu_nd + S(j,i) * S(j,i)
|
||||
endif
|
||||
enddo
|
||||
enddo
|
||||
accu_nd = dsqrt(accu_nd)
|
||||
|
||||
print *, ' accu_nd = ', accu_nd
|
||||
print *, ' accu_d = ', dabs(accu_d-dble(m))/dble(m)
|
||||
|
||||
! ---
|
||||
|
||||
if( stop_ifnot .and. ((accu_nd .gt. thr_nd) .or. dabs(accu_d-dble(m))/dble(m) .gt. thr_d) ) then
|
||||
print *, ' non bi-orthogonal vectors !'
|
||||
print *, ' accu_nd = ', accu_nd
|
||||
print *, ' accu_d = ', dabs(accu_d-dble(m))/dble(m)
|
||||
!print *, ' overlap matrix:'
|
||||
!do i = 1, m
|
||||
! write(*,'(1000(F16.10,X))') S(i,:)
|
||||
!enddo
|
||||
stop
|
||||
endif
|
||||
|
||||
end
|
||||
|
||||
! ---
|
||||
|
||||
subroutine check_biorthog(n, m, Vl, Vr, accu_d, accu_nd, S, thr_d, thr_nd, stop_ifnot)
|
||||
|
||||
implicit none
|
||||
|
|
|
|||
|
|
@ -1,670 +0,0 @@
|
|||
subroutine non_hrmt_diag_split_degen_bi_orthog(n, A, leigvec, reigvec, n_real_eigv, eigval)
|
||||
|
||||
BEGIN_DOC
|
||||
!
|
||||
! routine which returns the sorted REAL EIGENVALUES ONLY and corresponding LEFT/RIGHT eigenvetors
|
||||
!
|
||||
! of a non hermitian matrix A(n,n)
|
||||
!
|
||||
! n_real_eigv is the number of real eigenvalues, which might be smaller than the dimension "n"
|
||||
!
|
||||
END_DOC
|
||||
|
||||
implicit none
|
||||
|
||||
integer, intent(in) :: n
|
||||
double precision, intent(in) :: A(n,n)
|
||||
integer, intent(out) :: n_real_eigv
|
||||
double precision, intent(out) :: reigvec(n,n), leigvec(n,n), eigval(n)
|
||||
double precision, allocatable :: reigvec_tmp(:,:), leigvec_tmp(:,:)
|
||||
|
||||
integer :: i, j, n_degen,k , iteration
|
||||
double precision :: shift_current
|
||||
double precision :: r,thr,accu_d, accu_nd
|
||||
integer, allocatable :: iorder_origin(:),iorder(:)
|
||||
double precision, allocatable :: WR(:), WI(:), Vl(:,:), VR(:,:),S(:,:)
|
||||
double precision, allocatable :: Aw(:,:),diag_elem(:),A_save(:,:)
|
||||
double precision, allocatable :: im_part(:),re_part(:)
|
||||
double precision :: accu,thr_cut, thr_norm=1d0
|
||||
|
||||
|
||||
thr_cut = 1.d-15
|
||||
print*,'Computing the left/right eigenvectors ...'
|
||||
print*,'Using the degeneracy splitting algorithm'
|
||||
! initialization
|
||||
shift_current = 1.d-15
|
||||
iteration = 0
|
||||
print*,'***** iteration = ',iteration
|
||||
|
||||
|
||||
! pre-processing the matrix :: sorting by diagonal elements
|
||||
allocate(reigvec_tmp(n,n), leigvec_tmp(n,n))
|
||||
allocate(diag_elem(n),iorder_origin(n),A_save(n,n))
|
||||
! print*,'Aw'
|
||||
do i = 1, n
|
||||
iorder_origin(i) = i
|
||||
diag_elem(i) = A(i,i)
|
||||
! write(*,'(100(F16.10,X))')A(:,i)
|
||||
enddo
|
||||
call dsort(diag_elem, iorder_origin, n)
|
||||
do i = 1, n
|
||||
do j = 1, n
|
||||
A_save(j,i) = A(iorder_origin(j),iorder_origin(i))
|
||||
enddo
|
||||
enddo
|
||||
|
||||
allocate(WR(n), WI(n), VL(n,n), VR(n,n), Aw(n,n))
|
||||
allocate(im_part(n),iorder(n))
|
||||
allocate( S(n,n) )
|
||||
|
||||
|
||||
Aw = A_save
|
||||
call cancel_small_elmts(aw,n,thr_cut)
|
||||
call lapack_diag_non_sym(n,Aw,WR,WI,VL,VR)
|
||||
do i = 1, n
|
||||
im_part(i) = -dabs(WI(i))
|
||||
iorder(i) = i
|
||||
enddo
|
||||
call dsort(im_part, iorder, n)
|
||||
n_real_eigv = 0
|
||||
do i = 1, n
|
||||
if(dabs(WI(i)).lt.1.d-20)then
|
||||
n_real_eigv += 1
|
||||
else
|
||||
! print*,'Found an imaginary component to eigenvalue'
|
||||
! print*,'Re(i) + Im(i)',WR(i),WI(i)
|
||||
endif
|
||||
enddo
|
||||
if(n_real_eigv.ne.n)then
|
||||
shift_current = max(10.d0 * dabs(im_part(1)),shift_current*10.d0)
|
||||
print*,'Largest imaginary part found in eigenvalues = ',im_part(1)
|
||||
print*,'Splitting the degeneracies by ',shift_current
|
||||
else
|
||||
print*,'All eigenvalues are real !'
|
||||
endif
|
||||
|
||||
|
||||
do while(n_real_eigv.ne.n)
|
||||
iteration += 1
|
||||
print*,'***** iteration = ',iteration
|
||||
if(shift_current.gt.1.d-3)then
|
||||
print*,'shift_current > 1.d-3 !!'
|
||||
print*,'Your matrix intrinsically contains complex eigenvalues'
|
||||
stop
|
||||
endif
|
||||
Aw = A_save
|
||||
call cancel_small_elmts(Aw,n,thr_cut)
|
||||
call split_matrix_degen(Aw,n,shift_current)
|
||||
call lapack_diag_non_sym(n,Aw,WR,WI,VL,VR)
|
||||
n_real_eigv = 0
|
||||
do i = 1, n
|
||||
if(dabs(WI(i)).lt.1.d-20)then
|
||||
n_real_eigv+= 1
|
||||
else
|
||||
! print*,'Found an imaginary component to eigenvalue'
|
||||
! print*,'Re(i) + Im(i)',WR(i),WI(i)
|
||||
endif
|
||||
enddo
|
||||
if(n_real_eigv.ne.n)then
|
||||
do i = 1, n
|
||||
im_part(i) = -dabs(WI(i))
|
||||
iorder(i) = i
|
||||
enddo
|
||||
call dsort(im_part, iorder, n)
|
||||
shift_current = max(10.d0 * dabs(im_part(1)),shift_current*10.d0)
|
||||
print*,'Largest imaginary part found in eigenvalues = ',im_part(1)
|
||||
print*,'Splitting the degeneracies by ',shift_current
|
||||
else
|
||||
print*,'All eigenvalues are real !'
|
||||
endif
|
||||
enddo
|
||||
!!!!!!!!!!!!!!!! SORTING THE EIGENVALUES
|
||||
do i = 1, n
|
||||
eigval(i) = WR(i)
|
||||
iorder(i) = i
|
||||
enddo
|
||||
call dsort(eigval,iorder,n)
|
||||
do i = 1, n
|
||||
! print*,'eigval(i) = ',eigval(i)
|
||||
reigvec_tmp(:,i) = VR(:,iorder(i))
|
||||
leigvec_tmp(:,i) = Vl(:,iorder(i))
|
||||
enddo
|
||||
|
||||
!!! ONCE ALL EIGENVALUES ARE REAL ::: CHECK BI-ORTHONORMALITY
|
||||
! check bi-orthogonality
|
||||
call check_biorthog(n, n, leigvec_tmp, reigvec_tmp, accu_d, accu_nd, S, thresh_biorthog_diag, thresh_biorthog_nondiag, .false.)
|
||||
print *, ' accu_nd bi-orthog = ', accu_nd
|
||||
if(accu_nd .lt. thresh_biorthog_nondiag) then
|
||||
print *, ' bi-orthogonality: ok'
|
||||
else
|
||||
print *, ' '
|
||||
print *, ' bi-orthogonality: not imposed yet'
|
||||
print *, ' '
|
||||
print *, ' '
|
||||
print *, ' orthog between degen eigenvect'
|
||||
print *, ' '
|
||||
double precision, allocatable :: S_nh_inv_half(:,:)
|
||||
allocate(S_nh_inv_half(n,n))
|
||||
logical :: complex_root
|
||||
deallocate(S_nh_inv_half)
|
||||
call impose_orthog_degen_eigvec(n, eigval, reigvec_tmp)
|
||||
call impose_orthog_degen_eigvec(n, eigval, leigvec_tmp)
|
||||
call check_biorthog(n, n, leigvec_tmp, reigvec_tmp, accu_d, accu_nd, S, thresh_biorthog_diag, thresh_biorthog_nondiag, .false.)
|
||||
if(accu_nd .lt. thresh_biorthog_nondiag) then
|
||||
print *, ' bi-orthogonality: ok'
|
||||
else
|
||||
print*,'New vectors not bi-orthonormals at ',accu_nd
|
||||
call impose_biorthog_qr(n, n, leigvec_tmp, reigvec_tmp, S)
|
||||
call check_biorthog(n, n, leigvec_tmp, reigvec_tmp, accu_d, accu_nd, S, thresh_biorthog_diag, thresh_biorthog_nondiag, .false.)
|
||||
if(accu_nd .lt. thresh_biorthog_nondiag) then
|
||||
print *, ' bi-orthogonality: ok'
|
||||
else
|
||||
print*,'New vectors not bi-orthonormals at ',accu_nd
|
||||
print*,'Must be a deep problem ...'
|
||||
stop
|
||||
endif
|
||||
endif
|
||||
endif
|
||||
|
||||
!! EIGENVECTORS SORTED AND BI-ORTHONORMAL
|
||||
do i = 1, n
|
||||
do j = 1, n
|
||||
VR(iorder_origin(j),i) = reigvec_tmp(j,i)
|
||||
VL(iorder_origin(j),i) = leigvec_tmp(j,i)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
!! RECOMPUTING THE EIGENVALUES
|
||||
eigval = 0.d0
|
||||
do i = 1, n
|
||||
iorder(i) = i
|
||||
accu = 0.d0
|
||||
do j = 1, n
|
||||
accu += VL(j,i) * VR(j,i)
|
||||
do k = 1, n
|
||||
eigval(i) += VL(j,i) * A(j,k) * VR(k,i)
|
||||
enddo
|
||||
enddo
|
||||
eigval(i) *= 1.d0/accu
|
||||
! print*,'eigval(i) = ',eigval(i)
|
||||
enddo
|
||||
!! RESORT JUST TO BE SURE
|
||||
call dsort(eigval, iorder, n)
|
||||
do i = 1, n
|
||||
do j = 1, n
|
||||
reigvec(j,i) = VR(j,iorder(i))
|
||||
leigvec(j,i) = VL(j,iorder(i))
|
||||
enddo
|
||||
enddo
|
||||
print*,'Checking for final reigvec/leigvec'
|
||||
shift_current = max(1.d-10,shift_current)
|
||||
print*,'Thr for eigenvectors = ',shift_current
|
||||
call check_EIGVEC(n, n, A, eigval, leigvec, reigvec, shift_current, thr_norm, .false.)
|
||||
call check_biorthog(n, n, leigvec, reigvec, accu_d, accu_nd, S, thresh_biorthog_diag, thresh_biorthog_nondiag, .false.)
|
||||
print *, ' accu_nd bi-orthog = ', accu_nd
|
||||
|
||||
if(accu_nd .lt. thresh_biorthog_nondiag) then
|
||||
print *, ' bi-orthogonality: ok'
|
||||
else
|
||||
print*,'Something went wrong in non_hrmt_diag_split_degen_bi_orthog'
|
||||
print*,'Eigenvectors are not bi orthonormal ..'
|
||||
print*,'accu_nd = ',accu_nd
|
||||
stop
|
||||
endif
|
||||
|
||||
end
|
||||
|
||||
|
||||
|
||||
subroutine non_hrmt_diag_split_degen_s_inv_half(n, A, leigvec, reigvec, n_real_eigv, eigval)
|
||||
|
||||
BEGIN_DOC
|
||||
!
|
||||
! routine which returns the sorted REAL EIGENVALUES ONLY and corresponding LEFT/RIGHT eigenvetors
|
||||
!
|
||||
! of a non hermitian matrix A(n,n)
|
||||
!
|
||||
! n_real_eigv is the number of real eigenvalues, which might be smaller than the dimension "n"
|
||||
!
|
||||
END_DOC
|
||||
|
||||
implicit none
|
||||
|
||||
integer, intent(in) :: n
|
||||
double precision, intent(in) :: A(n,n)
|
||||
integer, intent(out) :: n_real_eigv
|
||||
double precision, intent(out) :: reigvec(n,n), leigvec(n,n), eigval(n)
|
||||
double precision, allocatable :: reigvec_tmp(:,:), leigvec_tmp(:,:)
|
||||
|
||||
integer :: i, j, n_degen,k , iteration
|
||||
double precision :: shift_current
|
||||
double precision :: r,thr,accu_d, accu_nd
|
||||
integer, allocatable :: iorder_origin(:),iorder(:)
|
||||
double precision, allocatable :: WR(:), WI(:), Vl(:,:), VR(:,:),S(:,:)
|
||||
double precision, allocatable :: Aw(:,:),diag_elem(:),A_save(:,:)
|
||||
double precision, allocatable :: im_part(:),re_part(:)
|
||||
double precision :: accu,thr_cut, thr_norm=1.d0
|
||||
double precision, allocatable :: S_nh_inv_half(:,:)
|
||||
logical :: complex_root
|
||||
|
||||
|
||||
thr_cut = 1.d-15
|
||||
print*,'Computing the left/right eigenvectors ...'
|
||||
print*,'Using the degeneracy splitting algorithm'
|
||||
! initialization
|
||||
shift_current = 1.d-15
|
||||
iteration = 0
|
||||
print*,'***** iteration = ',iteration
|
||||
|
||||
|
||||
! pre-processing the matrix :: sorting by diagonal elements
|
||||
allocate(reigvec_tmp(n,n), leigvec_tmp(n,n))
|
||||
allocate(diag_elem(n),iorder_origin(n),A_save(n,n))
|
||||
! print*,'Aw'
|
||||
do i = 1, n
|
||||
iorder_origin(i) = i
|
||||
diag_elem(i) = A(i,i)
|
||||
! write(*,'(100(F16.10,X))')A(:,i)
|
||||
enddo
|
||||
call dsort(diag_elem, iorder_origin, n)
|
||||
do i = 1, n
|
||||
do j = 1, n
|
||||
A_save(j,i) = A(iorder_origin(j),iorder_origin(i))
|
||||
enddo
|
||||
enddo
|
||||
|
||||
allocate(WR(n), WI(n), VL(n,n), VR(n,n), Aw(n,n))
|
||||
allocate(im_part(n),iorder(n))
|
||||
allocate( S(n,n) )
|
||||
allocate(S_nh_inv_half(n,n))
|
||||
|
||||
|
||||
Aw = A_save
|
||||
call cancel_small_elmts(aw,n,thr_cut)
|
||||
call lapack_diag_non_sym(n,Aw,WR,WI,VL,VR)
|
||||
do i = 1, n
|
||||
im_part(i) = -dabs(WI(i))
|
||||
iorder(i) = i
|
||||
enddo
|
||||
call dsort(im_part, iorder, n)
|
||||
n_real_eigv = 0
|
||||
do i = 1, n
|
||||
if(dabs(WI(i)).lt.1.d-20)then
|
||||
n_real_eigv += 1
|
||||
else
|
||||
! print*,'Found an imaginary component to eigenvalue'
|
||||
! print*,'Re(i) + Im(i)',WR(i),WI(i)
|
||||
endif
|
||||
enddo
|
||||
if(n_real_eigv.ne.n)then
|
||||
shift_current = max(10.d0 * dabs(im_part(1)),shift_current*10.d0)
|
||||
print*,'Largest imaginary part found in eigenvalues = ',im_part(1)
|
||||
print*,'Splitting the degeneracies by ',shift_current
|
||||
else
|
||||
print*,'All eigenvalues are real !'
|
||||
endif
|
||||
|
||||
|
||||
do while(n_real_eigv.ne.n)
|
||||
iteration += 1
|
||||
print*,'***** iteration = ',iteration
|
||||
if(shift_current.gt.1.d-3)then
|
||||
print*,'shift_current > 1.d-3 !!'
|
||||
print*,'Your matrix intrinsically contains complex eigenvalues'
|
||||
stop
|
||||
endif
|
||||
Aw = A_save
|
||||
! thr_cut = shift_current
|
||||
call cancel_small_elmts(Aw,n,thr_cut)
|
||||
call split_matrix_degen(Aw,n,shift_current)
|
||||
call lapack_diag_non_sym(n,Aw,WR,WI,VL,VR)
|
||||
n_real_eigv = 0
|
||||
do i = 1, n
|
||||
if(dabs(WI(i)).lt.1.d-20)then
|
||||
n_real_eigv+= 1
|
||||
else
|
||||
! print*,'Found an imaginary component to eigenvalue'
|
||||
! print*,'Re(i) + Im(i)',WR(i),WI(i)
|
||||
endif
|
||||
enddo
|
||||
if(n_real_eigv.ne.n)then
|
||||
do i = 1, n
|
||||
im_part(i) = -dabs(WI(i))
|
||||
iorder(i) = i
|
||||
enddo
|
||||
call dsort(im_part, iorder, n)
|
||||
shift_current = max(10.d0 * dabs(im_part(1)),shift_current*10.d0)
|
||||
print*,'Largest imaginary part found in eigenvalues = ',im_part(1)
|
||||
print*,'Splitting the degeneracies by ',shift_current
|
||||
else
|
||||
print*,'All eigenvalues are real !'
|
||||
endif
|
||||
enddo
|
||||
!!!!!!!!!!!!!!!! SORTING THE EIGENVALUES
|
||||
do i = 1, n
|
||||
eigval(i) = WR(i)
|
||||
iorder(i) = i
|
||||
enddo
|
||||
call dsort(eigval,iorder,n)
|
||||
do i = 1, n
|
||||
! print*,'eigval(i) = ',eigval(i)
|
||||
reigvec_tmp(:,i) = VR(:,iorder(i))
|
||||
leigvec_tmp(:,i) = Vl(:,iorder(i))
|
||||
enddo
|
||||
|
||||
!!! ONCE ALL EIGENVALUES ARE REAL ::: CHECK BI-ORTHONORMALITY
|
||||
! check bi-orthogonality
|
||||
call check_biorthog(n, n, leigvec_tmp, reigvec_tmp, accu_d, accu_nd, S, thresh_biorthog_diag, thresh_biorthog_nondiag, .false.)
|
||||
print *, ' accu_nd bi-orthog = ', accu_nd
|
||||
if(accu_nd .lt. thresh_biorthog_nondiag) then
|
||||
print *, ' bi-orthogonality: ok'
|
||||
else
|
||||
print *, ' '
|
||||
print *, ' bi-orthogonality: not imposed yet'
|
||||
if(complex_root) then
|
||||
print *, ' '
|
||||
print *, ' '
|
||||
print *, ' orthog between degen eigenvect'
|
||||
print *, ' '
|
||||
! bi-orthonormalization using orthogonalization of left, right and then QR between left and right
|
||||
call impose_orthog_degen_eigvec(n, eigval, reigvec_tmp) ! orthogonalization of reigvec
|
||||
call impose_orthog_degen_eigvec(n, eigval, leigvec_tmp) ! orthogonalization of leigvec
|
||||
call check_biorthog(n, n, leigvec_tmp, reigvec_tmp, accu_d, accu_nd, S, thresh_biorthog_diag, thresh_biorthog_nondiag, .false.)
|
||||
|
||||
if(accu_nd .lt. thresh_biorthog_nondiag) then
|
||||
print *, ' bi-orthogonality: ok'
|
||||
else
|
||||
print*,'New vectors not bi-orthonormals at ', accu_nd
|
||||
call get_inv_half_nonsymmat_diago(S, n, S_nh_inv_half, complex_root)
|
||||
if(complex_root)then
|
||||
call impose_biorthog_qr(n, n, leigvec_tmp, reigvec_tmp, S) ! bi-orthonormalization using QR
|
||||
else
|
||||
print*,'S^{-1/2} exists !!'
|
||||
call bi_ortho_s_inv_half(n,leigvec_tmp,reigvec_tmp,S_nh_inv_half) ! use of S^{-1/2} bi-orthonormalization
|
||||
endif
|
||||
endif
|
||||
else ! the matrix S^{-1/2} exists
|
||||
print*,'S^{-1/2} exists !!'
|
||||
call bi_ortho_s_inv_half(n,leigvec_tmp,reigvec_tmp,S_nh_inv_half) ! use of S^{-1/2} bi-orthonormalization
|
||||
endif
|
||||
call check_biorthog(n, n, leigvec_tmp, reigvec_tmp, accu_d, accu_nd, S, thresh_biorthog_diag, thresh_biorthog_nondiag, .false.)
|
||||
if(accu_nd .lt. thresh_biorthog_nondiag) then
|
||||
print *, ' bi-orthogonality: ok'
|
||||
else
|
||||
print*,'New vectors not bi-orthonormals at ',accu_nd
|
||||
print*,'Must be a deep problem ...'
|
||||
stop
|
||||
endif
|
||||
endif
|
||||
|
||||
!! EIGENVECTORS SORTED AND BI-ORTHONORMAL
|
||||
do i = 1, n
|
||||
do j = 1, n
|
||||
VR(iorder_origin(j),i) = reigvec_tmp(j,i)
|
||||
VL(iorder_origin(j),i) = leigvec_tmp(j,i)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
!! RECOMPUTING THE EIGENVALUES
|
||||
eigval = 0.d0
|
||||
do i = 1, n
|
||||
iorder(i) = i
|
||||
accu = 0.d0
|
||||
do j = 1, n
|
||||
accu += VL(j,i) * VR(j,i)
|
||||
do k = 1, n
|
||||
eigval(i) += VL(j,i) * A(j,k) * VR(k,i)
|
||||
enddo
|
||||
enddo
|
||||
eigval(i) *= 1.d0/accu
|
||||
! print*,'eigval(i) = ',eigval(i)
|
||||
enddo
|
||||
!! RESORT JUST TO BE SURE
|
||||
call dsort(eigval, iorder, n)
|
||||
do i = 1, n
|
||||
do j = 1, n
|
||||
reigvec(j,i) = VR(j,iorder(i))
|
||||
leigvec(j,i) = VL(j,iorder(i))
|
||||
enddo
|
||||
enddo
|
||||
print*,'Checking for final reigvec/leigvec'
|
||||
shift_current = max(1.d-10,shift_current)
|
||||
print*,'Thr for eigenvectors = ',shift_current
|
||||
call check_EIGVEC(n, n, A, eigval, leigvec, reigvec, shift_current, thr_norm, .false.)
|
||||
call check_biorthog(n, n, leigvec, reigvec, accu_d, accu_nd, S, thresh_biorthog_diag, thresh_biorthog_nondiag, .false.)
|
||||
print *, ' accu_nd bi-orthog = ', accu_nd
|
||||
|
||||
if(accu_nd .lt. thresh_biorthog_nondiag) then
|
||||
print *, ' bi-orthogonality: ok'
|
||||
else
|
||||
print*,'Something went wrong in non_hrmt_diag_split_degen_bi_orthog'
|
||||
print*,'Eigenvectors are not bi orthonormal ..'
|
||||
print*,'accu_nd = ',accu_nd
|
||||
stop
|
||||
endif
|
||||
|
||||
end
|
||||
|
||||
|
||||
subroutine non_hrmt_fock_mat(n, A, leigvec, reigvec, n_real_eigv, eigval)
|
||||
|
||||
BEGIN_DOC
|
||||
!
|
||||
! routine returning the eigenvalues and left/right eigenvectors of the TC fock matrix
|
||||
!
|
||||
END_DOC
|
||||
|
||||
implicit none
|
||||
|
||||
integer, intent(in) :: n
|
||||
double precision, intent(in) :: A(n,n)
|
||||
integer, intent(out) :: n_real_eigv
|
||||
double precision, intent(out) :: reigvec(n,n), leigvec(n,n), eigval(n)
|
||||
double precision, allocatable :: reigvec_tmp(:,:), leigvec_tmp(:,:)
|
||||
|
||||
integer :: i, j, n_degen,k , iteration
|
||||
double precision :: shift_current
|
||||
double precision :: r,thr,accu_d, accu_nd
|
||||
integer, allocatable :: iorder_origin(:),iorder(:)
|
||||
double precision, allocatable :: WR(:), WI(:), Vl(:,:), VR(:,:),S(:,:)
|
||||
double precision, allocatable :: Aw(:,:),diag_elem(:),A_save(:,:)
|
||||
double precision, allocatable :: im_part(:),re_part(:)
|
||||
double precision :: accu,thr_cut
|
||||
double precision, allocatable :: S_nh_inv_half(:,:)
|
||||
logical :: complex_root
|
||||
double precision :: thr_norm=1d0
|
||||
|
||||
|
||||
thr_cut = 1.d-15
|
||||
print*,'Computing the left/right eigenvectors ...'
|
||||
print*,'Using the degeneracy splitting algorithm'
|
||||
! initialization
|
||||
shift_current = 1.d-15
|
||||
iteration = 0
|
||||
print*,'***** iteration = ',iteration
|
||||
|
||||
|
||||
! pre-processing the matrix :: sorting by diagonal elements
|
||||
allocate(reigvec_tmp(n,n), leigvec_tmp(n,n))
|
||||
allocate(diag_elem(n),iorder_origin(n),A_save(n,n))
|
||||
! print*,'Aw'
|
||||
do i = 1, n
|
||||
iorder_origin(i) = i
|
||||
diag_elem(i) = A(i,i)
|
||||
! write(*,'(100(F16.10,X))')A(:,i)
|
||||
enddo
|
||||
call dsort(diag_elem, iorder_origin, n)
|
||||
do i = 1, n
|
||||
do j = 1, n
|
||||
A_save(j,i) = A(iorder_origin(j),iorder_origin(i))
|
||||
enddo
|
||||
enddo
|
||||
|
||||
allocate(WR(n), WI(n), VL(n,n), VR(n,n), Aw(n,n))
|
||||
allocate(im_part(n),iorder(n))
|
||||
allocate( S(n,n) )
|
||||
allocate(S_nh_inv_half(n,n))
|
||||
|
||||
|
||||
Aw = A_save
|
||||
call cancel_small_elmts(aw,n,thr_cut)
|
||||
call lapack_diag_non_sym(n,Aw,WR,WI,VL,VR)
|
||||
do i = 1, n
|
||||
im_part(i) = -dabs(WI(i))
|
||||
iorder(i) = i
|
||||
enddo
|
||||
call dsort(im_part, iorder, n)
|
||||
n_real_eigv = 0
|
||||
do i = 1, n
|
||||
if(dabs(WI(i)).lt.1.d-20)then
|
||||
n_real_eigv += 1
|
||||
else
|
||||
! print*,'Found an imaginary component to eigenvalue'
|
||||
! print*,'Re(i) + Im(i)',WR(i),WI(i)
|
||||
endif
|
||||
enddo
|
||||
if(n_real_eigv.ne.n)then
|
||||
shift_current = max(10.d0 * dabs(im_part(1)),shift_current*10.d0)
|
||||
print*,'Largest imaginary part found in eigenvalues = ',im_part(1)
|
||||
print*,'Splitting the degeneracies by ',shift_current
|
||||
else
|
||||
print*,'All eigenvalues are real !'
|
||||
endif
|
||||
|
||||
|
||||
do while(n_real_eigv.ne.n)
|
||||
iteration += 1
|
||||
print*,'***** iteration = ',iteration
|
||||
if(shift_current.gt.1.d-3)then
|
||||
print*,'shift_current > 1.d-3 !!'
|
||||
print*,'Your matrix intrinsically contains complex eigenvalues'
|
||||
stop
|
||||
endif
|
||||
Aw = A_save
|
||||
! thr_cut = shift_current
|
||||
call cancel_small_elmts(Aw,n,thr_cut)
|
||||
call split_matrix_degen(Aw,n,shift_current)
|
||||
call lapack_diag_non_sym(n,Aw,WR,WI,VL,VR)
|
||||
n_real_eigv = 0
|
||||
do i = 1, n
|
||||
if(dabs(WI(i)).lt.1.d-20)then
|
||||
n_real_eigv+= 1
|
||||
else
|
||||
! print*,'Found an imaginary component to eigenvalue'
|
||||
! print*,'Re(i) + Im(i)',WR(i),WI(i)
|
||||
endif
|
||||
enddo
|
||||
if(n_real_eigv.ne.n)then
|
||||
do i = 1, n
|
||||
im_part(i) = -dabs(WI(i))
|
||||
iorder(i) = i
|
||||
enddo
|
||||
call dsort(im_part, iorder, n)
|
||||
shift_current = max(10.d0 * dabs(im_part(1)),shift_current*10.d0)
|
||||
print*,'Largest imaginary part found in eigenvalues = ',im_part(1)
|
||||
print*,'Splitting the degeneracies by ',shift_current
|
||||
else
|
||||
print*,'All eigenvalues are real !'
|
||||
endif
|
||||
enddo
|
||||
!!!!!!!!!!!!!!!! SORTING THE EIGENVALUES
|
||||
do i = 1, n
|
||||
eigval(i) = WR(i)
|
||||
iorder(i) = i
|
||||
enddo
|
||||
call dsort(eigval,iorder,n)
|
||||
do i = 1, n
|
||||
! print*,'eigval(i) = ',eigval(i)
|
||||
reigvec_tmp(:,i) = VR(:,iorder(i))
|
||||
leigvec_tmp(:,i) = Vl(:,iorder(i))
|
||||
enddo
|
||||
|
||||
!!! ONCE ALL EIGENVALUES ARE REAL ::: CHECK BI-ORTHONORMALITY
|
||||
! check bi-orthogonality
|
||||
call check_biorthog(n, n, leigvec_tmp, reigvec_tmp, accu_d, accu_nd, S, thresh_biorthog_diag, thresh_biorthog_nondiag, .false.)
|
||||
print *, ' accu_nd bi-orthog = ', accu_nd
|
||||
if(accu_nd .lt. thresh_biorthog_nondiag) then
|
||||
print *, ' bi-orthogonality: ok'
|
||||
else
|
||||
print *, ' '
|
||||
print *, ' bi-orthogonality: not imposed yet'
|
||||
print *, ' '
|
||||
print *, ' '
|
||||
print *, ' Using impose_unique_biorthog_degen_eigvec'
|
||||
print *, ' '
|
||||
! bi-orthonormalization using orthogonalization of left, right and then QR between left and right
|
||||
call impose_unique_biorthog_degen_eigvec(n, eigval, mo_coef, leigvec_tmp, reigvec_tmp)
|
||||
call check_biorthog(n, n, leigvec_tmp, reigvec_tmp, accu_d, accu_nd, S, thresh_biorthog_diag, thresh_biorthog_nondiag, .false.)
|
||||
print*,'accu_nd = ',accu_nd
|
||||
if(accu_nd .lt. thresh_biorthog_nondiag) then
|
||||
print *, ' bi-orthogonality: ok'
|
||||
else
|
||||
print*,'New vectors not bi-orthonormals at ',accu_nd
|
||||
call get_inv_half_nonsymmat_diago(S, n, S_nh_inv_half,complex_root)
|
||||
if(complex_root)then
|
||||
print*,'S^{-1/2} does not exits, using QR bi-orthogonalization'
|
||||
call impose_biorthog_qr(n, n, leigvec_tmp, reigvec_tmp, S) ! bi-orthonormalization using QR
|
||||
else
|
||||
print*,'S^{-1/2} exists !!'
|
||||
call bi_ortho_s_inv_half(n,leigvec_tmp,reigvec_tmp,S_nh_inv_half) ! use of S^{-1/2} bi-orthonormalization
|
||||
endif
|
||||
endif
|
||||
call check_biorthog(n, n, leigvec_tmp, reigvec_tmp, accu_d, accu_nd, S, thresh_biorthog_diag, thresh_biorthog_nondiag, .false.)
|
||||
if(accu_nd .lt. thresh_biorthog_nondiag) then
|
||||
print *, ' bi-orthogonality: ok'
|
||||
else
|
||||
print*,'New vectors not bi-orthonormals at ',accu_nd
|
||||
print*,'Must be a deep problem ...'
|
||||
stop
|
||||
endif
|
||||
endif
|
||||
|
||||
!! EIGENVECTORS SORTED AND BI-ORTHONORMAL
|
||||
do i = 1, n
|
||||
do j = 1, n
|
||||
VR(iorder_origin(j),i) = reigvec_tmp(j,i)
|
||||
VL(iorder_origin(j),i) = leigvec_tmp(j,i)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
!! RECOMPUTING THE EIGENVALUES
|
||||
eigval = 0.d0
|
||||
do i = 1, n
|
||||
iorder(i) = i
|
||||
accu = 0.d0
|
||||
do j = 1, n
|
||||
accu += VL(j,i) * VR(j,i)
|
||||
do k = 1, n
|
||||
eigval(i) += VL(j,i) * A(j,k) * VR(k,i)
|
||||
enddo
|
||||
enddo
|
||||
eigval(i) *= 1.d0/accu
|
||||
! print*,'eigval(i) = ',eigval(i)
|
||||
enddo
|
||||
!! RESORT JUST TO BE SURE
|
||||
call dsort(eigval, iorder, n)
|
||||
do i = 1, n
|
||||
do j = 1, n
|
||||
reigvec(j,i) = VR(j,iorder(i))
|
||||
leigvec(j,i) = VL(j,iorder(i))
|
||||
enddo
|
||||
enddo
|
||||
print*,'Checking for final reigvec/leigvec'
|
||||
shift_current = max(1.d-10,shift_current)
|
||||
print*,'Thr for eigenvectors = ',shift_current
|
||||
call check_EIGVEC(n, n, A, eigval, leigvec, reigvec, shift_current, thr_norm, .false.)
|
||||
call check_biorthog(n, n, leigvec, reigvec, accu_d, accu_nd, S, thresh_biorthog_diag, thresh_biorthog_nondiag, .false.)
|
||||
print *, ' accu_nd bi-orthog = ', accu_nd
|
||||
|
||||
if(accu_nd .lt. thresh_biorthog_nondiag) then
|
||||
print *, ' bi-orthogonality: ok'
|
||||
else
|
||||
print*,'Something went wrong in non_hrmt_diag_split_degen_bi_orthog'
|
||||
print*,'Eigenvectors are not bi orthonormal ..'
|
||||
print*,'accu_nd = ',accu_nd
|
||||
stop
|
||||
endif
|
||||
|
||||
end
|
||||
|
||||
|
||||
|
|
@ -183,11 +183,3 @@ BEGIN_PROVIDER [ double precision, x_W_ij_erf_rk, ( n_points_final_grid,3,mo_num
|
|||
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ double precision, sqrt_weight_at_r, (n_points_final_grid)]
|
||||
implicit none
|
||||
integer :: ipoint
|
||||
do ipoint = 1, n_points_final_grid
|
||||
sqrt_weight_at_r(ipoint) = dsqrt(final_weight_at_r_vector(ipoint))
|
||||
enddo
|
||||
END_PROVIDER
|
||||
|
||||
|
|
|
|||
|
|
@ -5,3 +5,4 @@ bi_ortho_mos
|
|||
tc_keywords
|
||||
non_hermit_dav
|
||||
dav_general_mat
|
||||
tc_scf
|
||||
|
|
|
|||
|
|
@ -22,6 +22,7 @@ BEGIN_PROVIDER [double precision, htilde_matrix_elmt_bi_ortho, (N_det,N_det)]
|
|||
|
||||
if(noL_standard) then
|
||||
PROVIDE noL_0e
|
||||
print*, "noL_0e =", noL_0e
|
||||
PROVIDE noL_1e
|
||||
PROVIDE noL_2e
|
||||
endif
|
||||
|
|
|
|||
|
|
@ -9,3 +9,14 @@ interface: ezfio
|
|||
doc: Coefficients for the right wave function
|
||||
type: double precision
|
||||
size: (determinants.n_det,determinants.n_states)
|
||||
|
||||
[tc_gs_energy]
|
||||
type: Threshold
|
||||
doc: TC GS Energy
|
||||
interface: ezfio
|
||||
|
||||
[tc_gs_var]
|
||||
type: Threshold
|
||||
doc: TC GS VAR
|
||||
interface: ezfio
|
||||
|
||||
|
|
|
|||
|
|
@ -6,17 +6,38 @@ program print_tc_energy
|
|||
|
||||
implicit none
|
||||
|
||||
print *, 'Hello world'
|
||||
read_wf = .True.
|
||||
touch read_wf
|
||||
|
||||
my_grid_becke = .True.
|
||||
my_grid_becke = .True.
|
||||
PROVIDE tc_grid1_a tc_grid1_r
|
||||
my_n_pt_r_grid = tc_grid1_r
|
||||
my_n_pt_a_grid = tc_grid1_a
|
||||
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
|
||||
|
||||
read_wf = .True.
|
||||
touch read_wf
|
||||
call write_int(6, my_n_pt_r_grid, 'radial external grid over')
|
||||
call write_int(6, my_n_pt_a_grid, 'angular external grid over')
|
||||
|
||||
if(tc_integ_type .eq. "numeric") then
|
||||
my_extra_grid_becke = .True.
|
||||
PROVIDE tc_grid2_a tc_grid2_r
|
||||
my_n_pt_r_extra_grid = tc_grid2_r
|
||||
my_n_pt_a_extra_grid = tc_grid2_a
|
||||
touch my_extra_grid_becke my_n_pt_r_extra_grid my_n_pt_a_extra_grid
|
||||
|
||||
call write_int(6, my_n_pt_r_extra_grid, 'radial internal grid over')
|
||||
call write_int(6, my_n_pt_a_extra_grid, 'angular internal grid over')
|
||||
endif
|
||||
|
||||
call main()
|
||||
|
||||
end
|
||||
|
||||
! ---
|
||||
|
||||
subroutine main()
|
||||
|
||||
implicit none
|
||||
|
||||
PROVIDE j2e_type
|
||||
PROVIDE j1e_type
|
||||
|
|
|
|||
|
|
@ -6,7 +6,8 @@ program print_tc_var
|
|||
|
||||
implicit none
|
||||
|
||||
print *, 'Hello world'
|
||||
print *, ' TC VAR is available only for HF REF WF'
|
||||
print *, ' DO NOT FORGET TO RUN A CISD CALCULATION BEF'
|
||||
|
||||
my_grid_becke = .True.
|
||||
PROVIDE tc_grid1_a tc_grid1_r
|
||||
|
|
@ -17,7 +18,7 @@ program print_tc_var
|
|||
read_wf = .True.
|
||||
touch read_wf
|
||||
|
||||
call write_tc_var()
|
||||
call write_tc_gs_var_HF()
|
||||
|
||||
end
|
||||
|
||||
|
|
|
|||
|
|
@ -38,9 +38,9 @@ subroutine main()
|
|||
call ezfio_has_cisd_energy(exists)
|
||||
if(.not.exists) then
|
||||
|
||||
call ezfio_has_tc_scf_bitc_energy(exists)
|
||||
call ezfio_has_tc_scf_tcscf_energy(exists)
|
||||
if(exists) then
|
||||
call ezfio_get_tc_scf_bitc_energy(e_ref)
|
||||
call ezfio_get_tc_scf_tcscf_energy(e_ref)
|
||||
endif
|
||||
|
||||
else
|
||||
|
|
@ -59,7 +59,7 @@ subroutine main()
|
|||
|
||||
close(iunit)
|
||||
|
||||
end subroutine main
|
||||
end
|
||||
|
||||
! --
|
||||
|
||||
|
|
@ -89,7 +89,7 @@ subroutine write_lr_spindeterminants()
|
|||
call ezfio_set_spindeterminants_psi_left_coef_matrix_values(buffer)
|
||||
deallocate(buffer)
|
||||
|
||||
end subroutine write_lr_spindeterminants
|
||||
end
|
||||
|
||||
! ---
|
||||
|
||||
|
|
|
|||
|
|
@ -2,12 +2,67 @@
|
|||
subroutine write_tc_energy()
|
||||
|
||||
implicit none
|
||||
integer :: i, j, k
|
||||
double precision :: hmono, htwoe, hthree, htot
|
||||
double precision :: E_TC, O_TC
|
||||
double precision :: E_1e, E_2e, E_3e
|
||||
integer :: i, j, k
|
||||
double precision :: hmono, htwoe, hthree, htot
|
||||
double precision :: E_TC, O_TC
|
||||
double precision :: E_1e, E_2e, E_3e
|
||||
double precision, allocatable :: E_TC_tmp(:), E_1e_tmp(:), E_2e_tmp(:), E_3e_tmp(:)
|
||||
|
||||
do k = 1, n_states
|
||||
! GS
|
||||
! ---
|
||||
|
||||
allocate(E_TC_tmp(N_det), E_1e_tmp(N_det), E_2e_tmp(N_det), E_3e_tmp(N_det))
|
||||
|
||||
!$OMP PARALLEL &
|
||||
!$OMP DEFAULT (NONE) &
|
||||
!$OMP PRIVATE(i, j, hmono, htwoe, hthree, htot) &
|
||||
!$OMP SHARED(N_det, psi_det, N_int, psi_l_coef_bi_ortho, psi_r_coef_bi_ortho, &
|
||||
!$OMP E_TC_tmp, E_1e_tmp, E_2e_tmp, E_3e_tmp)
|
||||
!$OMP DO
|
||||
do i = 1, N_det
|
||||
E_TC_tmp(i) = 0.d0
|
||||
E_1e_tmp(i) = 0.d0
|
||||
E_2e_tmp(i) = 0.d0
|
||||
E_3e_tmp(i) = 0.d0
|
||||
do j = 1, N_det
|
||||
call htilde_mu_mat_bi_ortho_slow(psi_det(1,1,i), psi_det(1,1,j), N_int, hmono, htwoe, hthree, htot)
|
||||
E_TC_tmp(i) = E_TC_tmp(i) + psi_l_coef_bi_ortho(i,1) * psi_r_coef_bi_ortho(j,1) * htot
|
||||
E_1e_tmp(i) = E_1e_tmp(i) + psi_l_coef_bi_ortho(i,1) * psi_r_coef_bi_ortho(j,1) * hmono
|
||||
E_2e_tmp(i) = E_2e_tmp(i) + psi_l_coef_bi_ortho(i,1) * psi_r_coef_bi_ortho(j,1) * htwoe
|
||||
E_3e_tmp(i) = E_3e_tmp(i) + psi_l_coef_bi_ortho(i,1) * psi_r_coef_bi_ortho(j,1) * hthree
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END DO
|
||||
!$OMP END PARALLEL
|
||||
|
||||
E_1e = 0.d0
|
||||
E_2e = 0.d0
|
||||
E_3e = 0.d0
|
||||
E_TC = 0.d0
|
||||
O_TC = 0.d0
|
||||
do i = 1, N_det
|
||||
E_1e = E_1e + E_1e_tmp(i)
|
||||
E_2e = E_2e + E_2e_tmp(i)
|
||||
E_3e = E_3e + E_3e_tmp(i)
|
||||
E_TC = E_TC + E_TC_tmp(i)
|
||||
O_TC = O_TC + psi_l_coef_bi_ortho(i,1) * psi_r_coef_bi_ortho(i,1)
|
||||
enddo
|
||||
|
||||
print *, ' state :', 1
|
||||
print *, " E_TC = ", E_TC / O_TC
|
||||
print *, " E_1e = ", E_1e / O_TC
|
||||
print *, " E_2e = ", E_2e / O_TC
|
||||
print *, " E_3e = ", E_3e / O_TC
|
||||
print *, " O_TC = ", O_TC
|
||||
|
||||
call ezfio_set_tc_bi_ortho_tc_gs_energy(E_TC/O_TC)
|
||||
|
||||
! ---
|
||||
|
||||
! ES
|
||||
! ---
|
||||
|
||||
do k = 2, n_states
|
||||
|
||||
E_TC = 0.d0
|
||||
E_1e = 0.d0
|
||||
|
|
@ -37,6 +92,8 @@ subroutine write_tc_energy()
|
|||
|
||||
enddo
|
||||
|
||||
deallocate(E_TC_tmp, E_1e_tmp, E_2e_tmp, E_3e_tmp)
|
||||
|
||||
end
|
||||
|
||||
! ---
|
||||
|
|
@ -66,3 +123,25 @@ end
|
|||
|
||||
! ---
|
||||
|
||||
subroutine write_tc_gs_var_HF()
|
||||
|
||||
implicit none
|
||||
integer :: i, j, k
|
||||
double precision :: hmono, htwoe, hthree, htot
|
||||
double precision :: SIGMA_TC
|
||||
|
||||
SIGMA_TC = 0.d0
|
||||
do j = 2, N_det
|
||||
call htilde_mu_mat_bi_ortho_slow(psi_det(1,1,j), psi_det(1,1,1), N_int, hmono, htwoe, hthree, htot)
|
||||
SIGMA_TC = SIGMA_TC + htot * htot
|
||||
enddo
|
||||
|
||||
print *, " SIGMA_TC = ", SIGMA_TC
|
||||
|
||||
call ezfio_set_tc_bi_ortho_tc_gs_var(SIGMA_TC)
|
||||
|
||||
end
|
||||
|
||||
! ---
|
||||
|
||||
|
||||
|
|
|
|||
|
|
@ -24,44 +24,12 @@ program test_tc_fock
|
|||
!call routine_2
|
||||
! call routine_3()
|
||||
|
||||
! call test_3e
|
||||
call routine_tot
|
||||
|
||||
end
|
||||
|
||||
! ---
|
||||
|
||||
subroutine test_3e
|
||||
implicit none
|
||||
double precision :: integral_aaa,integral_aab,integral_abb,integral_bbb,accu
|
||||
double precision :: hmono, htwoe, hthree, htot
|
||||
call htilde_mu_mat_bi_ortho_slow(ref_bitmask, ref_bitmask, N_int, hmono, htwoe, hthree, htot)
|
||||
print*,'hmono = ',hmono
|
||||
print*,'htwoe = ',htwoe
|
||||
print*,'hthree= ',hthree
|
||||
print*,'htot = ',htot
|
||||
print*,''
|
||||
print*,''
|
||||
print*,'TC_one= ',tc_hf_one_e_energy
|
||||
print*,'TC_two= ',TC_HF_two_e_energy
|
||||
print*,'TC_3e = ',diag_three_elem_hf
|
||||
print*,'TC_tot= ',TC_HF_energy
|
||||
print*,''
|
||||
print*,''
|
||||
call give_aaa_contrib(integral_aaa)
|
||||
print*,'integral_aaa = ',integral_aaa
|
||||
call give_aab_contrib(integral_aab)
|
||||
print*,'integral_aab = ',integral_aab
|
||||
call give_abb_contrib(integral_abb)
|
||||
print*,'integral_abb = ',integral_abb
|
||||
call give_bbb_contrib(integral_bbb)
|
||||
print*,'integral_bbb = ',integral_bbb
|
||||
accu = integral_aaa + integral_aab + integral_abb + integral_bbb
|
||||
print*,'accu = ',accu
|
||||
print*,'delta = ',hthree - accu
|
||||
|
||||
end
|
||||
|
||||
subroutine routine_3()
|
||||
|
||||
use bitmasks ! you need to include the bitmasks_module.f90 features
|
||||
|
|
@ -86,7 +54,6 @@ subroutine routine_3()
|
|||
do i = 1, elec_num_tab(s1)
|
||||
do a = elec_num_tab(s1)+1, mo_num ! virtual
|
||||
|
||||
|
||||
det_i = ref_bitmask
|
||||
call do_single_excitation(det_i, i, a, s1, i_ok)
|
||||
if(i_ok == -1) then
|
||||
|
|
|
|||
|
|
@ -100,30 +100,12 @@ doc: If |true|, the states are re-ordered to match the input states
|
|||
default: False
|
||||
interface: ezfio,provider,ocaml
|
||||
|
||||
[bi_ortho]
|
||||
type: logical
|
||||
doc: If |true|, the MO basis is assumed to be bi-orthonormal
|
||||
interface: ezfio,provider,ocaml
|
||||
default: True
|
||||
|
||||
[symmetric_fock_tc]
|
||||
type: logical
|
||||
doc: If |true|, using F+F^t as Fock TC
|
||||
interface: ezfio,provider,ocaml
|
||||
default: False
|
||||
|
||||
[thresh_tcscf]
|
||||
type: Threshold
|
||||
doc: Threshold on the convergence of the Hartree Fock energy.
|
||||
interface: ezfio,provider,ocaml
|
||||
default: 1.e-8
|
||||
|
||||
[n_it_tcscf_max]
|
||||
type: Strictly_positive_int
|
||||
doc: Maximum number of SCF iterations
|
||||
interface: ezfio,provider,ocaml
|
||||
default: 50
|
||||
|
||||
[selection_tc]
|
||||
type: integer
|
||||
doc: if +1: only positive is selected, -1: only negative is selected, :0 both positive and negative
|
||||
|
|
@ -160,30 +142,6 @@ doc: If |true|, maximize the overlap between orthogonalized left- and right eige
|
|||
interface: ezfio,provider,ocaml
|
||||
default: False
|
||||
|
||||
[max_dim_diis_tcscf]
|
||||
type: integer
|
||||
doc: Maximum size of the DIIS extrapolation procedure
|
||||
interface: ezfio,provider,ocaml
|
||||
default: 15
|
||||
|
||||
[level_shift_tcscf]
|
||||
type: Positive_float
|
||||
doc: Energy shift on the virtual MOs to improve TCSCF convergence
|
||||
interface: ezfio,provider,ocaml
|
||||
default: 0.
|
||||
|
||||
[tcscf_algorithm]
|
||||
type: character*(32)
|
||||
doc: Type of TCSCF algorithm used. Possible choices are [Simple | DIIS]
|
||||
interface: ezfio,provider,ocaml
|
||||
default: DIIS
|
||||
|
||||
[im_thresh_tcscf]
|
||||
type: Threshold
|
||||
doc: Thresholds on the Imag part of energy
|
||||
interface: ezfio,provider,ocaml
|
||||
default: 1.e-7
|
||||
|
||||
[test_cycle_tc]
|
||||
type: logical
|
||||
doc: If |true|, the integrals of the three-body jastrow are computed with cycles
|
||||
|
|
@ -304,3 +262,9 @@ doc: If |true|, more calc but less mem
|
|||
interface: ezfio,provider,ocaml
|
||||
default: False
|
||||
|
||||
[im_thresh_tc]
|
||||
type: Threshold
|
||||
doc: Thresholds on the Imag part of TC energy
|
||||
interface: ezfio,provider,ocaml
|
||||
default: 1.e-7
|
||||
|
||||
|
|
|
|||
|
|
@ -1,7 +0,0 @@
|
|||
program tc_keywords
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! TODO : Put the documentation of the program here
|
||||
END_DOC
|
||||
print *, 'Hello world'
|
||||
end
|
||||
|
|
@ -1,6 +1,6 @@
|
|||
[bitc_energy]
|
||||
[tcscf_energy]
|
||||
type: Threshold
|
||||
doc: Energy bi-tc HF
|
||||
doc: TC-SCF ENERGY
|
||||
interface: ezfio
|
||||
|
||||
[converged_tcscf]
|
||||
|
|
@ -9,3 +9,33 @@ doc: If |true|, tc-scf has converged
|
|||
interface: ezfio,provider,ocaml
|
||||
default: False
|
||||
|
||||
[max_dim_diis_tcscf]
|
||||
type: integer
|
||||
doc: Maximum size of the DIIS extrapolation procedure
|
||||
interface: ezfio,provider,ocaml
|
||||
default: 15
|
||||
|
||||
[level_shift_tcscf]
|
||||
type: Positive_float
|
||||
doc: Energy shift on the virtual MOs to improve TCSCF convergence
|
||||
interface: ezfio,provider,ocaml
|
||||
default: 0.
|
||||
|
||||
[thresh_tcscf]
|
||||
type: Threshold
|
||||
doc: Threshold on the convergence of the Hartree Fock energy.
|
||||
interface: ezfio,provider,ocaml
|
||||
default: 1.e-8
|
||||
|
||||
[n_it_tcscf_max]
|
||||
type: Strictly_positive_int
|
||||
doc: Maximum number of SCF iterations
|
||||
interface: ezfio,provider,ocaml
|
||||
default: 50
|
||||
|
||||
[tc_Brillouin_Right]
|
||||
type: logical
|
||||
doc: If |true|, impose only right-Brillouin condition
|
||||
interface: ezfio,provider,ocaml
|
||||
default: False
|
||||
|
||||
|
|
|
|||
|
|
@ -1,75 +0,0 @@
|
|||
|
||||
! ---
|
||||
|
||||
program combine_lr_tcscf
|
||||
|
||||
BEGIN_DOC
|
||||
! TODO : Put the documentation of the program here
|
||||
END_DOC
|
||||
|
||||
implicit none
|
||||
|
||||
my_grid_becke = .True.
|
||||
PROVIDE tc_grid1_a tc_grid1_r
|
||||
my_n_pt_r_grid = tc_grid1_r
|
||||
my_n_pt_a_grid = tc_grid1_a
|
||||
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
|
||||
|
||||
bi_ortho = .True.
|
||||
touch bi_ortho
|
||||
|
||||
call comb_orbitals()
|
||||
|
||||
end
|
||||
|
||||
! ---
|
||||
|
||||
subroutine comb_orbitals()
|
||||
|
||||
implicit none
|
||||
integer :: i, m, n, nn, mm
|
||||
double precision :: accu_d, accu_nd
|
||||
double precision, allocatable :: R(:,:), L(:,:), Rnew(:,:), tmp(:,:), S(:,:)
|
||||
|
||||
n = ao_num
|
||||
m = mo_num
|
||||
nn = elec_alpha_num
|
||||
mm = m - nn
|
||||
|
||||
allocate(L(n,m), R(n,m), Rnew(n,m), S(m,m))
|
||||
L = mo_l_coef
|
||||
R = mo_r_coef
|
||||
|
||||
call check_weighted_biorthog(n, m, ao_overlap, L, R, accu_d, accu_nd, S, .true.)
|
||||
|
||||
allocate(tmp(n,nn))
|
||||
do i = 1, nn
|
||||
tmp(1:n,i) = R(1:n,i)
|
||||
enddo
|
||||
call impose_weighted_orthog_svd(n, nn, ao_overlap, tmp)
|
||||
do i = 1, nn
|
||||
Rnew(1:n,i) = tmp(1:n,i)
|
||||
enddo
|
||||
deallocate(tmp)
|
||||
|
||||
allocate(tmp(n,mm))
|
||||
do i = 1, mm
|
||||
tmp(1:n,i) = L(1:n,i+nn)
|
||||
enddo
|
||||
call impose_weighted_orthog_svd(n, mm, ao_overlap, tmp)
|
||||
do i = 1, mm
|
||||
Rnew(1:n,i+nn) = tmp(1:n,i)
|
||||
enddo
|
||||
deallocate(tmp)
|
||||
|
||||
call check_weighted_biorthog(n, m, ao_overlap, Rnew, Rnew, accu_d, accu_nd, S, .true.)
|
||||
|
||||
mo_r_coef = Rnew
|
||||
call ezfio_set_bi_ortho_mos_mo_r_coef(mo_r_coef)
|
||||
|
||||
deallocate(L, R, Rnew, S)
|
||||
|
||||
end subroutine comb_orbitals
|
||||
|
||||
! ---
|
||||
|
||||
|
|
@ -1,96 +0,0 @@
|
|||
|
||||
! ---
|
||||
|
||||
BEGIN_PROVIDER [ double precision, fock_vartc_eigvec_mo, (mo_num, mo_num)]
|
||||
|
||||
implicit none
|
||||
|
||||
integer :: i, j
|
||||
integer :: liwork, lwork, n, info
|
||||
integer, allocatable :: iwork(:)
|
||||
double precision, allocatable :: work(:), F(:,:), F_save(:,:)
|
||||
double precision, allocatable :: diag(:)
|
||||
|
||||
PROVIDE mo_r_coef
|
||||
PROVIDE Fock_matrix_vartc_mo_tot
|
||||
|
||||
allocate( F(mo_num,mo_num), F_save(mo_num,mo_num) )
|
||||
allocate (diag(mo_num) )
|
||||
|
||||
do j = 1, mo_num
|
||||
do i = 1, mo_num
|
||||
F(i,j) = Fock_matrix_vartc_mo_tot(i,j)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
! Insert level shift here
|
||||
do i = elec_beta_num+1, elec_alpha_num
|
||||
F(i,i) += 0.5d0 * level_shift_tcscf
|
||||
enddo
|
||||
do i = elec_alpha_num+1, mo_num
|
||||
F(i,i) += level_shift_tcscf
|
||||
enddo
|
||||
|
||||
n = mo_num
|
||||
lwork = 1+6*n + 2*n*n
|
||||
liwork = 3 + 5*n
|
||||
|
||||
allocate(work(lwork))
|
||||
allocate(iwork(liwork) )
|
||||
|
||||
lwork = -1
|
||||
liwork = -1
|
||||
|
||||
F_save = F
|
||||
call dsyevd('V', 'U', mo_num, F, size(F, 1), diag, work, lwork, iwork, liwork, info)
|
||||
|
||||
if (info /= 0) then
|
||||
print *, irp_here//' DSYEVD failed : ', info
|
||||
stop 1
|
||||
endif
|
||||
lwork = int(work(1))
|
||||
liwork = iwork(1)
|
||||
deallocate(iwork)
|
||||
deallocate(work)
|
||||
|
||||
allocate(work(lwork))
|
||||
allocate(iwork(liwork) )
|
||||
call dsyevd('V', 'U', mo_num, F, size(F, 1), diag, work, lwork, iwork, liwork, info)
|
||||
deallocate(iwork)
|
||||
|
||||
if (info /= 0) then
|
||||
F = F_save
|
||||
call dsyev('V', 'L', mo_num, F, size(F, 1), diag, work, lwork, info)
|
||||
|
||||
if (info /= 0) then
|
||||
print *, irp_here//' DSYEV failed : ', info
|
||||
stop 1
|
||||
endif
|
||||
endif
|
||||
|
||||
do i = 1, mo_num
|
||||
do j = 1, mo_num
|
||||
fock_vartc_eigvec_mo(j,i) = F(j,i)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
deallocate(work, F, F_save, diag)
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
! ---
|
||||
|
||||
BEGIN_PROVIDER [ double precision, fock_vartc_eigvec_ao, (ao_num, mo_num)]
|
||||
|
||||
implicit none
|
||||
|
||||
PROVIDE mo_r_coef
|
||||
|
||||
call dgemm( 'N', 'N', ao_num, mo_num, mo_num, 1.d0 &
|
||||
, mo_r_coef, size(mo_r_coef, 1), fock_vartc_eigvec_mo, size(fock_vartc_eigvec_mo, 1) &
|
||||
, 0.d0, fock_vartc_eigvec_ao, size(fock_vartc_eigvec_ao, 1))
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
! ---
|
||||
|
||||
|
|
@ -91,28 +91,14 @@ BEGIN_PROVIDER [double precision, FQS_SQF_ao, (ao_num, ao_num)]
|
|||
double precision, allocatable :: tmp(:,:)
|
||||
double precision, allocatable :: F(:,:)
|
||||
|
||||
!print *, ' Providing FQS_SQF_ao ...'
|
||||
!call wall_time(t0)
|
||||
PROVIDE Fock_matrix_tc_ao_tot
|
||||
|
||||
allocate(F(ao_num,ao_num))
|
||||
if(var_tc) then
|
||||
|
||||
do i = 1, ao_num
|
||||
do j = 1, ao_num
|
||||
F(j,i) = Fock_matrix_vartc_ao_tot(j,i)
|
||||
enddo
|
||||
do i = 1, ao_num
|
||||
do j = 1, ao_num
|
||||
F(j,i) = Fock_matrix_tc_ao_tot(j,i)
|
||||
enddo
|
||||
|
||||
else
|
||||
|
||||
PROVIDE Fock_matrix_tc_ao_tot
|
||||
do i = 1, ao_num
|
||||
do j = 1, ao_num
|
||||
F(j,i) = Fock_matrix_tc_ao_tot(j,i)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
endif
|
||||
enddo
|
||||
|
||||
allocate(tmp(ao_num,ao_num))
|
||||
|
||||
|
|
@ -140,9 +126,6 @@ BEGIN_PROVIDER [double precision, FQS_SQF_ao, (ao_num, ao_num)]
|
|||
deallocate(tmp)
|
||||
deallocate(F)
|
||||
|
||||
!call wall_time(t1)
|
||||
!print *, ' Wall time for FQS_SQF_ao =', t1-t0
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
! ---
|
||||
|
|
@ -152,61 +135,13 @@ BEGIN_PROVIDER [double precision, FQS_SQF_mo, (mo_num, mo_num)]
|
|||
implicit none
|
||||
double precision :: t0, t1
|
||||
|
||||
!print*, ' Providing FQS_SQF_mo ...'
|
||||
!call wall_time(t0)
|
||||
|
||||
PROVIDE mo_r_coef mo_l_coef
|
||||
PROVIDE FQS_SQF_ao
|
||||
|
||||
call ao_to_mo_bi_ortho( FQS_SQF_ao, size(FQS_SQF_ao, 1) &
|
||||
, FQS_SQF_mo, size(FQS_SQF_mo, 1) )
|
||||
|
||||
!call wall_time(t1)
|
||||
!print*, ' Wall time for FQS_SQF_mo =', t1-t0
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
! ---
|
||||
|
||||
! BEGIN_PROVIDER [ double precision, eigenval_Fock_tc_ao, (ao_num) ]
|
||||
!&BEGIN_PROVIDER [ double precision, eigenvec_Fock_tc_ao, (ao_num,ao_num) ]
|
||||
!
|
||||
! BEGIN_DOC
|
||||
! !
|
||||
! ! Eigenvalues and eigenvectors of the Fock matrix over the ao basis
|
||||
! !
|
||||
! ! F' = X.T x F x X where X = ao_overlap^(-1/2)
|
||||
! !
|
||||
! ! F' x Cr' = Cr' x E ==> F Cr = Cr x E with Cr = X x Cr'
|
||||
! ! F'.T x Cl' = Cl' x E ==> F.T Cl = Cl x E with Cl = X x Cl'
|
||||
! !
|
||||
! END_DOC
|
||||
!
|
||||
! implicit none
|
||||
! double precision, allocatable :: tmp1(:,:), tmp2(:,:)
|
||||
!
|
||||
! ! ---
|
||||
! ! Fock matrix in orthogonal basis: F' = X.T x F x X
|
||||
!
|
||||
! allocate(tmp1(ao_num,ao_num))
|
||||
! call dgemm( 'N', 'N', ao_num, ao_num, ao_num, 1.d0 &
|
||||
! , Fock_matrix_tc_ao_tot, size(Fock_matrix_tc_ao_tot, 1), S_half_inv, size(S_half_inv, 1) &
|
||||
! , 0.d0, tmp1, size(tmp1, 1) )
|
||||
!
|
||||
! allocate(tmp2(ao_num,ao_num))
|
||||
! call dgemm( 'T', 'N', ao_num, ao_num, ao_num, 1.d0 &
|
||||
! , S_half_inv, size(S_half_inv, 1), tmp1, size(tmp1, 1) &
|
||||
! , 0.d0, tmp2, size(tmp2, 1) )
|
||||
!
|
||||
! ! ---
|
||||
!
|
||||
! ! Diagonalize F' to obtain eigenvectors in orthogonal basis C' and eigenvalues
|
||||
! ! TODO
|
||||
!
|
||||
! ! Back-transform eigenvectors: C =X.C'
|
||||
!
|
||||
!END_PROVIDER
|
||||
|
||||
! ---
|
||||
|
||||
~
|
||||
|
|
|
|||
|
|
@ -1,299 +0,0 @@
|
|||
|
||||
! ---
|
||||
|
||||
BEGIN_PROVIDER [double precision, fock_3e_uhf_mo_cs, (mo_num, mo_num)]
|
||||
|
||||
implicit none
|
||||
integer :: a, b, i, j, ipoint
|
||||
double precision :: ti, tf
|
||||
double precision :: loc_1, loc_2, loc_3
|
||||
double precision, allocatable :: Okappa(:), Jkappa(:,:)
|
||||
double precision, allocatable :: tmp_omp_d1(:), tmp_omp_d2(:,:)
|
||||
double precision, allocatable :: tmp_1(:,:), tmp_2(:,:,:,:), tmp_22(:,:,:)
|
||||
double precision, allocatable :: tmp_3(:,:,:), tmp_4(:,:,:)
|
||||
|
||||
PROVIDE mo_l_coef mo_r_coef
|
||||
|
||||
!print *, ' PROVIDING fock_3e_uhf_mo_cs ...'
|
||||
!call wall_time(ti)
|
||||
|
||||
! ---
|
||||
|
||||
allocate(Jkappa(n_points_final_grid,3), Okappa(n_points_final_grid))
|
||||
Jkappa = 0.d0
|
||||
Okappa = 0.d0
|
||||
|
||||
!$OMP PARALLEL &
|
||||
!$OMP DEFAULT (NONE) &
|
||||
!$OMP PRIVATE (ipoint, i, tmp_omp_d1, tmp_omp_d2) &
|
||||
!$OMP SHARED (n_points_final_grid, elec_beta_num, &
|
||||
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
|
||||
!$OMP int2_grad1_u12_bimo_t, Okappa, Jkappa)
|
||||
|
||||
allocate(tmp_omp_d2(n_points_final_grid,3), tmp_omp_d1(n_points_final_grid))
|
||||
tmp_omp_d2 = 0.d0
|
||||
tmp_omp_d1 = 0.d0
|
||||
|
||||
!$OMP DO
|
||||
do i = 1, elec_beta_num
|
||||
do ipoint = 1, n_points_final_grid
|
||||
tmp_omp_d2(ipoint,1) += int2_grad1_u12_bimo_t(ipoint,1,i,i)
|
||||
tmp_omp_d2(ipoint,2) += int2_grad1_u12_bimo_t(ipoint,2,i,i)
|
||||
tmp_omp_d2(ipoint,3) += int2_grad1_u12_bimo_t(ipoint,3,i,i)
|
||||
tmp_omp_d1(ipoint) += mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,i)
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END DO NOWAIT
|
||||
|
||||
!$OMP CRITICAL
|
||||
do ipoint = 1, n_points_final_grid
|
||||
Jkappa(ipoint,1) += tmp_omp_d2(ipoint,1)
|
||||
Jkappa(ipoint,2) += tmp_omp_d2(ipoint,2)
|
||||
Jkappa(ipoint,3) += tmp_omp_d2(ipoint,3)
|
||||
Okappa(ipoint) += tmp_omp_d1(ipoint)
|
||||
enddo
|
||||
!$OMP END CRITICAL
|
||||
|
||||
deallocate(tmp_omp_d2, tmp_omp_d1)
|
||||
|
||||
!$OMP END PARALLEL
|
||||
|
||||
! ---
|
||||
|
||||
allocate(tmp_1(n_points_final_grid,4))
|
||||
|
||||
do ipoint = 1, n_points_final_grid
|
||||
loc_1 = 2.d0 * Okappa(ipoint)
|
||||
tmp_1(ipoint,1) = loc_1 * Jkappa(ipoint,1)
|
||||
tmp_1(ipoint,2) = loc_1 * Jkappa(ipoint,2)
|
||||
tmp_1(ipoint,3) = loc_1 * Jkappa(ipoint,3)
|
||||
tmp_1(ipoint,4) = Okappa(ipoint)
|
||||
enddo
|
||||
|
||||
!$OMP PARALLEL &
|
||||
!$OMP DEFAULT (NONE) &
|
||||
!$OMP PRIVATE (ipoint, i, j, loc_1, tmp_omp_d2) &
|
||||
!$OMP SHARED (n_points_final_grid, elec_beta_num, &
|
||||
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
|
||||
!$OMP int2_grad1_u12_bimo_t, tmp_1)
|
||||
|
||||
allocate(tmp_omp_d2(n_points_final_grid,3))
|
||||
tmp_omp_d2 = 0.d0
|
||||
|
||||
!$OMP DO COLLAPSE(2)
|
||||
do i = 1, elec_beta_num
|
||||
do j = 1, elec_beta_num
|
||||
do ipoint = 1, n_points_final_grid
|
||||
|
||||
loc_1 = mos_l_in_r_array_transp(ipoint,j) * mos_r_in_r_array_transp(ipoint,i)
|
||||
|
||||
tmp_omp_d2(ipoint,1) -= loc_1 * int2_grad1_u12_bimo_t(ipoint,1,i,j)
|
||||
tmp_omp_d2(ipoint,2) -= loc_1 * int2_grad1_u12_bimo_t(ipoint,2,i,j)
|
||||
tmp_omp_d2(ipoint,3) -= loc_1 * int2_grad1_u12_bimo_t(ipoint,3,i,j)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END DO NOWAIT
|
||||
|
||||
!$OMP CRITICAL
|
||||
do ipoint = 1, n_points_final_grid
|
||||
tmp_1(ipoint,1) += tmp_omp_d2(ipoint,1)
|
||||
tmp_1(ipoint,2) += tmp_omp_d2(ipoint,2)
|
||||
tmp_1(ipoint,3) += tmp_omp_d2(ipoint,3)
|
||||
enddo
|
||||
!$OMP END CRITICAL
|
||||
|
||||
deallocate(tmp_omp_d2)
|
||||
!$OMP END PARALLEL
|
||||
|
||||
! ---
|
||||
|
||||
if(tc_save_mem) then
|
||||
|
||||
allocate(tmp_22(n_points_final_grid,4,mo_num))
|
||||
do a = 1, mo_num
|
||||
!$OMP PARALLEL &
|
||||
!$OMP DEFAULT (NONE) &
|
||||
!$OMP PRIVATE (ipoint, b, i) &
|
||||
!$OMP SHARED (n_points_final_grid, mo_num, elec_beta_num, a, &
|
||||
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
|
||||
!$OMP int2_grad1_u12_bimo_t, final_weight_at_r_vector, &
|
||||
!$OMP tmp_22)
|
||||
!$OMP DO
|
||||
do b = 1, mo_num
|
||||
do ipoint = 1, n_points_final_grid
|
||||
tmp_22(ipoint,1,b) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,1,b,a)
|
||||
tmp_22(ipoint,2,b) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,2,b,a)
|
||||
tmp_22(ipoint,3,b) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,3,b,a)
|
||||
enddo
|
||||
tmp_22(:,4,b) = 0.d0
|
||||
do i = 1, elec_beta_num
|
||||
do ipoint = 1, n_points_final_grid
|
||||
tmp_22(ipoint,4,b) -= final_weight_at_r_vector(ipoint) * ( int2_grad1_u12_bimo_t(ipoint,1,b,i) * int2_grad1_u12_bimo_t(ipoint,1,i,a) &
|
||||
+ int2_grad1_u12_bimo_t(ipoint,2,b,i) * int2_grad1_u12_bimo_t(ipoint,2,i,a) &
|
||||
+ int2_grad1_u12_bimo_t(ipoint,3,b,i) * int2_grad1_u12_bimo_t(ipoint,3,i,a) )
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END DO
|
||||
!$OMP END PARALLEL
|
||||
call dgemv( 'T', 4*n_points_final_grid, mo_num, -2.d0 &
|
||||
, tmp_22(1,1,1), size(tmp_22, 1) * size(tmp_22, 2) &
|
||||
, tmp_1(1,1), 1 &
|
||||
, 0.d0, fock_3e_uhf_mo_cs(1,a), 1)
|
||||
enddo
|
||||
deallocate(tmp_22)
|
||||
|
||||
else
|
||||
|
||||
allocate(tmp_2(n_points_final_grid,4,mo_num,mo_num))
|
||||
!$OMP PARALLEL &
|
||||
!$OMP DEFAULT (NONE) &
|
||||
!$OMP PRIVATE (ipoint, a, b, i) &
|
||||
!$OMP SHARED (n_points_final_grid, mo_num, elec_beta_num, &
|
||||
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
|
||||
!$OMP int2_grad1_u12_bimo_t, final_weight_at_r_vector, &
|
||||
!$OMP tmp_2)
|
||||
!$OMP DO COLLAPSE(2)
|
||||
do a = 1, mo_num
|
||||
do b = 1, mo_num
|
||||
do ipoint = 1, n_points_final_grid
|
||||
tmp_2(ipoint,1,b,a) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,1,b,a)
|
||||
tmp_2(ipoint,2,b,a) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,2,b,a)
|
||||
tmp_2(ipoint,3,b,a) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,3,b,a)
|
||||
enddo
|
||||
tmp_2(:,4,b,a) = 0.d0
|
||||
do i = 1, elec_beta_num
|
||||
do ipoint = 1, n_points_final_grid
|
||||
tmp_2(ipoint,4,b,a) -= final_weight_at_r_vector(ipoint) * ( int2_grad1_u12_bimo_t(ipoint,1,b,i) * int2_grad1_u12_bimo_t(ipoint,1,i,a) &
|
||||
+ int2_grad1_u12_bimo_t(ipoint,2,b,i) * int2_grad1_u12_bimo_t(ipoint,2,i,a) &
|
||||
+ int2_grad1_u12_bimo_t(ipoint,3,b,i) * int2_grad1_u12_bimo_t(ipoint,3,i,a) )
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END DO
|
||||
!$OMP END PARALLEL
|
||||
call dgemv( 'T', 4*n_points_final_grid, mo_num*mo_num, -2.d0 &
|
||||
, tmp_2(1,1,1,1), size(tmp_2, 1) * size(tmp_2, 2) &
|
||||
, tmp_1(1,1), 1 &
|
||||
, 0.d0, fock_3e_uhf_mo_cs(1,1), 1)
|
||||
deallocate(tmp_2)
|
||||
|
||||
endif
|
||||
|
||||
deallocate(tmp_1)
|
||||
|
||||
! ---
|
||||
|
||||
allocate(tmp_3(n_points_final_grid,5,mo_num), tmp_4(n_points_final_grid,5,mo_num))
|
||||
|
||||
!$OMP PARALLEL &
|
||||
!$OMP DEFAULT (NONE) &
|
||||
!$OMP PRIVATE (ipoint, b, loc_1, loc_2) &
|
||||
!$OMP SHARED (n_points_final_grid, mo_num, &
|
||||
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
|
||||
!$OMP final_weight_at_r_vector, Jkappa, tmp_3, tmp_4)
|
||||
!$OMP DO
|
||||
do b = 1, mo_num
|
||||
tmp_3(:,:,b) = 0.d0
|
||||
tmp_4(:,:,b) = 0.d0
|
||||
do ipoint = 1, n_points_final_grid
|
||||
tmp_3(ipoint,1,b) = final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,b)
|
||||
|
||||
tmp_4(ipoint,1,b) = -2.d0 * mos_r_in_r_array_transp(ipoint,b) * ( Jkappa(ipoint,1) * Jkappa(ipoint,1) &
|
||||
+ Jkappa(ipoint,2) * Jkappa(ipoint,2) &
|
||||
+ Jkappa(ipoint,3) * Jkappa(ipoint,3) )
|
||||
tmp_4(ipoint,5,b) = mos_r_in_r_array_transp(ipoint,b)
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END DO
|
||||
!$OMP END PARALLEL
|
||||
|
||||
!$OMP PARALLEL &
|
||||
!$OMP DEFAULT (NONE) &
|
||||
!$OMP PRIVATE (ipoint, b, i, loc_1, loc_2) &
|
||||
!$OMP SHARED (n_points_final_grid, mo_num, elec_beta_num, &
|
||||
!$OMP final_weight_at_r_vector, int2_grad1_u12_bimo_t, &
|
||||
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
|
||||
!$OMP Jkappa, tmp_3, tmp_4)
|
||||
!$OMP DO
|
||||
do b = 1, mo_num
|
||||
do i = 1, elec_beta_num
|
||||
do ipoint = 1, n_points_final_grid
|
||||
|
||||
loc_1 = final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,i)
|
||||
loc_2 = mos_r_in_r_array_transp(ipoint,i)
|
||||
|
||||
tmp_3(ipoint,2,b) -= loc_1 * int2_grad1_u12_bimo_t(ipoint,1,b,i)
|
||||
tmp_3(ipoint,3,b) -= loc_1 * int2_grad1_u12_bimo_t(ipoint,2,b,i)
|
||||
tmp_3(ipoint,4,b) -= loc_1 * int2_grad1_u12_bimo_t(ipoint,3,b,i)
|
||||
tmp_3(ipoint,5,b) += 2.d0 * loc_1 * ( Jkappa(ipoint,1) * int2_grad1_u12_bimo_t(ipoint,1,b,i) &
|
||||
+ Jkappa(ipoint,2) * int2_grad1_u12_bimo_t(ipoint,2,b,i) &
|
||||
+ Jkappa(ipoint,3) * int2_grad1_u12_bimo_t(ipoint,3,b,i) )
|
||||
|
||||
tmp_4(ipoint,2,b) += loc_2 * int2_grad1_u12_bimo_t(ipoint,1,i,b)
|
||||
tmp_4(ipoint,3,b) += loc_2 * int2_grad1_u12_bimo_t(ipoint,2,i,b)
|
||||
tmp_4(ipoint,4,b) += loc_2 * int2_grad1_u12_bimo_t(ipoint,3,i,b)
|
||||
tmp_4(ipoint,1,b) += 2.d0 * loc_2 * ( Jkappa(ipoint,1) * int2_grad1_u12_bimo_t(ipoint,1,i,b) &
|
||||
+ Jkappa(ipoint,2) * int2_grad1_u12_bimo_t(ipoint,2,i,b) &
|
||||
+ Jkappa(ipoint,3) * int2_grad1_u12_bimo_t(ipoint,3,i,b) )
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END DO
|
||||
!$OMP END PARALLEL
|
||||
|
||||
!$OMP PARALLEL &
|
||||
!$OMP DEFAULT (NONE) &
|
||||
!$OMP PRIVATE (ipoint, b, i, j, loc_1, loc_2, loc_3) &
|
||||
!$OMP SHARED (n_points_final_grid, mo_num, elec_beta_num, &
|
||||
!$OMP final_weight_at_r_vector, int2_grad1_u12_bimo_t, &
|
||||
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
|
||||
!$OMP tmp_3, tmp_4)
|
||||
!$OMP DO
|
||||
do b = 1, mo_num
|
||||
do i = 1, elec_beta_num
|
||||
do j = 1, elec_beta_num
|
||||
do ipoint = 1, n_points_final_grid
|
||||
|
||||
loc_1 = final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,j)
|
||||
loc_2 = mos_r_in_r_array_transp(ipoint,b)
|
||||
loc_3 = mos_r_in_r_array_transp(ipoint,i)
|
||||
|
||||
tmp_3(ipoint,5,b) -= loc_1 * ( int2_grad1_u12_bimo_t(ipoint,1,b,i) * int2_grad1_u12_bimo_t(ipoint,1,i,j) &
|
||||
+ int2_grad1_u12_bimo_t(ipoint,2,b,i) * int2_grad1_u12_bimo_t(ipoint,2,i,j) &
|
||||
+ int2_grad1_u12_bimo_t(ipoint,3,b,i) * int2_grad1_u12_bimo_t(ipoint,3,i,j) )
|
||||
|
||||
tmp_4(ipoint,1,b) += ( loc_2 * ( int2_grad1_u12_bimo_t(ipoint,1,i,j) * int2_grad1_u12_bimo_t(ipoint,1,j,i) &
|
||||
+ int2_grad1_u12_bimo_t(ipoint,2,i,j) * int2_grad1_u12_bimo_t(ipoint,2,j,i) &
|
||||
+ int2_grad1_u12_bimo_t(ipoint,3,i,j) * int2_grad1_u12_bimo_t(ipoint,3,j,i) ) &
|
||||
- loc_3 * ( int2_grad1_u12_bimo_t(ipoint,1,i,j) * int2_grad1_u12_bimo_t(ipoint,1,j,b) &
|
||||
+ int2_grad1_u12_bimo_t(ipoint,2,i,j) * int2_grad1_u12_bimo_t(ipoint,2,j,b) &
|
||||
+ int2_grad1_u12_bimo_t(ipoint,3,i,j) * int2_grad1_u12_bimo_t(ipoint,3,j,b) ) )
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END DO
|
||||
!$OMP END PARALLEL
|
||||
|
||||
! ---
|
||||
|
||||
call dgemm( 'T', 'N', mo_num, mo_num, 5*n_points_final_grid, 1.d0 &
|
||||
, tmp_3(1,1,1), 5*n_points_final_grid &
|
||||
, tmp_4(1,1,1), 5*n_points_final_grid &
|
||||
, 1.d0, fock_3e_uhf_mo_cs(1,1), mo_num)
|
||||
|
||||
deallocate(tmp_3, tmp_4)
|
||||
deallocate(Jkappa, Okappa)
|
||||
|
||||
! ---
|
||||
|
||||
!call wall_time(tf)
|
||||
!print *, ' total Wall time for fock_3e_uhf_mo_cs =', (tf - ti) / 60.d0
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
! ---
|
||||
|
||||
|
|
@ -1,536 +0,0 @@
|
|||
|
||||
! ---
|
||||
|
||||
BEGIN_PROVIDER [double precision, fock_3e_uhf_mo_a_os, (mo_num, mo_num)]
|
||||
&BEGIN_PROVIDER [double precision, fock_3e_uhf_mo_b_os, (mo_num, mo_num)]
|
||||
|
||||
BEGIN_DOC
|
||||
!
|
||||
! Open Shell part of the Fock matrix from three-electron terms
|
||||
!
|
||||
! WARNING :: non hermitian if bi-ortho MOS used
|
||||
!
|
||||
END_DOC
|
||||
|
||||
implicit none
|
||||
integer :: a, b, i, j, ipoint
|
||||
double precision :: loc_1, loc_2, loc_3, loc_4
|
||||
double precision :: ti, tf
|
||||
double precision, allocatable :: Okappa(:), Jkappa(:,:), Obarkappa(:), Jbarkappa(:,:)
|
||||
double precision, allocatable :: tmp_omp_d1(:), tmp_omp_d2(:,:)
|
||||
double precision, allocatable :: tmp_1(:,:), tmp_2(:,:,:,:)
|
||||
double precision, allocatable :: tmp_3(:,:,:), tmp_4(:,:,:)
|
||||
|
||||
PROVIDE mo_l_coef mo_r_coef
|
||||
|
||||
!print *, ' Providing fock_3e_uhf_mo_a_os and fock_3e_uhf_mo_b_os ...'
|
||||
!call wall_time(ti)
|
||||
|
||||
! ---
|
||||
|
||||
allocate(Jkappa(n_points_final_grid,3), Okappa(n_points_final_grid))
|
||||
allocate(Jbarkappa(n_points_final_grid,3), Obarkappa(n_points_final_grid))
|
||||
Jkappa = 0.d0
|
||||
Okappa = 0.d0
|
||||
Jbarkappa = 0.d0
|
||||
Obarkappa = 0.d0
|
||||
|
||||
!$OMP PARALLEL &
|
||||
!$OMP DEFAULT (NONE) &
|
||||
!$OMP PRIVATE (ipoint, i, tmp_omp_d1, tmp_omp_d2) &
|
||||
!$OMP SHARED (n_points_final_grid, elec_beta_num, elec_alpha_num, &
|
||||
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
|
||||
!$OMP int2_grad1_u12_bimo_t, Okappa, Jkappa, Obarkappa, Jbarkappa)
|
||||
|
||||
allocate(tmp_omp_d2(n_points_final_grid,3), tmp_omp_d1(n_points_final_grid))
|
||||
|
||||
tmp_omp_d2 = 0.d0
|
||||
tmp_omp_d1 = 0.d0
|
||||
!$OMP DO
|
||||
do i = 1, elec_beta_num
|
||||
do ipoint = 1, n_points_final_grid
|
||||
tmp_omp_d2(ipoint,1) += int2_grad1_u12_bimo_t(ipoint,1,i,i)
|
||||
tmp_omp_d2(ipoint,2) += int2_grad1_u12_bimo_t(ipoint,2,i,i)
|
||||
tmp_omp_d2(ipoint,3) += int2_grad1_u12_bimo_t(ipoint,3,i,i)
|
||||
tmp_omp_d1(ipoint) += mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,i)
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END DO NOWAIT
|
||||
!$OMP CRITICAL
|
||||
do ipoint = 1, n_points_final_grid
|
||||
Jkappa(ipoint,1) += tmp_omp_d2(ipoint,1)
|
||||
Jkappa(ipoint,2) += tmp_omp_d2(ipoint,2)
|
||||
Jkappa(ipoint,3) += tmp_omp_d2(ipoint,3)
|
||||
Okappa(ipoint) += tmp_omp_d1(ipoint)
|
||||
enddo
|
||||
!$OMP END CRITICAL
|
||||
|
||||
tmp_omp_d2 = 0.d0
|
||||
tmp_omp_d1 = 0.d0
|
||||
!$OMP DO
|
||||
do i = elec_beta_num+1, elec_alpha_num
|
||||
do ipoint = 1, n_points_final_grid
|
||||
tmp_omp_d2(ipoint,1) += int2_grad1_u12_bimo_t(ipoint,1,i,i)
|
||||
tmp_omp_d2(ipoint,2) += int2_grad1_u12_bimo_t(ipoint,2,i,i)
|
||||
tmp_omp_d2(ipoint,3) += int2_grad1_u12_bimo_t(ipoint,3,i,i)
|
||||
tmp_omp_d1(ipoint) += mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,i)
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END DO NOWAIT
|
||||
!$OMP CRITICAL
|
||||
do ipoint = 1, n_points_final_grid
|
||||
Jbarkappa(ipoint,1) += tmp_omp_d2(ipoint,1)
|
||||
Jbarkappa(ipoint,2) += tmp_omp_d2(ipoint,2)
|
||||
Jbarkappa(ipoint,3) += tmp_omp_d2(ipoint,3)
|
||||
Obarkappa(ipoint) += tmp_omp_d1(ipoint)
|
||||
enddo
|
||||
!$OMP END CRITICAL
|
||||
|
||||
deallocate(tmp_omp_d2, tmp_omp_d1)
|
||||
!$OMP END PARALLEL
|
||||
|
||||
! ---
|
||||
|
||||
allocate(tmp_1(n_points_final_grid,4))
|
||||
|
||||
do ipoint = 1, n_points_final_grid
|
||||
|
||||
loc_1 = -2.d0 * Okappa (ipoint)
|
||||
loc_2 = -2.d0 * Obarkappa(ipoint)
|
||||
loc_3 = Obarkappa(ipoint)
|
||||
|
||||
tmp_1(ipoint,1) = (loc_1 - loc_3) * Jbarkappa(ipoint,1) + loc_2 * Jkappa(ipoint,1)
|
||||
tmp_1(ipoint,2) = (loc_1 - loc_3) * Jbarkappa(ipoint,2) + loc_2 * Jkappa(ipoint,2)
|
||||
tmp_1(ipoint,3) = (loc_1 - loc_3) * Jbarkappa(ipoint,3) + loc_2 * Jkappa(ipoint,3)
|
||||
|
||||
tmp_1(ipoint,4) = Obarkappa(ipoint)
|
||||
enddo
|
||||
|
||||
|
||||
!$OMP PARALLEL &
|
||||
!$OMP DEFAULT (NONE) &
|
||||
!$OMP PRIVATE (ipoint, i, j, loc_1, loc_2, tmp_omp_d2) &
|
||||
!$OMP SHARED (n_points_final_grid, elec_beta_num, elec_alpha_num, &
|
||||
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
|
||||
!$OMP int2_grad1_u12_bimo_t, tmp_1)
|
||||
|
||||
allocate(tmp_omp_d2(n_points_final_grid,3))
|
||||
|
||||
tmp_omp_d2 = 0.d0
|
||||
!$OMP DO COLLAPSE(2)
|
||||
do i = 1, elec_beta_num
|
||||
do j = elec_beta_num+1, elec_alpha_num
|
||||
do ipoint = 1, n_points_final_grid
|
||||
|
||||
loc_1 = mos_l_in_r_array_transp(ipoint,j) * mos_r_in_r_array_transp(ipoint,i)
|
||||
loc_2 = mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,j)
|
||||
|
||||
tmp_omp_d2(ipoint,1) += loc_1 * int2_grad1_u12_bimo_t(ipoint,1,i,j) + loc_2 * int2_grad1_u12_bimo_t(ipoint,1,j,i)
|
||||
tmp_omp_d2(ipoint,2) += loc_1 * int2_grad1_u12_bimo_t(ipoint,2,i,j) + loc_2 * int2_grad1_u12_bimo_t(ipoint,2,j,i)
|
||||
tmp_omp_d2(ipoint,3) += loc_1 * int2_grad1_u12_bimo_t(ipoint,3,i,j) + loc_2 * int2_grad1_u12_bimo_t(ipoint,3,j,i)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END DO NOWAIT
|
||||
!$OMP CRITICAL
|
||||
do ipoint = 1, n_points_final_grid
|
||||
tmp_1(ipoint,1) += tmp_omp_d2(ipoint,1)
|
||||
tmp_1(ipoint,2) += tmp_omp_d2(ipoint,2)
|
||||
tmp_1(ipoint,3) += tmp_omp_d2(ipoint,3)
|
||||
enddo
|
||||
!$OMP END CRITICAL
|
||||
|
||||
tmp_omp_d2 = 0.d0
|
||||
!$OMP DO COLLAPSE(2)
|
||||
do i = elec_beta_num+1, elec_alpha_num
|
||||
do j = elec_beta_num+1, elec_alpha_num
|
||||
do ipoint = 1, n_points_final_grid
|
||||
|
||||
loc_1 = mos_l_in_r_array_transp(ipoint,j) * mos_r_in_r_array_transp(ipoint,i)
|
||||
|
||||
tmp_omp_d2(ipoint,1) += loc_1 * int2_grad1_u12_bimo_t(ipoint,1,i,j)
|
||||
tmp_omp_d2(ipoint,2) += loc_1 * int2_grad1_u12_bimo_t(ipoint,2,i,j)
|
||||
tmp_omp_d2(ipoint,3) += loc_1 * int2_grad1_u12_bimo_t(ipoint,3,i,j)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END DO NOWAIT
|
||||
!$OMP CRITICAL
|
||||
do ipoint = 1, n_points_final_grid
|
||||
tmp_1(ipoint,1) += tmp_omp_d2(ipoint,1)
|
||||
tmp_1(ipoint,2) += tmp_omp_d2(ipoint,2)
|
||||
tmp_1(ipoint,3) += tmp_omp_d2(ipoint,3)
|
||||
enddo
|
||||
!$OMP END CRITICAL
|
||||
|
||||
deallocate(tmp_omp_d2)
|
||||
!$OMP END PARALLEL
|
||||
|
||||
! ---
|
||||
|
||||
allocate(tmp_2(n_points_final_grid,4,mo_num,mo_num))
|
||||
|
||||
!$OMP PARALLEL &
|
||||
!$OMP DEFAULT (NONE) &
|
||||
!$OMP PRIVATE (ipoint, a, b) &
|
||||
!$OMP SHARED (n_points_final_grid, mo_num, &
|
||||
!$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 tmp_2)
|
||||
!$OMP DO COLLAPSE(2)
|
||||
do a = 1, mo_num
|
||||
do b = 1, mo_num
|
||||
do ipoint = 1, n_points_final_grid
|
||||
tmp_2(ipoint,1,b,a) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,1,b,a)
|
||||
tmp_2(ipoint,2,b,a) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,2,b,a)
|
||||
tmp_2(ipoint,3,b,a) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,3,b,a)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END DO
|
||||
!$OMP END PARALLEL
|
||||
|
||||
!$OMP PARALLEL &
|
||||
!$OMP DEFAULT (NONE) &
|
||||
!$OMP PRIVATE (ipoint, a, b, i) &
|
||||
!$OMP SHARED (n_points_final_grid, mo_num, elec_beta_num, elec_alpha_num, &
|
||||
!$OMP final_weight_at_r_vector, int2_grad1_u12_bimo_t, &
|
||||
!$OMP tmp_2)
|
||||
!$OMP DO COLLAPSE(2)
|
||||
do a = 1, mo_num
|
||||
do b = 1, mo_num
|
||||
|
||||
tmp_2(:,4,b,a) = 0.d0
|
||||
do i = 1, elec_beta_num
|
||||
do ipoint = 1, n_points_final_grid
|
||||
tmp_2(ipoint,4,b,a) += final_weight_at_r_vector(ipoint) * ( int2_grad1_u12_bimo_t(ipoint,1,b,i) * int2_grad1_u12_bimo_t(ipoint,1,i,a) &
|
||||
+ int2_grad1_u12_bimo_t(ipoint,2,b,i) * int2_grad1_u12_bimo_t(ipoint,2,i,a) &
|
||||
+ int2_grad1_u12_bimo_t(ipoint,3,b,i) * int2_grad1_u12_bimo_t(ipoint,3,i,a) )
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END DO
|
||||
!$OMP END PARALLEL
|
||||
|
||||
! ---
|
||||
|
||||
call dgemv( 'T', 4*n_points_final_grid, mo_num*mo_num, 1.d0 &
|
||||
, tmp_2(1,1,1,1), size(tmp_2, 1) * size(tmp_2, 2) &
|
||||
, tmp_1(1,1), 1 &
|
||||
, 0.d0, fock_3e_uhf_mo_b_os(1,1), 1)
|
||||
|
||||
deallocate(tmp_1, tmp_2)
|
||||
|
||||
! ---
|
||||
|
||||
allocate(tmp_3(n_points_final_grid,2,mo_num), tmp_4(n_points_final_grid,2,mo_num))
|
||||
|
||||
!$OMP PARALLEL &
|
||||
!$OMP DEFAULT (NONE) &
|
||||
!$OMP PRIVATE (ipoint, b, loc_1, loc_2) &
|
||||
!$OMP SHARED (n_points_final_grid, mo_num, &
|
||||
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
|
||||
!$OMP final_weight_at_r_vector, Jkappa, Jbarkappa, tmp_3, tmp_4)
|
||||
!$OMP DO
|
||||
do b = 1, mo_num
|
||||
tmp_3(:,:,b) = 0.d0
|
||||
tmp_4(:,:,b) = 0.d0
|
||||
do ipoint = 1, n_points_final_grid
|
||||
|
||||
tmp_3(ipoint,1,b) = final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,b)
|
||||
|
||||
loc_1 = -2.0d0 * mos_r_in_r_array_transp(ipoint,b)
|
||||
|
||||
tmp_4(ipoint,1,b) = loc_1 * ( Jbarkappa(ipoint,1) * (Jkappa(ipoint,1) + 0.25d0 * Jbarkappa(ipoint,1)) &
|
||||
+ Jbarkappa(ipoint,2) * (Jkappa(ipoint,2) + 0.25d0 * Jbarkappa(ipoint,2)) &
|
||||
+ Jbarkappa(ipoint,3) * (Jkappa(ipoint,3) + 0.25d0 * Jbarkappa(ipoint,3)) )
|
||||
|
||||
tmp_4(ipoint,2,b) = mos_r_in_r_array_transp(ipoint,b)
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END DO
|
||||
!$OMP END PARALLEL
|
||||
|
||||
!$OMP PARALLEL &
|
||||
!$OMP DEFAULT (NONE) &
|
||||
!$OMP PRIVATE (ipoint, b, i, loc_1, loc_2, loc_3, loc_4) &
|
||||
!$OMP SHARED (n_points_final_grid, mo_num, elec_beta_num, elec_alpha_num, &
|
||||
!$OMP final_weight_at_r_vector, int2_grad1_u12_bimo_t, &
|
||||
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
|
||||
!$OMP Jkappa, Jbarkappa, tmp_3, tmp_4)
|
||||
!$OMP DO
|
||||
do b = 1, mo_num
|
||||
|
||||
do i = 1, elec_beta_num
|
||||
do ipoint = 1, n_points_final_grid
|
||||
|
||||
loc_1 = final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,i)
|
||||
loc_2 = mos_r_in_r_array_transp(ipoint,i)
|
||||
|
||||
tmp_3(ipoint,2,b) += loc_1 * ( Jbarkappa(ipoint,1) * int2_grad1_u12_bimo_t(ipoint,1,b,i) &
|
||||
+ Jbarkappa(ipoint,2) * int2_grad1_u12_bimo_t(ipoint,2,b,i) &
|
||||
+ Jbarkappa(ipoint,3) * int2_grad1_u12_bimo_t(ipoint,3,b,i) )
|
||||
|
||||
tmp_4(ipoint,1,b) += loc_2 * ( Jbarkappa(ipoint,1) * int2_grad1_u12_bimo_t(ipoint,1,i,b) &
|
||||
+ Jbarkappa(ipoint,2) * int2_grad1_u12_bimo_t(ipoint,2,i,b) &
|
||||
+ Jbarkappa(ipoint,3) * int2_grad1_u12_bimo_t(ipoint,3,i,b) )
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END DO
|
||||
!$OMP END PARALLEL
|
||||
|
||||
!$OMP PARALLEL &
|
||||
!$OMP DEFAULT (NONE) &
|
||||
!$OMP PRIVATE (ipoint, b, i, j, loc_1, loc_2, loc_3) &
|
||||
!$OMP SHARED (n_points_final_grid, mo_num, elec_beta_num, elec_alpha_num, &
|
||||
!$OMP final_weight_at_r_vector, int2_grad1_u12_bimo_t, &
|
||||
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
|
||||
!$OMP tmp_3, tmp_4)
|
||||
!$OMP DO
|
||||
do b = 1, mo_num
|
||||
do i = 1, elec_beta_num
|
||||
do j = elec_beta_num+1, elec_alpha_num
|
||||
do ipoint = 1, n_points_final_grid
|
||||
|
||||
loc_2 = mos_r_in_r_array_transp(ipoint,b)
|
||||
|
||||
tmp_4(ipoint,1,b) += loc_2 * ( int2_grad1_u12_bimo_t(ipoint,1,i,j) * int2_grad1_u12_bimo_t(ipoint,1,j,i) &
|
||||
+ int2_grad1_u12_bimo_t(ipoint,2,i,j) * int2_grad1_u12_bimo_t(ipoint,2,j,i) &
|
||||
+ int2_grad1_u12_bimo_t(ipoint,3,i,j) * int2_grad1_u12_bimo_t(ipoint,3,j,i) )
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
do i = elec_beta_num+1, elec_alpha_num
|
||||
do j = elec_beta_num+1, elec_alpha_num
|
||||
do ipoint = 1, n_points_final_grid
|
||||
|
||||
loc_2 = 0.5d0 * mos_r_in_r_array_transp(ipoint,b)
|
||||
|
||||
tmp_4(ipoint,1,b) += loc_2 * ( int2_grad1_u12_bimo_t(ipoint,1,i,j) * int2_grad1_u12_bimo_t(ipoint,1,j,i) &
|
||||
+ int2_grad1_u12_bimo_t(ipoint,2,i,j) * int2_grad1_u12_bimo_t(ipoint,2,j,i) &
|
||||
+ int2_grad1_u12_bimo_t(ipoint,3,i,j) * int2_grad1_u12_bimo_t(ipoint,3,j,i) )
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END DO
|
||||
!$OMP END PARALLEL
|
||||
|
||||
! ---
|
||||
|
||||
call dgemm( 'T', 'N', mo_num, mo_num, 2*n_points_final_grid, 1.d0 &
|
||||
, tmp_3(1,1,1), 2*n_points_final_grid &
|
||||
, tmp_4(1,1,1), 2*n_points_final_grid &
|
||||
, 1.d0, fock_3e_uhf_mo_b_os(1,1), mo_num)
|
||||
|
||||
deallocate(tmp_3, tmp_4)
|
||||
|
||||
|
||||
|
||||
|
||||
! ---
|
||||
|
||||
fock_3e_uhf_mo_a_os = fock_3e_uhf_mo_b_os
|
||||
|
||||
allocate(tmp_1(n_points_final_grid,1))
|
||||
|
||||
do ipoint = 1, n_points_final_grid
|
||||
tmp_1(ipoint,1) = Obarkappa(ipoint) + 2.d0 * Okappa(ipoint)
|
||||
enddo
|
||||
|
||||
allocate(tmp_2(n_points_final_grid,1,mo_num,mo_num))
|
||||
|
||||
!$OMP PARALLEL &
|
||||
!$OMP DEFAULT (NONE) &
|
||||
!$OMP PRIVATE (ipoint, a, b, i) &
|
||||
!$OMP SHARED (n_points_final_grid, mo_num, elec_beta_num, elec_alpha_num, &
|
||||
!$OMP final_weight_at_r_vector, int2_grad1_u12_bimo_t, &
|
||||
!$OMP tmp_2)
|
||||
!$OMP DO COLLAPSE(2)
|
||||
do a = 1, mo_num
|
||||
do b = 1, mo_num
|
||||
|
||||
tmp_2(:,1,b,a) = 0.d0
|
||||
do i = elec_beta_num+1, elec_alpha_num
|
||||
do ipoint = 1, n_points_final_grid
|
||||
tmp_2(ipoint,1,b,a) += final_weight_at_r_vector(ipoint) * ( int2_grad1_u12_bimo_t(ipoint,1,b,i) * int2_grad1_u12_bimo_t(ipoint,1,i,a) &
|
||||
+ int2_grad1_u12_bimo_t(ipoint,2,b,i) * int2_grad1_u12_bimo_t(ipoint,2,i,a) &
|
||||
+ int2_grad1_u12_bimo_t(ipoint,3,b,i) * int2_grad1_u12_bimo_t(ipoint,3,i,a) )
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END DO
|
||||
!$OMP END PARALLEL
|
||||
|
||||
call dgemv( 'T', n_points_final_grid, mo_num*mo_num, 1.d0 &
|
||||
, tmp_2(1,1,1,1), size(tmp_2, 1) * size(tmp_2, 2) &
|
||||
, tmp_1(1,1), 1 &
|
||||
, 1.d0, fock_3e_uhf_mo_a_os(1,1), 1)
|
||||
|
||||
deallocate(tmp_1, tmp_2)
|
||||
|
||||
! ---
|
||||
|
||||
allocate(tmp_3(n_points_final_grid,8,mo_num), tmp_4(n_points_final_grid,8,mo_num))
|
||||
|
||||
!$OMP PARALLEL &
|
||||
!$OMP DEFAULT (NONE) &
|
||||
!$OMP PRIVATE (ipoint, b) &
|
||||
!$OMP SHARED (n_points_final_grid, mo_num, &
|
||||
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
|
||||
!$OMP final_weight_at_r_vector, Jkappa, Jbarkappa, tmp_3, tmp_4)
|
||||
!$OMP DO
|
||||
do b = 1, mo_num
|
||||
tmp_3(:,:,b) = 0.d0
|
||||
tmp_4(:,:,b) = 0.d0
|
||||
do ipoint = 1, n_points_final_grid
|
||||
|
||||
tmp_3(ipoint,1,b) = final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,b)
|
||||
|
||||
tmp_4(ipoint,8,b) = mos_r_in_r_array_transp(ipoint,b)
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END DO
|
||||
!$OMP END PARALLEL
|
||||
|
||||
!$OMP PARALLEL &
|
||||
!$OMP DEFAULT (NONE) &
|
||||
!$OMP PRIVATE (ipoint, b, i, loc_1, loc_2, loc_3, loc_4) &
|
||||
!$OMP SHARED (n_points_final_grid, mo_num, elec_beta_num, elec_alpha_num, &
|
||||
!$OMP final_weight_at_r_vector, int2_grad1_u12_bimo_t, &
|
||||
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
|
||||
!$OMP Jkappa, Jbarkappa, tmp_3, tmp_4)
|
||||
!$OMP DO
|
||||
do b = 1, mo_num
|
||||
do i = 1, elec_beta_num
|
||||
do ipoint = 1, n_points_final_grid
|
||||
|
||||
loc_1 = final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,i)
|
||||
loc_2 = mos_r_in_r_array_transp(ipoint,i)
|
||||
|
||||
tmp_3(ipoint,2,b) -= loc_1 * int2_grad1_u12_bimo_t(ipoint,1,b,i)
|
||||
tmp_3(ipoint,3,b) -= loc_1 * int2_grad1_u12_bimo_t(ipoint,2,b,i)
|
||||
tmp_3(ipoint,4,b) -= loc_1 * int2_grad1_u12_bimo_t(ipoint,3,b,i)
|
||||
|
||||
tmp_4(ipoint,5,b) += loc_2 * int2_grad1_u12_bimo_t(ipoint,1,i,b)
|
||||
tmp_4(ipoint,6,b) += loc_2 * int2_grad1_u12_bimo_t(ipoint,2,i,b)
|
||||
tmp_4(ipoint,7,b) += loc_2 * int2_grad1_u12_bimo_t(ipoint,3,i,b)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
do i = elec_beta_num+1, elec_alpha_num
|
||||
do ipoint = 1, n_points_final_grid
|
||||
|
||||
loc_1 = final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,i)
|
||||
loc_3 = 2.d0 * loc_1
|
||||
loc_2 = mos_r_in_r_array_transp(ipoint,i)
|
||||
loc_4 = 2.d0 * loc_2
|
||||
|
||||
tmp_3(ipoint,5,b) -= loc_1 * int2_grad1_u12_bimo_t(ipoint,1,b,i)
|
||||
tmp_3(ipoint,6,b) -= loc_1 * int2_grad1_u12_bimo_t(ipoint,2,b,i)
|
||||
tmp_3(ipoint,7,b) -= loc_1 * int2_grad1_u12_bimo_t(ipoint,3,b,i)
|
||||
|
||||
tmp_3(ipoint,8,b) += loc_3 * ( (Jkappa(ipoint,1) + 0.5d0 * Jbarkappa(ipoint,1)) * int2_grad1_u12_bimo_t(ipoint,1,b,i) &
|
||||
+ (Jkappa(ipoint,2) + 0.5d0 * Jbarkappa(ipoint,2)) * int2_grad1_u12_bimo_t(ipoint,2,b,i) &
|
||||
+ (Jkappa(ipoint,3) + 0.5d0 * Jbarkappa(ipoint,3)) * int2_grad1_u12_bimo_t(ipoint,3,b,i) )
|
||||
|
||||
tmp_4(ipoint,1,b) += loc_4 * ( (Jkappa(ipoint,1) + 0.5d0 * Jbarkappa(ipoint,1)) * int2_grad1_u12_bimo_t(ipoint,1,i,b) &
|
||||
+ (Jkappa(ipoint,2) + 0.5d0 * Jbarkappa(ipoint,2)) * int2_grad1_u12_bimo_t(ipoint,2,i,b) &
|
||||
+ (Jkappa(ipoint,3) + 0.5d0 * Jbarkappa(ipoint,3)) * int2_grad1_u12_bimo_t(ipoint,3,i,b) )
|
||||
|
||||
tmp_4(ipoint,2,b) += loc_2 * int2_grad1_u12_bimo_t(ipoint,1,i,b)
|
||||
tmp_4(ipoint,3,b) += loc_2 * int2_grad1_u12_bimo_t(ipoint,2,i,b)
|
||||
tmp_4(ipoint,4,b) += loc_2 * int2_grad1_u12_bimo_t(ipoint,3,i,b)
|
||||
|
||||
tmp_4(ipoint,5,b) += loc_2 * int2_grad1_u12_bimo_t(ipoint,1,i,b)
|
||||
tmp_4(ipoint,6,b) += loc_2 * int2_grad1_u12_bimo_t(ipoint,2,i,b)
|
||||
tmp_4(ipoint,7,b) += loc_2 * int2_grad1_u12_bimo_t(ipoint,3,i,b)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END DO
|
||||
!$OMP END PARALLEL
|
||||
|
||||
!$OMP PARALLEL &
|
||||
!$OMP DEFAULT (NONE) &
|
||||
!$OMP PRIVATE (ipoint, b, i, j, loc_1, loc_2, loc_3) &
|
||||
!$OMP SHARED (n_points_final_grid, mo_num, elec_beta_num, elec_alpha_num, &
|
||||
!$OMP final_weight_at_r_vector, int2_grad1_u12_bimo_t, &
|
||||
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
|
||||
!$OMP tmp_3, tmp_4)
|
||||
!$OMP DO
|
||||
do b = 1, mo_num
|
||||
|
||||
do i = 1, elec_beta_num
|
||||
do j = elec_beta_num+1, elec_alpha_num
|
||||
do ipoint = 1, n_points_final_grid
|
||||
|
||||
loc_1 = final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,j)
|
||||
loc_2 = mos_r_in_r_array_transp(ipoint,b)
|
||||
loc_3 = mos_r_in_r_array_transp(ipoint,i)
|
||||
|
||||
tmp_3(ipoint,8,b) -= loc_1 * ( int2_grad1_u12_bimo_t(ipoint,1,b,i) * int2_grad1_u12_bimo_t(ipoint,1,i,j) &
|
||||
+ int2_grad1_u12_bimo_t(ipoint,2,b,i) * int2_grad1_u12_bimo_t(ipoint,2,i,j) &
|
||||
+ int2_grad1_u12_bimo_t(ipoint,3,b,i) * int2_grad1_u12_bimo_t(ipoint,3,i,j) )
|
||||
|
||||
tmp_4(ipoint,1,b) -= loc_3 * ( int2_grad1_u12_bimo_t(ipoint,1,i,j) * int2_grad1_u12_bimo_t(ipoint,1,j,b) &
|
||||
+ int2_grad1_u12_bimo_t(ipoint,2,i,j) * int2_grad1_u12_bimo_t(ipoint,2,j,b) &
|
||||
+ int2_grad1_u12_bimo_t(ipoint,3,i,j) * int2_grad1_u12_bimo_t(ipoint,3,j,b) )
|
||||
|
||||
loc_1 = final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,i)
|
||||
loc_3 = mos_r_in_r_array_transp(ipoint,j)
|
||||
|
||||
tmp_3(ipoint,8,b) -= loc_1 * ( int2_grad1_u12_bimo_t(ipoint,1,b,j) * int2_grad1_u12_bimo_t(ipoint,1,j,i) &
|
||||
+ int2_grad1_u12_bimo_t(ipoint,2,b,j) * int2_grad1_u12_bimo_t(ipoint,2,j,i) &
|
||||
+ int2_grad1_u12_bimo_t(ipoint,3,b,j) * int2_grad1_u12_bimo_t(ipoint,3,j,i) )
|
||||
|
||||
tmp_4(ipoint,1,b) -= loc_3 * ( int2_grad1_u12_bimo_t(ipoint,1,j,i) * int2_grad1_u12_bimo_t(ipoint,1,i,b) &
|
||||
+ int2_grad1_u12_bimo_t(ipoint,2,j,i) * int2_grad1_u12_bimo_t(ipoint,2,i,b) &
|
||||
+ int2_grad1_u12_bimo_t(ipoint,3,j,i) * int2_grad1_u12_bimo_t(ipoint,3,i,b) )
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
do i = elec_beta_num+1, elec_alpha_num
|
||||
do j = elec_beta_num+1, elec_alpha_num
|
||||
do ipoint = 1, n_points_final_grid
|
||||
|
||||
loc_1 = final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,j)
|
||||
loc_2 = 0.5d0 * mos_r_in_r_array_transp(ipoint,b)
|
||||
loc_3 = mos_r_in_r_array_transp(ipoint,i)
|
||||
|
||||
tmp_3(ipoint,8,b) -= loc_1 * ( int2_grad1_u12_bimo_t(ipoint,1,b,i) * int2_grad1_u12_bimo_t(ipoint,1,i,j) &
|
||||
+ int2_grad1_u12_bimo_t(ipoint,2,b,i) * int2_grad1_u12_bimo_t(ipoint,2,i,j) &
|
||||
+ int2_grad1_u12_bimo_t(ipoint,3,b,i) * int2_grad1_u12_bimo_t(ipoint,3,i,j) )
|
||||
|
||||
tmp_4(ipoint,1,b) -= loc_3 * ( int2_grad1_u12_bimo_t(ipoint,1,i,j) * int2_grad1_u12_bimo_t(ipoint,1,j,b) &
|
||||
+ int2_grad1_u12_bimo_t(ipoint,2,i,j) * int2_grad1_u12_bimo_t(ipoint,2,j,b) &
|
||||
+ int2_grad1_u12_bimo_t(ipoint,3,i,j) * int2_grad1_u12_bimo_t(ipoint,3,j,b) )
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END DO
|
||||
!$OMP END PARALLEL
|
||||
|
||||
! ---
|
||||
|
||||
call dgemm( 'T', 'N', mo_num, mo_num, 8*n_points_final_grid, 1.d0 &
|
||||
, tmp_3(1,1,1), 8*n_points_final_grid &
|
||||
, tmp_4(1,1,1), 8*n_points_final_grid &
|
||||
, 1.d0, fock_3e_uhf_mo_a_os(1,1), mo_num)
|
||||
|
||||
deallocate(tmp_3, tmp_4)
|
||||
deallocate(Jkappa, Okappa)
|
||||
|
||||
!call wall_time(tf)
|
||||
!print *, ' Wall time for fock_3e_uhf_mo_a_os and fock_3e_uhf_mo_b_os =', tf - ti
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
! ---
|
||||
|
||||
|
|
@ -1,77 +0,0 @@
|
|||
|
||||
! ---
|
||||
|
||||
BEGIN_PROVIDER [double precision, fock_3e_uhf_mo_a, (mo_num, mo_num)]
|
||||
|
||||
BEGIN_DOC
|
||||
!
|
||||
! Fock matrix alpha from three-electron terms
|
||||
!
|
||||
! WARNING :: non hermitian if bi-ortho MOS used
|
||||
!
|
||||
END_DOC
|
||||
|
||||
implicit none
|
||||
double precision :: ti, tf
|
||||
|
||||
PROVIDE mo_l_coef mo_r_coef
|
||||
|
||||
!print *, ' Providing fock_3e_uhf_mo_a ...'
|
||||
!call wall_time(ti)
|
||||
|
||||
! CLOSED-SHELL PART
|
||||
PROVIDE fock_3e_uhf_mo_cs
|
||||
fock_3e_uhf_mo_a = fock_3e_uhf_mo_cs
|
||||
|
||||
if(elec_alpha_num .ne. elec_beta_num) then
|
||||
|
||||
! OPEN-SHELL PART
|
||||
PROVIDE fock_3e_uhf_mo_a_os
|
||||
|
||||
fock_3e_uhf_mo_a += fock_3e_uhf_mo_a_os
|
||||
endif
|
||||
|
||||
!call wall_time(tf)
|
||||
!print *, ' Wall time for fock_3e_uhf_mo_a (min) =', (tf - ti)/60.d0
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
! ---
|
||||
|
||||
BEGIN_PROVIDER [double precision, fock_3e_uhf_mo_b, (mo_num, mo_num)]
|
||||
|
||||
BEGIN_DOC
|
||||
!
|
||||
! Fock matrix beta from three-electron terms
|
||||
!
|
||||
! WARNING :: non hermitian if bi-ortho MOS used
|
||||
!
|
||||
END_DOC
|
||||
|
||||
implicit none
|
||||
double precision :: ti, tf
|
||||
|
||||
PROVIDE mo_l_coef mo_r_coef
|
||||
|
||||
!print *, ' Providing and fock_3e_uhf_mo_b ...'
|
||||
!call wall_time(ti)
|
||||
|
||||
! CLOSED-SHELL PART
|
||||
PROVIDE fock_3e_uhf_mo_cs
|
||||
fock_3e_uhf_mo_b = fock_3e_uhf_mo_cs
|
||||
|
||||
if(elec_alpha_num .ne. elec_beta_num) then
|
||||
|
||||
! OPEN-SHELL PART
|
||||
PROVIDE fock_3e_uhf_mo_b_os
|
||||
|
||||
fock_3e_uhf_mo_b += fock_3e_uhf_mo_b_os
|
||||
endif
|
||||
|
||||
!call wall_time(tf)
|
||||
!print *, ' Wall time for fock_3e_uhf_mo_b =', tf - ti
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
! ---
|
||||
|
||||
|
|
@ -1,490 +0,0 @@
|
|||
|
||||
! ---
|
||||
|
||||
BEGIN_PROVIDER [double precision, fock_3e_uhf_mo_cs_old, (mo_num, mo_num)]
|
||||
|
||||
implicit none
|
||||
integer :: a, b, i, j
|
||||
double precision :: I_bij_aij, I_bij_ija, I_bij_jai, I_bij_aji, I_bij_iaj, I_bij_jia
|
||||
double precision :: ti, tf
|
||||
double precision, allocatable :: tmp(:,:)
|
||||
|
||||
PROVIDE mo_l_coef mo_r_coef
|
||||
call give_integrals_3_body_bi_ort(1, 1, 1, 1, 1, 1, I_bij_aij)
|
||||
|
||||
!print *, ' PROVIDING fock_3e_uhf_mo_cs_old ...'
|
||||
!call wall_time(ti)
|
||||
|
||||
fock_3e_uhf_mo_cs_old = 0.d0
|
||||
|
||||
!$OMP PARALLEL DEFAULT (NONE) &
|
||||
!$OMP PRIVATE (a, b, i, j, I_bij_aij, I_bij_ija, I_bij_jai, I_bij_aji, I_bij_iaj, I_bij_jia, tmp) &
|
||||
!$OMP SHARED (mo_num, elec_beta_num, fock_3e_uhf_mo_cs_old)
|
||||
|
||||
allocate(tmp(mo_num,mo_num))
|
||||
tmp = 0.d0
|
||||
|
||||
!$OMP DO
|
||||
do a = 1, mo_num
|
||||
do b = 1, mo_num
|
||||
|
||||
do j = 1, elec_beta_num
|
||||
do i = 1, elec_beta_num
|
||||
|
||||
call give_integrals_3_body_bi_ort(b, i, j, a, i, j, I_bij_aij)
|
||||
call give_integrals_3_body_bi_ort(b, i, j, i, j, a, I_bij_ija)
|
||||
call give_integrals_3_body_bi_ort(b, i, j, j, a, i, I_bij_jai)
|
||||
call give_integrals_3_body_bi_ort(b, i, j, a, j, i, I_bij_aji)
|
||||
call give_integrals_3_body_bi_ort(b, i, j, i, a, j, I_bij_iaj)
|
||||
call give_integrals_3_body_bi_ort(b, i, j, j, i, a, I_bij_jia)
|
||||
|
||||
tmp(b,a) -= 0.5d0 * ( 4.d0 * I_bij_aij &
|
||||
+ I_bij_ija &
|
||||
+ I_bij_jai &
|
||||
- 2.d0 * I_bij_aji &
|
||||
- 2.d0 * I_bij_iaj &
|
||||
- 2.d0 * I_bij_jia )
|
||||
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END DO NOWAIT
|
||||
|
||||
!$OMP CRITICAL
|
||||
do a = 1, mo_num
|
||||
do b = 1, mo_num
|
||||
fock_3e_uhf_mo_cs_old(b,a) += tmp(b,a)
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END CRITICAL
|
||||
|
||||
deallocate(tmp)
|
||||
!$OMP END PARALLEL
|
||||
|
||||
!call wall_time(tf)
|
||||
!print *, ' total Wall time for fock_3e_uhf_mo_cs_old =', tf - ti
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
! ---
|
||||
|
||||
BEGIN_PROVIDER [double precision, fock_3e_uhf_mo_a_old, (mo_num, mo_num)]
|
||||
|
||||
BEGIN_DOC
|
||||
!
|
||||
! ALPHA part of the Fock matrix from three-electron terms
|
||||
!
|
||||
! WARNING :: non hermitian if bi-ortho MOS used
|
||||
!
|
||||
END_DOC
|
||||
|
||||
implicit none
|
||||
integer :: a, b, i, j, o
|
||||
double precision :: I_bij_aij, I_bij_ija, I_bij_jai, I_bij_aji, I_bij_iaj, I_bij_jia
|
||||
double precision :: ti, tf
|
||||
double precision, allocatable :: tmp(:,:)
|
||||
|
||||
PROVIDE mo_l_coef mo_r_coef
|
||||
PROVIDE fock_3e_uhf_mo_cs
|
||||
|
||||
!print *, ' Providing fock_3e_uhf_mo_a_old ...'
|
||||
!call wall_time(ti)
|
||||
|
||||
o = elec_beta_num + 1
|
||||
call give_integrals_3_body_bi_ort(1, 1, 1, 1, 1, 1, I_bij_aij)
|
||||
|
||||
PROVIDE fock_3e_uhf_mo_cs_old
|
||||
fock_3e_uhf_mo_a_old = fock_3e_uhf_mo_cs_old
|
||||
|
||||
!$OMP PARALLEL DEFAULT (NONE) &
|
||||
!$OMP PRIVATE (a, b, i, j, I_bij_aij, I_bij_ija, I_bij_jai, I_bij_aji, I_bij_iaj, I_bij_jia, tmp) &
|
||||
!$OMP SHARED (mo_num, o, elec_alpha_num, elec_beta_num, fock_3e_uhf_mo_a_old)
|
||||
|
||||
allocate(tmp(mo_num,mo_num))
|
||||
tmp = 0.d0
|
||||
|
||||
!$OMP DO
|
||||
do a = 1, mo_num
|
||||
do b = 1, mo_num
|
||||
|
||||
! ---
|
||||
|
||||
do j = o, elec_alpha_num
|
||||
do i = 1, elec_beta_num
|
||||
|
||||
call give_integrals_3_body_bi_ort(b, i, j, a, i, j, I_bij_aij)
|
||||
call give_integrals_3_body_bi_ort(b, i, j, i, j, a, I_bij_ija)
|
||||
call give_integrals_3_body_bi_ort(b, i, j, j, a, i, I_bij_jai)
|
||||
call give_integrals_3_body_bi_ort(b, i, j, a, j, i, I_bij_aji)
|
||||
call give_integrals_3_body_bi_ort(b, i, j, i, a, j, I_bij_iaj)
|
||||
call give_integrals_3_body_bi_ort(b, i, j, j, i, a, I_bij_jia)
|
||||
|
||||
tmp(b,a) -= 0.5d0 * ( 2.d0 * I_bij_aij &
|
||||
+ I_bij_ija &
|
||||
+ I_bij_jai &
|
||||
- I_bij_aji &
|
||||
- I_bij_iaj &
|
||||
- 2.d0 * I_bij_jia )
|
||||
|
||||
enddo
|
||||
enddo
|
||||
|
||||
! ---
|
||||
|
||||
do j = 1, elec_beta_num
|
||||
do i = o, elec_alpha_num
|
||||
|
||||
call give_integrals_3_body_bi_ort(b, i, j, a, i, j, I_bij_aij)
|
||||
call give_integrals_3_body_bi_ort(b, i, j, i, j, a, I_bij_ija)
|
||||
call give_integrals_3_body_bi_ort(b, i, j, j, a, i, I_bij_jai)
|
||||
call give_integrals_3_body_bi_ort(b, i, j, a, j, i, I_bij_aji)
|
||||
call give_integrals_3_body_bi_ort(b, i, j, i, a, j, I_bij_iaj)
|
||||
call give_integrals_3_body_bi_ort(b, i, j, j, i, a, I_bij_jia)
|
||||
|
||||
tmp(b,a) -= 0.5d0 * ( 2.d0 * I_bij_aij &
|
||||
+ I_bij_ija &
|
||||
+ I_bij_jai &
|
||||
- I_bij_aji &
|
||||
- 2.d0 * I_bij_iaj &
|
||||
- I_bij_jia )
|
||||
|
||||
enddo
|
||||
enddo
|
||||
|
||||
! ---
|
||||
|
||||
do j = o, elec_alpha_num
|
||||
do i = o, elec_alpha_num
|
||||
|
||||
call give_integrals_3_body_bi_ort(b, i, j, a, i, j, I_bij_aij)
|
||||
call give_integrals_3_body_bi_ort(b, i, j, i, j, a, I_bij_ija)
|
||||
call give_integrals_3_body_bi_ort(b, i, j, j, a, i, I_bij_jai)
|
||||
call give_integrals_3_body_bi_ort(b, i, j, a, j, i, I_bij_aji)
|
||||
call give_integrals_3_body_bi_ort(b, i, j, i, a, j, I_bij_iaj)
|
||||
call give_integrals_3_body_bi_ort(b, i, j, j, i, a, I_bij_jia)
|
||||
|
||||
tmp(b,a) -= 0.5d0 * ( I_bij_aij &
|
||||
+ I_bij_ija &
|
||||
+ I_bij_jai &
|
||||
- I_bij_aji &
|
||||
- I_bij_iaj &
|
||||
- I_bij_jia )
|
||||
|
||||
enddo
|
||||
enddo
|
||||
|
||||
! ---
|
||||
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END DO NOWAIT
|
||||
|
||||
!$OMP CRITICAL
|
||||
do a = 1, mo_num
|
||||
do b = 1, mo_num
|
||||
fock_3e_uhf_mo_a_old(b,a) += tmp(b,a)
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END CRITICAL
|
||||
|
||||
deallocate(tmp)
|
||||
!$OMP END PARALLEL
|
||||
|
||||
!call wall_time(tf)
|
||||
!print *, ' Wall time for fock_3e_uhf_mo_a_old =', tf - ti
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
! ---
|
||||
|
||||
BEGIN_PROVIDER [double precision, fock_3e_uhf_mo_b_old, (mo_num, mo_num)]
|
||||
|
||||
BEGIN_DOC
|
||||
!
|
||||
! BETA part of the Fock matrix from three-electron terms
|
||||
!
|
||||
! WARNING :: non hermitian if bi-ortho MOS used
|
||||
!
|
||||
END_DOC
|
||||
|
||||
implicit none
|
||||
integer :: a, b, i, j, o
|
||||
double precision :: I_bij_aij, I_bij_ija, I_bij_jai, I_bij_aji, I_bij_iaj, I_bij_jia
|
||||
double precision :: ti, tf
|
||||
double precision, allocatable :: tmp(:,:)
|
||||
|
||||
PROVIDE mo_l_coef mo_r_coef
|
||||
|
||||
!print *, ' PROVIDING fock_3e_uhf_mo_b_old ...'
|
||||
!call wall_time(ti)
|
||||
|
||||
o = elec_beta_num + 1
|
||||
call give_integrals_3_body_bi_ort(1, 1, 1, 1, 1, 1, I_bij_aij)
|
||||
|
||||
PROVIDE fock_3e_uhf_mo_cs_old
|
||||
fock_3e_uhf_mo_b_old = fock_3e_uhf_mo_cs_old
|
||||
|
||||
!$OMP PARALLEL DEFAULT (NONE) &
|
||||
!$OMP PRIVATE (a, b, i, j, I_bij_aij, I_bij_ija, I_bij_jai, I_bij_aji, I_bij_iaj, I_bij_jia, tmp) &
|
||||
!$OMP SHARED (mo_num, o, elec_alpha_num, elec_beta_num, fock_3e_uhf_mo_b_old)
|
||||
|
||||
allocate(tmp(mo_num,mo_num))
|
||||
tmp = 0.d0
|
||||
|
||||
!$OMP DO
|
||||
do a = 1, mo_num
|
||||
do b = 1, mo_num
|
||||
|
||||
! ---
|
||||
|
||||
do j = o, elec_alpha_num
|
||||
do i = 1, elec_beta_num
|
||||
|
||||
call give_integrals_3_body_bi_ort(b, i, j, a, i, j, I_bij_aij)
|
||||
call give_integrals_3_body_bi_ort(b, i, j, i, j, a, I_bij_ija)
|
||||
call give_integrals_3_body_bi_ort(b, i, j, j, a, i, I_bij_jai)
|
||||
call give_integrals_3_body_bi_ort(b, i, j, a, j, i, I_bij_aji)
|
||||
call give_integrals_3_body_bi_ort(b, i, j, i, a, j, I_bij_iaj)
|
||||
call give_integrals_3_body_bi_ort(b, i, j, j, i, a, I_bij_jia)
|
||||
|
||||
tmp(b,a) -= 0.5d0 * ( 2.d0 * I_bij_aij &
|
||||
- I_bij_aji &
|
||||
- I_bij_iaj )
|
||||
|
||||
enddo
|
||||
enddo
|
||||
|
||||
! ---
|
||||
|
||||
do j = 1, elec_beta_num
|
||||
do i = o, elec_alpha_num
|
||||
|
||||
call give_integrals_3_body_bi_ort(b, i, j, a, i, j, I_bij_aij)
|
||||
call give_integrals_3_body_bi_ort(b, i, j, i, j, a, I_bij_ija)
|
||||
call give_integrals_3_body_bi_ort(b, i, j, j, a, i, I_bij_jai)
|
||||
call give_integrals_3_body_bi_ort(b, i, j, a, j, i, I_bij_aji)
|
||||
call give_integrals_3_body_bi_ort(b, i, j, i, a, j, I_bij_iaj)
|
||||
call give_integrals_3_body_bi_ort(b, i, j, j, i, a, I_bij_jia)
|
||||
|
||||
tmp(b,a) -= 0.5d0 * ( 2.d0 * I_bij_aij &
|
||||
- I_bij_aji &
|
||||
- I_bij_jia )
|
||||
|
||||
enddo
|
||||
enddo
|
||||
|
||||
! ---
|
||||
|
||||
do j = o, elec_alpha_num
|
||||
do i = o, elec_alpha_num
|
||||
|
||||
call give_integrals_3_body_bi_ort(b, i, j, a, i, j, I_bij_aij)
|
||||
call give_integrals_3_body_bi_ort(b, i, j, i, j, a, I_bij_ija)
|
||||
call give_integrals_3_body_bi_ort(b, i, j, j, a, i, I_bij_jai)
|
||||
call give_integrals_3_body_bi_ort(b, i, j, a, j, i, I_bij_aji)
|
||||
call give_integrals_3_body_bi_ort(b, i, j, i, a, j, I_bij_iaj)
|
||||
call give_integrals_3_body_bi_ort(b, i, j, j, i, a, I_bij_jia)
|
||||
|
||||
tmp(b,a) -= 0.5d0 * ( I_bij_aij &
|
||||
- I_bij_aji )
|
||||
|
||||
enddo
|
||||
enddo
|
||||
|
||||
! ---
|
||||
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END DO NOWAIT
|
||||
|
||||
!$OMP CRITICAL
|
||||
do a = 1, mo_num
|
||||
do b = 1, mo_num
|
||||
fock_3e_uhf_mo_b_old(b,a) += tmp(b,a)
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END CRITICAL
|
||||
|
||||
deallocate(tmp)
|
||||
!$OMP END PARALLEL
|
||||
|
||||
!call wall_time(tf)
|
||||
!print *, ' total Wall time for fock_3e_uhf_mo_b_old =', tf - ti
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
! ---
|
||||
|
||||
BEGIN_PROVIDER [double precision, fock_3e_uhf_ao_a, (ao_num, ao_num)]
|
||||
|
||||
BEGIN_DOC
|
||||
!
|
||||
! Equations (B6) and (B7)
|
||||
!
|
||||
! g <--> gamma
|
||||
! d <--> delta
|
||||
! e <--> eta
|
||||
! k <--> kappa
|
||||
!
|
||||
END_DOC
|
||||
|
||||
implicit none
|
||||
integer :: g, d, e, k, mu, nu
|
||||
double precision :: dm_ge_a, dm_ge_b, dm_ge
|
||||
double precision :: dm_dk_a, dm_dk_b, dm_dk
|
||||
double precision :: i_mugd_nuek, i_mugd_eknu, i_mugd_knue, i_mugd_nuke, i_mugd_enuk, i_mugd_kenu
|
||||
double precision :: ti, tf
|
||||
double precision, allocatable :: f_tmp(:,:)
|
||||
|
||||
!print *, ' PROVIDING fock_3e_uhf_ao_a ...'
|
||||
!call wall_time(ti)
|
||||
|
||||
fock_3e_uhf_ao_a = 0.d0
|
||||
|
||||
!$OMP PARALLEL DEFAULT (NONE) &
|
||||
!$OMP PRIVATE (g, e, d, k, mu, nu, dm_ge_a, dm_ge_b, dm_ge, dm_dk_a, dm_dk_b, dm_dk, f_tmp, &
|
||||
!$OMP i_mugd_nuek, i_mugd_eknu, i_mugd_knue, i_mugd_nuke, i_mugd_enuk, i_mugd_kenu) &
|
||||
!$OMP SHARED (ao_num, TCSCF_bi_ort_dm_ao_alpha, TCSCF_bi_ort_dm_ao_beta, fock_3e_uhf_ao_a)
|
||||
|
||||
allocate(f_tmp(ao_num,ao_num))
|
||||
f_tmp = 0.d0
|
||||
|
||||
!$OMP DO
|
||||
do g = 1, ao_num
|
||||
do e = 1, ao_num
|
||||
dm_ge_a = TCSCF_bi_ort_dm_ao_alpha(g,e)
|
||||
dm_ge_b = TCSCF_bi_ort_dm_ao_beta (g,e)
|
||||
dm_ge = dm_ge_a + dm_ge_b
|
||||
do d = 1, ao_num
|
||||
do k = 1, ao_num
|
||||
dm_dk_a = TCSCF_bi_ort_dm_ao_alpha(d,k)
|
||||
dm_dk_b = TCSCF_bi_ort_dm_ao_beta (d,k)
|
||||
dm_dk = dm_dk_a + dm_dk_b
|
||||
do mu = 1, ao_num
|
||||
do nu = 1, ao_num
|
||||
call give_integrals_3_body_bi_ort_ao(mu, g, d, nu, e, k, i_mugd_nuek)
|
||||
call give_integrals_3_body_bi_ort_ao(mu, g, d, e, k, nu, i_mugd_eknu)
|
||||
call give_integrals_3_body_bi_ort_ao(mu, g, d, k, nu, e, i_mugd_knue)
|
||||
call give_integrals_3_body_bi_ort_ao(mu, g, d, nu, k, e, i_mugd_nuke)
|
||||
call give_integrals_3_body_bi_ort_ao(mu, g, d, e, nu, k, i_mugd_enuk)
|
||||
call give_integrals_3_body_bi_ort_ao(mu, g, d, k, e, nu, i_mugd_kenu)
|
||||
f_tmp(mu,nu) -= 0.5d0 * ( dm_ge * dm_dk * i_mugd_nuek &
|
||||
+ dm_ge_a * dm_dk_a * i_mugd_eknu &
|
||||
+ dm_ge_a * dm_dk_a * i_mugd_knue &
|
||||
- dm_ge_a * dm_dk * i_mugd_enuk &
|
||||
- dm_ge * dm_dk_a * i_mugd_kenu &
|
||||
- dm_ge_a * dm_dk_a * i_mugd_nuke &
|
||||
- dm_ge_b * dm_dk_b * i_mugd_nuke )
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END DO NOWAIT
|
||||
|
||||
!$OMP CRITICAL
|
||||
do mu = 1, ao_num
|
||||
do nu = 1, ao_num
|
||||
fock_3e_uhf_ao_a(mu,nu) += f_tmp(mu,nu)
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END CRITICAL
|
||||
|
||||
deallocate(f_tmp)
|
||||
!$OMP END PARALLEL
|
||||
|
||||
!call wall_time(tf)
|
||||
!print *, ' total Wall time for fock_3e_uhf_ao_a =', tf - ti
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
! ---
|
||||
|
||||
BEGIN_PROVIDER [double precision, fock_3e_uhf_ao_b, (ao_num, ao_num)]
|
||||
|
||||
BEGIN_DOC
|
||||
!
|
||||
! Equations (B6) and (B7)
|
||||
!
|
||||
! g <--> gamma
|
||||
! d <--> delta
|
||||
! e <--> eta
|
||||
! k <--> kappa
|
||||
!
|
||||
END_DOC
|
||||
|
||||
implicit none
|
||||
integer :: g, d, e, k, mu, nu
|
||||
double precision :: dm_ge_a, dm_ge_b, dm_ge
|
||||
double precision :: dm_dk_a, dm_dk_b, dm_dk
|
||||
double precision :: i_mugd_nuek, i_mugd_eknu, i_mugd_knue, i_mugd_nuke, i_mugd_enuk, i_mugd_kenu
|
||||
double precision :: ti, tf
|
||||
double precision, allocatable :: f_tmp(:,:)
|
||||
|
||||
!print *, ' PROVIDING fock_3e_uhf_ao_b ...'
|
||||
!call wall_time(ti)
|
||||
|
||||
fock_3e_uhf_ao_b = 0.d0
|
||||
|
||||
!$OMP PARALLEL DEFAULT (NONE) &
|
||||
!$OMP PRIVATE (g, e, d, k, mu, nu, dm_ge_a, dm_ge_b, dm_ge, dm_dk_a, dm_dk_b, dm_dk, f_tmp, &
|
||||
!$OMP i_mugd_nuek, i_mugd_eknu, i_mugd_knue, i_mugd_nuke, i_mugd_enuk, i_mugd_kenu) &
|
||||
!$OMP SHARED (ao_num, TCSCF_bi_ort_dm_ao_alpha, TCSCF_bi_ort_dm_ao_beta, fock_3e_uhf_ao_b)
|
||||
|
||||
allocate(f_tmp(ao_num,ao_num))
|
||||
f_tmp = 0.d0
|
||||
|
||||
!$OMP DO
|
||||
do g = 1, ao_num
|
||||
do e = 1, ao_num
|
||||
dm_ge_a = TCSCF_bi_ort_dm_ao_alpha(g,e)
|
||||
dm_ge_b = TCSCF_bi_ort_dm_ao_beta (g,e)
|
||||
dm_ge = dm_ge_a + dm_ge_b
|
||||
do d = 1, ao_num
|
||||
do k = 1, ao_num
|
||||
dm_dk_a = TCSCF_bi_ort_dm_ao_alpha(d,k)
|
||||
dm_dk_b = TCSCF_bi_ort_dm_ao_beta (d,k)
|
||||
dm_dk = dm_dk_a + dm_dk_b
|
||||
do mu = 1, ao_num
|
||||
do nu = 1, ao_num
|
||||
call give_integrals_3_body_bi_ort_ao(mu, g, d, nu, e, k, i_mugd_nuek)
|
||||
call give_integrals_3_body_bi_ort_ao(mu, g, d, e, k, nu, i_mugd_eknu)
|
||||
call give_integrals_3_body_bi_ort_ao(mu, g, d, k, nu, e, i_mugd_knue)
|
||||
call give_integrals_3_body_bi_ort_ao(mu, g, d, nu, k, e, i_mugd_nuke)
|
||||
call give_integrals_3_body_bi_ort_ao(mu, g, d, e, nu, k, i_mugd_enuk)
|
||||
call give_integrals_3_body_bi_ort_ao(mu, g, d, k, e, nu, i_mugd_kenu)
|
||||
f_tmp(mu,nu) -= 0.5d0 * ( dm_ge * dm_dk * i_mugd_nuek &
|
||||
+ dm_ge_b * dm_dk_b * i_mugd_eknu &
|
||||
+ dm_ge_b * dm_dk_b * i_mugd_knue &
|
||||
- dm_ge_b * dm_dk * i_mugd_enuk &
|
||||
- dm_ge * dm_dk_b * i_mugd_kenu &
|
||||
- dm_ge_b * dm_dk_b * i_mugd_nuke &
|
||||
- dm_ge_a * dm_dk_a * i_mugd_nuke )
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END DO NOWAIT
|
||||
|
||||
!$OMP CRITICAL
|
||||
do mu = 1, ao_num
|
||||
do nu = 1, ao_num
|
||||
fock_3e_uhf_ao_b(mu,nu) += f_tmp(mu,nu)
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END CRITICAL
|
||||
|
||||
deallocate(f_tmp)
|
||||
!$OMP END PARALLEL
|
||||
|
||||
!call wall_time(tf)
|
||||
!print *, ' total Wall time for fock_3e_uhf_ao_b =', tf - ti
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
! ---
|
||||
|
||||
|
|
@ -1,107 +0,0 @@
|
|||
|
||||
! ---
|
||||
|
||||
BEGIN_PROVIDER [ double precision, good_hermit_tc_fock_mat, (mo_num, mo_num)]
|
||||
|
||||
BEGIN_DOC
|
||||
! good_hermit_tc_fock_mat = Hermitian Upper triangular Fock matrix
|
||||
!
|
||||
! The converged eigenvectors of such matrix yield to orthonormal vectors satisfying the left Brillouin theorem
|
||||
END_DOC
|
||||
implicit none
|
||||
integer :: i, j
|
||||
|
||||
good_hermit_tc_fock_mat = Fock_matrix_tc_mo_tot
|
||||
do j = 1, mo_num
|
||||
do i = 1, j-1
|
||||
good_hermit_tc_fock_mat(i,j) = Fock_matrix_tc_mo_tot(j,i)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ double precision, hermit_average_tc_fock_mat, (mo_num, mo_num)]
|
||||
|
||||
BEGIN_DOC
|
||||
! hermit_average_tc_fock_mat = (F + F^\dagger)/2
|
||||
END_DOC
|
||||
implicit none
|
||||
integer :: i, j
|
||||
|
||||
hermit_average_tc_fock_mat = Fock_matrix_tc_mo_tot
|
||||
do j = 1, mo_num
|
||||
do i = 1, mo_num
|
||||
hermit_average_tc_fock_mat(i,j) = 0.5d0 * (Fock_matrix_tc_mo_tot(j,i) + Fock_matrix_tc_mo_tot(i,j))
|
||||
enddo
|
||||
enddo
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
! ---
|
||||
BEGIN_PROVIDER [ double precision, grad_hermit]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! square of gradient of the energy
|
||||
END_DOC
|
||||
if(symmetric_fock_tc)then
|
||||
grad_hermit = grad_hermit_average_tc_fock_mat
|
||||
else
|
||||
grad_hermit = grad_good_hermit_tc_fock_mat
|
||||
endif
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ double precision, grad_good_hermit_tc_fock_mat]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! grad_good_hermit_tc_fock_mat = norm of gradients of the upper triangular TC fock
|
||||
END_DOC
|
||||
integer :: i, j
|
||||
grad_good_hermit_tc_fock_mat = 0.d0
|
||||
do i = 1, elec_alpha_num
|
||||
do j = elec_alpha_num+1, mo_num
|
||||
grad_good_hermit_tc_fock_mat += dabs(good_hermit_tc_fock_mat(i,j))
|
||||
enddo
|
||||
enddo
|
||||
END_PROVIDER
|
||||
|
||||
! ---
|
||||
|
||||
BEGIN_PROVIDER [ double precision, grad_hermit_average_tc_fock_mat]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! grad_hermit_average_tc_fock_mat = norm of gradients of the upper triangular TC fock
|
||||
END_DOC
|
||||
integer :: i, j
|
||||
grad_hermit_average_tc_fock_mat = 0.d0
|
||||
do i = 1, elec_alpha_num
|
||||
do j = elec_alpha_num+1, mo_num
|
||||
grad_hermit_average_tc_fock_mat += dabs(hermit_average_tc_fock_mat(i,j))
|
||||
enddo
|
||||
enddo
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
! ---
|
||||
|
||||
subroutine save_good_hermit_tc_eigvectors()
|
||||
|
||||
implicit none
|
||||
integer :: sign
|
||||
character*(64) :: label
|
||||
logical :: output
|
||||
|
||||
sign = 1
|
||||
label = "Canonical"
|
||||
output = .False.
|
||||
|
||||
if(symmetric_fock_tc)then
|
||||
call mo_as_eigvectors_of_mo_matrix(hermit_average_tc_fock_mat, mo_num, mo_num, label, sign, output)
|
||||
else
|
||||
call mo_as_eigvectors_of_mo_matrix(good_hermit_tc_fock_mat, mo_num, mo_num, label, sign, output)
|
||||
endif
|
||||
end subroutine save_good_hermit_tc_eigvectors
|
||||
|
||||
! ---
|
||||
|
||||
File diff suppressed because it is too large
Load Diff
|
|
@ -1,4 +1,6 @@
|
|||
|
||||
! ---
|
||||
|
||||
BEGIN_PROVIDER [ double precision, Fock_matrix_tc_mo_tot, (mo_num,mo_num) ]
|
||||
&BEGIN_PROVIDER [ double precision, Fock_matrix_tc_diag_mo_tot, (mo_num)]
|
||||
|
||||
|
|
@ -23,9 +25,6 @@
|
|||
integer :: i, j, n
|
||||
double precision :: t0, t1
|
||||
|
||||
!print*, ' Providing Fock_matrix_tc_mo_tot ...'
|
||||
!call wall_time(t0)
|
||||
|
||||
if(elec_alpha_num == elec_beta_num) then
|
||||
|
||||
PROVIDE Fock_matrix_tc_mo_alpha
|
||||
|
|
@ -133,7 +132,7 @@
|
|||
enddo
|
||||
endif
|
||||
|
||||
if(no_oa_or_av_opt)then
|
||||
if(no_oa_or_av_opt) then
|
||||
do i = 1, n_act_orb
|
||||
iorb = list_act(i)
|
||||
do j = 1, n_inact_orb
|
||||
|
|
@ -154,12 +153,25 @@
|
|||
enddo
|
||||
endif
|
||||
|
||||
if(.not.bi_ortho .and. three_body_h_tc)then
|
||||
Fock_matrix_tc_mo_tot += fock_3_mat
|
||||
endif
|
||||
if(tc_Brillouin_Right) then
|
||||
|
||||
!call wall_time(t1)
|
||||
!print*, ' Wall time for Fock_matrix_tc_mo_tot =', t1-t0
|
||||
double precision, allocatable :: tmp(:,:)
|
||||
allocate(tmp(mo_num,mo_num))
|
||||
|
||||
tmp = Fock_matrix_tc_mo_tot
|
||||
do j = 1, mo_num
|
||||
do i = 1, j-1
|
||||
tmp(i,j) = Fock_matrix_tc_mo_tot(j,i)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
Fock_matrix_tc_mo_tot = tmp
|
||||
deallocate(tmp)
|
||||
|
||||
endif
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
! ---
|
||||
|
||||
|
||||
|
|
|
|||
|
|
@ -1,771 +0,0 @@
|
|||
|
||||
! ---
|
||||
|
||||
BEGIN_PROVIDER [ double precision, fock_3_mat, (mo_num, mo_num)]
|
||||
|
||||
implicit none
|
||||
integer :: i,j
|
||||
double precision :: contrib
|
||||
|
||||
fock_3_mat = 0.d0
|
||||
if(.not.bi_ortho .and. three_body_h_tc) then
|
||||
|
||||
call give_fock_ia_three_e_total(1, 1, contrib)
|
||||
!! !$OMP PARALLEL &
|
||||
!! !$OMP DEFAULT (NONE) &
|
||||
!! !$OMP PRIVATE (i,j,m,integral) &
|
||||
!! !$OMP SHARED (mo_num,three_body_3_index)
|
||||
!! !$OMP DO SCHEDULE (guided) COLLAPSE(3)
|
||||
do i = 1, mo_num
|
||||
do j = 1, mo_num
|
||||
call give_fock_ia_three_e_total(j,i,contrib)
|
||||
fock_3_mat(j,i) = -contrib
|
||||
enddo
|
||||
enddo
|
||||
!else if(bi_ortho.and.three_body_h_tc) then
|
||||
!! !$OMP END DO
|
||||
!! !$OMP END PARALLEL
|
||||
!! do i = 1, mo_num
|
||||
!! do j = 1, i-1
|
||||
!! mat_three(j,i) = mat_three(i,j)
|
||||
!! enddo
|
||||
!! enddo
|
||||
endif
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
subroutine give_fock_ia_three_e_total(i,a,contrib)
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! contrib is the TOTAL (same spins / opposite spins) contribution from the three body term to the Fock operator
|
||||
!
|
||||
END_DOC
|
||||
integer, intent(in) :: i,a
|
||||
double precision, intent(out) :: contrib
|
||||
double precision :: int_1, int_2, int_3
|
||||
double precision :: mos_i, mos_a, w_ia
|
||||
double precision :: mos_ia, weight
|
||||
|
||||
integer :: mm, ipoint,k,l
|
||||
|
||||
int_1 = 0.d0
|
||||
int_2 = 0.d0
|
||||
int_3 = 0.d0
|
||||
do mm = 1, 3
|
||||
do ipoint = 1, n_points_final_grid
|
||||
weight = final_weight_at_r_vector(ipoint)
|
||||
mos_i = mos_in_r_array_transp(ipoint,i)
|
||||
mos_a = mos_in_r_array_transp(ipoint,a)
|
||||
mos_ia = mos_a * mos_i
|
||||
w_ia = x_W_ij_erf_rk(ipoint,mm,i,a)
|
||||
|
||||
int_1 += weight * fock_3_w_kk_sum(ipoint,mm) * (4.d0 * fock_3_rho_beta(ipoint) * w_ia &
|
||||
+ 2.0d0 * mos_ia * fock_3_w_kk_sum(ipoint,mm) &
|
||||
- 2.0d0 * fock_3_w_ki_mos_k(ipoint,mm,i) * mos_a &
|
||||
- 2.0d0 * fock_3_w_ki_mos_k(ipoint,mm,a) * mos_i )
|
||||
int_2 += weight * (-1.d0) * ( 2.0d0 * fock_3_w_kl_mo_k_mo_l(ipoint,mm) * w_ia &
|
||||
+ 2.0d0 * fock_3_rho_beta(ipoint) * fock_3_w_ki_wk_a(ipoint,mm,i,a) &
|
||||
+ 1.0d0 * mos_ia * fock_3_trace_w_tilde(ipoint,mm) )
|
||||
|
||||
int_3 += weight * 1.d0 * (fock_3_w_kl_wla_phi_k(ipoint,mm,i) * mos_a + fock_3_w_kl_wla_phi_k(ipoint,mm,a) * mos_i &
|
||||
+fock_3_w_ki_mos_k(ipoint,mm,i) * fock_3_w_ki_mos_k(ipoint,mm,a) )
|
||||
enddo
|
||||
enddo
|
||||
contrib = int_1 + int_2 + int_3
|
||||
|
||||
end
|
||||
|
||||
! ---
|
||||
|
||||
BEGIN_PROVIDER [double precision, diag_three_elem_hf]
|
||||
|
||||
implicit none
|
||||
integer :: i, j, k, ipoint, mm
|
||||
double precision :: contrib, weight, four_third, one_third, two_third, exchange_int_231
|
||||
double precision :: integral_aaa, hthree, integral_aab, integral_abb, integral_bbb
|
||||
double precision, allocatable :: tmp(:)
|
||||
double precision, allocatable :: tmp_L(:,:), tmp_R(:,:)
|
||||
double precision, allocatable :: tmp_M(:,:), tmp_S(:), tmp_O(:), tmp_J(:,:)
|
||||
double precision, allocatable :: tmp_M_priv(:,:), tmp_S_priv(:), tmp_O_priv(:), tmp_J_priv(:,:)
|
||||
|
||||
PROVIDE mo_l_coef mo_r_coef
|
||||
|
||||
!print *, ' providing diag_three_elem_hf'
|
||||
|
||||
if(.not. three_body_h_tc) then
|
||||
|
||||
if(noL_standard) then
|
||||
PROVIDE noL_0e
|
||||
diag_three_elem_hf = noL_0e
|
||||
else
|
||||
diag_three_elem_hf = 0.d0
|
||||
endif
|
||||
|
||||
else
|
||||
|
||||
if(.not. bi_ortho) then
|
||||
|
||||
! ---
|
||||
|
||||
one_third = 1.d0/3.d0
|
||||
two_third = 2.d0/3.d0
|
||||
four_third = 4.d0/3.d0
|
||||
diag_three_elem_hf = 0.d0
|
||||
do i = 1, elec_beta_num
|
||||
do j = 1, elec_beta_num
|
||||
do k = 1, elec_beta_num
|
||||
call give_integrals_3_body(k, j, i, j, i, k, exchange_int_231)
|
||||
diag_three_elem_hf += two_third * exchange_int_231
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
do mm = 1, 3
|
||||
do ipoint = 1, n_points_final_grid
|
||||
weight = final_weight_at_r_vector(ipoint)
|
||||
contrib = 3.d0 * fock_3_w_kk_sum(ipoint,mm) * fock_3_rho_beta(ipoint) * fock_3_w_kk_sum(ipoint,mm) &
|
||||
- 2.d0 * fock_3_w_kl_mo_k_mo_l(ipoint,mm) * fock_3_w_kk_sum(ipoint,mm) &
|
||||
- 1.d0 * fock_3_rho_beta(ipoint) * fock_3_w_kl_w_kl(ipoint,mm)
|
||||
contrib *= four_third
|
||||
contrib += -two_third * fock_3_rho_beta(ipoint) * fock_3_w_kl_w_kl(ipoint,mm) &
|
||||
-four_third * fock_3_w_kk_sum(ipoint,mm) * fock_3_w_kl_mo_k_mo_l(ipoint,mm)
|
||||
diag_three_elem_hf += weight * contrib
|
||||
enddo
|
||||
enddo
|
||||
|
||||
diag_three_elem_hf = - diag_three_elem_hf
|
||||
|
||||
! ---
|
||||
|
||||
else
|
||||
|
||||
! ------------
|
||||
! SLOW VERSION
|
||||
! ------------
|
||||
|
||||
!call give_aaa_contrib(integral_aaa)
|
||||
!call give_aab_contrib(integral_aab)
|
||||
!call give_abb_contrib(integral_abb)
|
||||
!call give_bbb_contrib(integral_bbb)
|
||||
!diag_three_elem_hf = integral_aaa + integral_aab + integral_abb + integral_bbb
|
||||
|
||||
! ------------
|
||||
! ------------
|
||||
|
||||
PROVIDE int2_grad1_u12_bimo_t
|
||||
PROVIDE mos_l_in_r_array_transp
|
||||
PROVIDE mos_r_in_r_array_transp
|
||||
|
||||
if(elec_alpha_num .eq. elec_beta_num) then
|
||||
|
||||
allocate(tmp(elec_beta_num))
|
||||
allocate(tmp_L(n_points_final_grid,3), tmp_R(n_points_final_grid,3))
|
||||
|
||||
!$OMP PARALLEL &
|
||||
!$OMP DEFAULT(NONE) &
|
||||
!$OMP PRIVATE(j, i, ipoint, tmp_L, tmp_R) &
|
||||
!$OMP SHARED(elec_beta_num, n_points_final_grid, &
|
||||
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
|
||||
!$OMP int2_grad1_u12_bimo_t, tmp, final_weight_at_r_vector)
|
||||
|
||||
!$OMP DO
|
||||
do j = 1, elec_beta_num
|
||||
|
||||
tmp_L = 0.d0
|
||||
tmp_R = 0.d0
|
||||
do i = 1, elec_beta_num
|
||||
do ipoint = 1, n_points_final_grid
|
||||
|
||||
tmp_L(ipoint,1) = tmp_L(ipoint,1) + int2_grad1_u12_bimo_t(ipoint,1,j,i) * mos_l_in_r_array_transp(ipoint,i)
|
||||
tmp_L(ipoint,2) = tmp_L(ipoint,2) + int2_grad1_u12_bimo_t(ipoint,2,j,i) * mos_l_in_r_array_transp(ipoint,i)
|
||||
tmp_L(ipoint,3) = tmp_L(ipoint,3) + int2_grad1_u12_bimo_t(ipoint,3,j,i) * mos_l_in_r_array_transp(ipoint,i)
|
||||
|
||||
tmp_R(ipoint,1) = tmp_R(ipoint,1) + int2_grad1_u12_bimo_t(ipoint,1,i,j) * mos_r_in_r_array_transp(ipoint,i)
|
||||
tmp_R(ipoint,2) = tmp_R(ipoint,2) + int2_grad1_u12_bimo_t(ipoint,2,i,j) * mos_r_in_r_array_transp(ipoint,i)
|
||||
tmp_R(ipoint,3) = tmp_R(ipoint,3) + int2_grad1_u12_bimo_t(ipoint,3,i,j) * mos_r_in_r_array_transp(ipoint,i)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
tmp(j) = 0.d0
|
||||
do ipoint = 1, n_points_final_grid
|
||||
tmp(j) = tmp(j) + final_weight_at_r_vector(ipoint) * (tmp_L(ipoint,1)*tmp_R(ipoint,1) + tmp_L(ipoint,2)*tmp_R(ipoint,2) + tmp_L(ipoint,3)*tmp_R(ipoint,3))
|
||||
enddo
|
||||
enddo ! j
|
||||
!$OMP END DO
|
||||
!$OMP END PARALLEL
|
||||
|
||||
diag_three_elem_hf = -2.d0 * sum(tmp)
|
||||
|
||||
deallocate(tmp)
|
||||
deallocate(tmp_L, tmp_R)
|
||||
|
||||
! ---
|
||||
|
||||
allocate(tmp_O(n_points_final_grid), tmp_J(n_points_final_grid,3))
|
||||
tmp_O = 0.d0
|
||||
tmp_J = 0.d0
|
||||
|
||||
!$OMP PARALLEL &
|
||||
!$OMP DEFAULT(NONE) &
|
||||
!$OMP PRIVATE(i, ipoint, tmp_O_priv, tmp_J_priv) &
|
||||
!$OMP SHARED(elec_beta_num, n_points_final_grid, &
|
||||
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
|
||||
!$OMP int2_grad1_u12_bimo_t, tmp_O, tmp_J)
|
||||
|
||||
allocate(tmp_O_priv(n_points_final_grid), tmp_J_priv(n_points_final_grid,3))
|
||||
tmp_O_priv = 0.d0
|
||||
tmp_J_priv = 0.d0
|
||||
|
||||
!$OMP DO
|
||||
do i = 1, elec_beta_num
|
||||
do ipoint = 1, n_points_final_grid
|
||||
tmp_O_priv(ipoint) = tmp_O_priv(ipoint) + mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,i)
|
||||
tmp_J_priv(ipoint,1) = tmp_J_priv(ipoint,1) + int2_grad1_u12_bimo_t(ipoint,1,i,i)
|
||||
tmp_J_priv(ipoint,2) = tmp_J_priv(ipoint,2) + int2_grad1_u12_bimo_t(ipoint,2,i,i)
|
||||
tmp_J_priv(ipoint,3) = tmp_J_priv(ipoint,3) + int2_grad1_u12_bimo_t(ipoint,3,i,i)
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END DO NOWAIT
|
||||
|
||||
!$OMP CRITICAL
|
||||
tmp_O = tmp_O + tmp_O_priv
|
||||
tmp_J = tmp_J + tmp_J_priv
|
||||
!$OMP END CRITICAL
|
||||
|
||||
deallocate(tmp_O_priv, tmp_J_priv)
|
||||
!$OMP END PARALLEL
|
||||
|
||||
allocate(tmp_M(n_points_final_grid,3), tmp_S(n_points_final_grid))
|
||||
tmp_M = 0.d0
|
||||
tmp_S = 0.d0
|
||||
|
||||
!$OMP PARALLEL &
|
||||
!$OMP DEFAULT(NONE) &
|
||||
!$OMP PRIVATE(i, j, ipoint, tmp_M_priv, tmp_S_priv) &
|
||||
!$OMP SHARED(elec_beta_num, n_points_final_grid, &
|
||||
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
|
||||
!$OMP int2_grad1_u12_bimo_t, tmp_M, tmp_S)
|
||||
|
||||
allocate(tmp_M_priv(n_points_final_grid,3), tmp_S_priv(n_points_final_grid))
|
||||
tmp_M_priv = 0.d0
|
||||
tmp_S_priv = 0.d0
|
||||
|
||||
!$OMP DO COLLAPSE(2)
|
||||
do i = 1, elec_beta_num
|
||||
do j = 1, elec_beta_num
|
||||
do ipoint = 1, n_points_final_grid
|
||||
|
||||
tmp_M_priv(ipoint,1) = tmp_M_priv(ipoint,1) + int2_grad1_u12_bimo_t(ipoint,1,j,i) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,j)
|
||||
tmp_M_priv(ipoint,2) = tmp_M_priv(ipoint,2) + int2_grad1_u12_bimo_t(ipoint,2,j,i) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,j)
|
||||
tmp_M_priv(ipoint,3) = tmp_M_priv(ipoint,3) + int2_grad1_u12_bimo_t(ipoint,3,j,i) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,j)
|
||||
|
||||
tmp_S_priv(ipoint) = tmp_S_priv(ipoint) + int2_grad1_u12_bimo_t(ipoint,1,i,j) * int2_grad1_u12_bimo_t(ipoint,1,j,i) &
|
||||
+ int2_grad1_u12_bimo_t(ipoint,2,i,j) * int2_grad1_u12_bimo_t(ipoint,2,j,i) &
|
||||
+ int2_grad1_u12_bimo_t(ipoint,3,i,j) * int2_grad1_u12_bimo_t(ipoint,3,j,i)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END DO NOWAIT
|
||||
|
||||
!$OMP CRITICAL
|
||||
tmp_M = tmp_M + tmp_M_priv
|
||||
tmp_S = tmp_S + tmp_S_priv
|
||||
!$OMP END CRITICAL
|
||||
|
||||
deallocate(tmp_M_priv, tmp_S_priv)
|
||||
!$OMP END PARALLEL
|
||||
|
||||
allocate(tmp(n_points_final_grid))
|
||||
|
||||
do ipoint = 1, n_points_final_grid
|
||||
|
||||
tmp_S(ipoint) = 2.d0 * (tmp_J(ipoint,1)*tmp_J(ipoint,1) + tmp_J(ipoint,2)*tmp_J(ipoint,2) + tmp_J(ipoint,3)*tmp_J(ipoint,3)) - tmp_S(ipoint)
|
||||
|
||||
tmp(ipoint) = final_weight_at_r_vector(ipoint) * ( tmp_O(ipoint) * tmp_S(ipoint) &
|
||||
- 2.d0 * ( tmp_J(ipoint,1) * tmp_M(ipoint,1) &
|
||||
+ tmp_J(ipoint,2) * tmp_M(ipoint,2) &
|
||||
+ tmp_J(ipoint,3) * tmp_M(ipoint,3)))
|
||||
enddo
|
||||
|
||||
diag_three_elem_hf = diag_three_elem_hf -2.d0 * (sum(tmp))
|
||||
|
||||
deallocate(tmp)
|
||||
|
||||
else
|
||||
|
||||
allocate(tmp(elec_alpha_num))
|
||||
allocate(tmp_L(n_points_final_grid,3), tmp_R(n_points_final_grid,3))
|
||||
|
||||
!$OMP PARALLEL &
|
||||
!$OMP DEFAULT(NONE) &
|
||||
!$OMP PRIVATE(j, i, ipoint, tmp_L, tmp_R) &
|
||||
!$OMP SHARED(elec_beta_num, elec_alpha_num, n_points_final_grid, &
|
||||
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
|
||||
!$OMP int2_grad1_u12_bimo_t, tmp, final_weight_at_r_vector)
|
||||
|
||||
!$OMP DO
|
||||
do j = 1, elec_beta_num
|
||||
|
||||
tmp_L = 0.d0
|
||||
tmp_R = 0.d0
|
||||
do i = elec_beta_num+1, elec_alpha_num
|
||||
do ipoint = 1, n_points_final_grid
|
||||
|
||||
tmp_L(ipoint,1) = tmp_L(ipoint,1) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,1,j,i) * mos_l_in_r_array_transp(ipoint,i)
|
||||
tmp_L(ipoint,2) = tmp_L(ipoint,2) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,2,j,i) * mos_l_in_r_array_transp(ipoint,i)
|
||||
tmp_L(ipoint,3) = tmp_L(ipoint,3) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,3,j,i) * mos_l_in_r_array_transp(ipoint,i)
|
||||
|
||||
tmp_R(ipoint,1) = tmp_R(ipoint,1) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,1,i,j) * mos_r_in_r_array_transp(ipoint,i)
|
||||
tmp_R(ipoint,2) = tmp_R(ipoint,2) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,2,i,j) * mos_r_in_r_array_transp(ipoint,i)
|
||||
tmp_R(ipoint,3) = tmp_R(ipoint,3) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,3,i,j) * mos_r_in_r_array_transp(ipoint,i)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
tmp(j) = 0.d0
|
||||
do ipoint = 1, n_points_final_grid
|
||||
tmp(j) = tmp(j) + final_weight_at_r_vector(ipoint) * (tmp_L(ipoint,1)*tmp_R(ipoint,1) + tmp_L(ipoint,2)*tmp_R(ipoint,2) + tmp_L(ipoint,3)*tmp_R(ipoint,3))
|
||||
enddo
|
||||
|
||||
do i = 1, elec_beta_num
|
||||
do ipoint = 1, n_points_final_grid
|
||||
|
||||
tmp_L(ipoint,1) = tmp_L(ipoint,1) + int2_grad1_u12_bimo_t(ipoint,1,j,i) * mos_l_in_r_array_transp(ipoint,i)
|
||||
tmp_L(ipoint,2) = tmp_L(ipoint,2) + int2_grad1_u12_bimo_t(ipoint,2,j,i) * mos_l_in_r_array_transp(ipoint,i)
|
||||
tmp_L(ipoint,3) = tmp_L(ipoint,3) + int2_grad1_u12_bimo_t(ipoint,3,j,i) * mos_l_in_r_array_transp(ipoint,i)
|
||||
|
||||
tmp_R(ipoint,1) = tmp_R(ipoint,1) + int2_grad1_u12_bimo_t(ipoint,1,i,j) * mos_r_in_r_array_transp(ipoint,i)
|
||||
tmp_R(ipoint,2) = tmp_R(ipoint,2) + int2_grad1_u12_bimo_t(ipoint,2,i,j) * mos_r_in_r_array_transp(ipoint,i)
|
||||
tmp_R(ipoint,3) = tmp_R(ipoint,3) + int2_grad1_u12_bimo_t(ipoint,3,i,j) * mos_r_in_r_array_transp(ipoint,i)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
do ipoint = 1, n_points_final_grid
|
||||
tmp(j) = tmp(j) + final_weight_at_r_vector(ipoint) * (tmp_L(ipoint,1)*tmp_R(ipoint,1) + tmp_L(ipoint,2)*tmp_R(ipoint,2) + tmp_L(ipoint,3)*tmp_R(ipoint,3))
|
||||
enddo
|
||||
enddo ! j
|
||||
!$OMP END DO
|
||||
!$OMP END PARALLEL
|
||||
|
||||
! ---
|
||||
|
||||
!$OMP PARALLEL &
|
||||
!$OMP DEFAULT(NONE) &
|
||||
!$OMP PRIVATE(j, i, ipoint, tmp_L, tmp_R) &
|
||||
!$OMP SHARED(elec_beta_num, elec_alpha_num, n_points_final_grid, &
|
||||
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
|
||||
!$OMP int2_grad1_u12_bimo_t, tmp, final_weight_at_r_vector)
|
||||
|
||||
!$OMP DO
|
||||
do j = elec_beta_num+1, elec_alpha_num
|
||||
|
||||
tmp_L = 0.d0
|
||||
tmp_R = 0.d0
|
||||
do i = 1, elec_alpha_num
|
||||
do ipoint = 1, n_points_final_grid
|
||||
tmp_L(ipoint,1) = tmp_L(ipoint,1) + int2_grad1_u12_bimo_t(ipoint,1,j,i) * mos_l_in_r_array_transp(ipoint,i)
|
||||
tmp_L(ipoint,2) = tmp_L(ipoint,2) + int2_grad1_u12_bimo_t(ipoint,2,j,i) * mos_l_in_r_array_transp(ipoint,i)
|
||||
tmp_L(ipoint,3) = tmp_L(ipoint,3) + int2_grad1_u12_bimo_t(ipoint,3,j,i) * mos_l_in_r_array_transp(ipoint,i)
|
||||
|
||||
tmp_R(ipoint,1) = tmp_R(ipoint,1) + int2_grad1_u12_bimo_t(ipoint,1,i,j) * mos_r_in_r_array_transp(ipoint,i)
|
||||
tmp_R(ipoint,2) = tmp_R(ipoint,2) + int2_grad1_u12_bimo_t(ipoint,2,i,j) * mos_r_in_r_array_transp(ipoint,i)
|
||||
tmp_R(ipoint,3) = tmp_R(ipoint,3) + int2_grad1_u12_bimo_t(ipoint,3,i,j) * mos_r_in_r_array_transp(ipoint,i)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
tmp(j) = 0.d0
|
||||
do ipoint = 1, n_points_final_grid
|
||||
tmp(j) = tmp(j) + 0.5d0 * final_weight_at_r_vector(ipoint) * (tmp_L(ipoint,1)*tmp_R(ipoint,1) + tmp_L(ipoint,2)*tmp_R(ipoint,2) + tmp_L(ipoint,3)*tmp_R(ipoint,3))
|
||||
enddo
|
||||
enddo ! j
|
||||
!$OMP END DO
|
||||
!$OMP END PARALLEL
|
||||
|
||||
diag_three_elem_hf = -2.d0 * sum(tmp)
|
||||
|
||||
deallocate(tmp)
|
||||
deallocate(tmp_L, tmp_R)
|
||||
|
||||
! ---
|
||||
|
||||
allocate(tmp_O(n_points_final_grid), tmp_J(n_points_final_grid,3))
|
||||
tmp_O = 0.d0
|
||||
tmp_J = 0.d0
|
||||
|
||||
!$OMP PARALLEL &
|
||||
!$OMP DEFAULT(NONE) &
|
||||
!$OMP PRIVATE(i, ipoint, tmp_O_priv, tmp_J_priv) &
|
||||
!$OMP SHARED(elec_beta_num, elec_alpha_num, n_points_final_grid, &
|
||||
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
|
||||
!$OMP int2_grad1_u12_bimo_t, tmp_O, tmp_J)
|
||||
|
||||
allocate(tmp_O_priv(n_points_final_grid), tmp_J_priv(n_points_final_grid,3))
|
||||
tmp_O_priv = 0.d0
|
||||
tmp_J_priv = 0.d0
|
||||
|
||||
!$OMP DO
|
||||
do i = 1, elec_beta_num
|
||||
do ipoint = 1, n_points_final_grid
|
||||
tmp_O_priv(ipoint) = tmp_O_priv(ipoint) + mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,i)
|
||||
tmp_J_priv(ipoint,1) = tmp_J_priv(ipoint,1) + int2_grad1_u12_bimo_t(ipoint,1,i,i)
|
||||
tmp_J_priv(ipoint,2) = tmp_J_priv(ipoint,2) + int2_grad1_u12_bimo_t(ipoint,2,i,i)
|
||||
tmp_J_priv(ipoint,3) = tmp_J_priv(ipoint,3) + int2_grad1_u12_bimo_t(ipoint,3,i,i)
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END DO NOWAIT
|
||||
|
||||
!$OMP DO
|
||||
do i = elec_beta_num+1, elec_alpha_num
|
||||
do ipoint = 1, n_points_final_grid
|
||||
tmp_O_priv(ipoint) = tmp_O_priv(ipoint) + 0.5d0 * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,i)
|
||||
tmp_J_priv(ipoint,1) = tmp_J_priv(ipoint,1) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,1,i,i)
|
||||
tmp_J_priv(ipoint,2) = tmp_J_priv(ipoint,2) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,2,i,i)
|
||||
tmp_J_priv(ipoint,3) = tmp_J_priv(ipoint,3) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,3,i,i)
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END DO NOWAIT
|
||||
|
||||
!$OMP CRITICAL
|
||||
tmp_O = tmp_O + tmp_O_priv
|
||||
tmp_J = tmp_J + tmp_J_priv
|
||||
!$OMP END CRITICAL
|
||||
|
||||
deallocate(tmp_O_priv, tmp_J_priv)
|
||||
!$OMP END PARALLEL
|
||||
|
||||
! ---
|
||||
|
||||
allocate(tmp_M(n_points_final_grid,3), tmp_S(n_points_final_grid))
|
||||
tmp_M = 0.d0
|
||||
tmp_S = 0.d0
|
||||
|
||||
!$OMP PARALLEL &
|
||||
!$OMP DEFAULT(NONE) &
|
||||
!$OMP PRIVATE(i, j, ipoint, tmp_M_priv, tmp_S_priv) &
|
||||
!$OMP SHARED(elec_beta_num, elec_alpha_num, n_points_final_grid, &
|
||||
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
|
||||
!$OMP int2_grad1_u12_bimo_t, tmp_M, tmp_S)
|
||||
|
||||
allocate(tmp_M_priv(n_points_final_grid,3), tmp_S_priv(n_points_final_grid))
|
||||
tmp_M_priv = 0.d0
|
||||
tmp_S_priv = 0.d0
|
||||
|
||||
!$OMP DO COLLAPSE(2)
|
||||
do i = 1, elec_beta_num
|
||||
do j = 1, elec_beta_num
|
||||
do ipoint = 1, n_points_final_grid
|
||||
|
||||
tmp_M_priv(ipoint,1) = tmp_M_priv(ipoint,1) + int2_grad1_u12_bimo_t(ipoint,1,j,i) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,j)
|
||||
tmp_M_priv(ipoint,2) = tmp_M_priv(ipoint,2) + int2_grad1_u12_bimo_t(ipoint,2,j,i) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,j)
|
||||
tmp_M_priv(ipoint,3) = tmp_M_priv(ipoint,3) + int2_grad1_u12_bimo_t(ipoint,3,j,i) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,j)
|
||||
|
||||
tmp_S_priv(ipoint) = tmp_S_priv(ipoint) + int2_grad1_u12_bimo_t(ipoint,1,i,j) * int2_grad1_u12_bimo_t(ipoint,1,j,i) &
|
||||
+ int2_grad1_u12_bimo_t(ipoint,2,i,j) * int2_grad1_u12_bimo_t(ipoint,2,j,i) &
|
||||
+ int2_grad1_u12_bimo_t(ipoint,3,i,j) * int2_grad1_u12_bimo_t(ipoint,3,j,i)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END DO NOWAIT
|
||||
|
||||
!$OMP DO COLLAPSE(2)
|
||||
do i = elec_beta_num+1, elec_alpha_num
|
||||
do j = 1, elec_beta_num
|
||||
do ipoint = 1, n_points_final_grid
|
||||
|
||||
tmp_M_priv(ipoint,1) = tmp_M_priv(ipoint,1) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,1,j,i) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,j)
|
||||
tmp_M_priv(ipoint,2) = tmp_M_priv(ipoint,2) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,2,j,i) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,j)
|
||||
tmp_M_priv(ipoint,3) = tmp_M_priv(ipoint,3) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,3,j,i) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,j)
|
||||
|
||||
tmp_M_priv(ipoint,1) = tmp_M_priv(ipoint,1) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,1,i,j) * mos_l_in_r_array_transp(ipoint,j) * mos_r_in_r_array_transp(ipoint,i)
|
||||
tmp_M_priv(ipoint,2) = tmp_M_priv(ipoint,2) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,2,i,j) * mos_l_in_r_array_transp(ipoint,j) * mos_r_in_r_array_transp(ipoint,i)
|
||||
tmp_M_priv(ipoint,3) = tmp_M_priv(ipoint,3) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,3,i,j) * mos_l_in_r_array_transp(ipoint,j) * mos_r_in_r_array_transp(ipoint,i)
|
||||
|
||||
tmp_S_priv(ipoint) = tmp_S_priv(ipoint) + int2_grad1_u12_bimo_t(ipoint,1,i,j) * int2_grad1_u12_bimo_t(ipoint,1,j,i) &
|
||||
+ int2_grad1_u12_bimo_t(ipoint,2,i,j) * int2_grad1_u12_bimo_t(ipoint,2,j,i) &
|
||||
+ int2_grad1_u12_bimo_t(ipoint,3,i,j) * int2_grad1_u12_bimo_t(ipoint,3,j,i)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END DO NOWAIT
|
||||
|
||||
!$OMP DO COLLAPSE(2)
|
||||
do i = elec_beta_num+1, elec_alpha_num
|
||||
do j = elec_beta_num+1, elec_alpha_num
|
||||
do ipoint = 1, n_points_final_grid
|
||||
|
||||
tmp_M_priv(ipoint,1) = tmp_M_priv(ipoint,1) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,1,j,i) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,j)
|
||||
tmp_M_priv(ipoint,2) = tmp_M_priv(ipoint,2) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,2,j,i) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,j)
|
||||
tmp_M_priv(ipoint,3) = tmp_M_priv(ipoint,3) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,3,j,i) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,j)
|
||||
|
||||
tmp_S_priv(ipoint) = tmp_S_priv(ipoint) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,1,i,j) * int2_grad1_u12_bimo_t(ipoint,1,j,i) &
|
||||
+ 0.5d0 * int2_grad1_u12_bimo_t(ipoint,2,i,j) * int2_grad1_u12_bimo_t(ipoint,2,j,i) &
|
||||
+ 0.5d0 * int2_grad1_u12_bimo_t(ipoint,3,i,j) * int2_grad1_u12_bimo_t(ipoint,3,j,i)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END DO NOWAIT
|
||||
|
||||
!$OMP CRITICAL
|
||||
tmp_M = tmp_M + tmp_M_priv
|
||||
tmp_S = tmp_S + tmp_S_priv
|
||||
!$OMP END CRITICAL
|
||||
|
||||
deallocate(tmp_M_priv, tmp_S_priv)
|
||||
!$OMP END PARALLEL
|
||||
|
||||
allocate(tmp(n_points_final_grid))
|
||||
|
||||
do ipoint = 1, n_points_final_grid
|
||||
|
||||
tmp_S(ipoint) = 2.d0 * (tmp_J(ipoint,1)*tmp_J(ipoint,1) + tmp_J(ipoint,2)*tmp_J(ipoint,2) + tmp_J(ipoint,3)*tmp_J(ipoint,3)) - tmp_S(ipoint)
|
||||
|
||||
tmp(ipoint) = final_weight_at_r_vector(ipoint) * ( tmp_O(ipoint) * tmp_S(ipoint) &
|
||||
- 2.d0 * ( tmp_J(ipoint,1) * tmp_M(ipoint,1) &
|
||||
+ tmp_J(ipoint,2) * tmp_M(ipoint,2) &
|
||||
+ tmp_J(ipoint,3) * tmp_M(ipoint,3)))
|
||||
enddo
|
||||
|
||||
diag_three_elem_hf = diag_three_elem_hf - 2.d0 * (sum(tmp))
|
||||
|
||||
deallocate(tmp)
|
||||
|
||||
endif
|
||||
|
||||
|
||||
endif
|
||||
|
||||
endif
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
! ---
|
||||
|
||||
BEGIN_PROVIDER [ double precision, fock_3_mat_a_op_sh, (mo_num, mo_num)]
|
||||
implicit none
|
||||
integer :: h,p,i,j
|
||||
double precision :: direct_int, exch_int, exchange_int_231, exchange_int_312
|
||||
double precision :: exchange_int_23, exchange_int_12, exchange_int_13
|
||||
|
||||
fock_3_mat_a_op_sh = 0.d0
|
||||
do h = 1, mo_num
|
||||
do p = 1, mo_num
|
||||
!F_a^{ab}(h,p)
|
||||
do i = 1, elec_beta_num ! beta
|
||||
do j = elec_beta_num+1, elec_alpha_num ! alpha
|
||||
call give_integrals_3_body(h,j,i,p,j,i,direct_int) ! <hji|pji>
|
||||
call give_integrals_3_body(h,j,i,j,p,i,exch_int)
|
||||
fock_3_mat_a_op_sh(h,p) -= direct_int - exch_int
|
||||
enddo
|
||||
enddo
|
||||
!F_a^{aa}(h,p)
|
||||
do i = 1, elec_beta_num ! alpha
|
||||
do j = elec_beta_num+1, elec_alpha_num ! alpha
|
||||
call give_integrals_3_body(h,j,i,p,j,i,direct_int)
|
||||
call give_integrals_3_body(h,j,i,i,p,j,exchange_int_231)
|
||||
call give_integrals_3_body(h,j,i,j,i,p,exchange_int_312)
|
||||
call give_integrals_3_body(h,j,i,p,i,j,exchange_int_23)
|
||||
call give_integrals_3_body(h,j,i,i,j,p,exchange_int_12)
|
||||
call give_integrals_3_body(h,j,i,j,p,i,exchange_int_13)
|
||||
fock_3_mat_a_op_sh(h,p) -= ( direct_int + exchange_int_231 + exchange_int_312 &
|
||||
- exchange_int_23 & ! i <-> j
|
||||
- exchange_int_12 & ! p <-> j
|
||||
- exchange_int_13 )! p <-> i
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
! symmetrized
|
||||
! do p = 1, elec_beta_num
|
||||
! do h = elec_alpha_num +1, mo_num
|
||||
! fock_3_mat_a_op_sh(h,p) = fock_3_mat_a_op_sh(p,h)
|
||||
! enddo
|
||||
! enddo
|
||||
|
||||
! do h = elec_beta_num+1, elec_alpha_num
|
||||
! do p = elec_alpha_num +1, mo_num
|
||||
! !F_a^{bb}(h,p)
|
||||
! do i = 1, elec_beta_num
|
||||
! do j = i+1, elec_beta_num
|
||||
! call give_integrals_3_body(h,j,i,p,j,i,direct_int)
|
||||
! call give_integrals_3_body(h,j,i,p,i,j,exch_int)
|
||||
! fock_3_mat_a_op_sh(h,p) -= direct_int - exch_int
|
||||
! enddo
|
||||
! enddo
|
||||
! enddo
|
||||
! enddo
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ double precision, fock_3_mat_b_op_sh, (mo_num, mo_num)]
|
||||
implicit none
|
||||
integer :: h,p,i,j
|
||||
double precision :: direct_int, exch_int
|
||||
fock_3_mat_b_op_sh = 0.d0
|
||||
do h = 1, elec_beta_num
|
||||
do p = elec_alpha_num +1, mo_num
|
||||
!F_b^{aa}(h,p)
|
||||
do i = 1, elec_beta_num
|
||||
do j = elec_beta_num+1, elec_alpha_num
|
||||
call give_integrals_3_body(h,j,i,p,j,i,direct_int)
|
||||
call give_integrals_3_body(h,j,i,p,i,j,exch_int)
|
||||
fock_3_mat_b_op_sh(h,p) += direct_int - exch_int
|
||||
enddo
|
||||
enddo
|
||||
|
||||
!F_b^{ab}(h,p)
|
||||
do i = elec_beta_num+1, elec_beta_num
|
||||
do j = 1, elec_beta_num
|
||||
call give_integrals_3_body(h,j,i,p,j,i,direct_int)
|
||||
call give_integrals_3_body(h,j,i,j,p,i,exch_int)
|
||||
fock_3_mat_b_op_sh(h,p) += direct_int - exch_int
|
||||
enddo
|
||||
enddo
|
||||
|
||||
enddo
|
||||
enddo
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
BEGIN_PROVIDER [ double precision, fock_3_w_kk_sum, (n_points_final_grid,3)]
|
||||
implicit none
|
||||
integer :: mm, ipoint,k
|
||||
double precision :: w_kk
|
||||
fock_3_w_kk_sum = 0.d0
|
||||
do k = 1, elec_beta_num
|
||||
do mm = 1, 3
|
||||
do ipoint = 1, n_points_final_grid
|
||||
w_kk = x_W_ij_erf_rk(ipoint,mm,k,k)
|
||||
fock_3_w_kk_sum(ipoint,mm) += w_kk
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ double precision, fock_3_w_ki_mos_k, (n_points_final_grid,3,mo_num)]
|
||||
implicit none
|
||||
integer :: mm, ipoint,k,i
|
||||
double precision :: w_ki, mo_k
|
||||
fock_3_w_ki_mos_k = 0.d0
|
||||
do i = 1, mo_num
|
||||
do k = 1, elec_beta_num
|
||||
do mm = 1, 3
|
||||
do ipoint = 1, n_points_final_grid
|
||||
w_ki = x_W_ij_erf_rk(ipoint,mm,k,i)
|
||||
mo_k = mos_in_r_array(k,ipoint)
|
||||
fock_3_w_ki_mos_k(ipoint,mm,i) += w_ki * mo_k
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ double precision, fock_3_w_kl_w_kl, (n_points_final_grid,3)]
|
||||
implicit none
|
||||
integer :: k,j,ipoint,mm
|
||||
double precision :: w_kj
|
||||
fock_3_w_kl_w_kl = 0.d0
|
||||
do j = 1, elec_beta_num
|
||||
do k = 1, elec_beta_num
|
||||
do mm = 1, 3
|
||||
do ipoint = 1, n_points_final_grid
|
||||
w_kj = x_W_ij_erf_rk(ipoint,mm,k,j)
|
||||
fock_3_w_kl_w_kl(ipoint,mm) += w_kj * w_kj
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ double precision, fock_3_rho_beta, (n_points_final_grid)]
|
||||
implicit none
|
||||
integer :: ipoint,k
|
||||
fock_3_rho_beta = 0.d0
|
||||
do ipoint = 1, n_points_final_grid
|
||||
do k = 1, elec_beta_num
|
||||
fock_3_rho_beta(ipoint) += mos_in_r_array(k,ipoint) * mos_in_r_array(k,ipoint)
|
||||
enddo
|
||||
enddo
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ double precision, fock_3_w_kl_mo_k_mo_l, (n_points_final_grid,3)]
|
||||
implicit none
|
||||
integer :: ipoint,k,l,mm
|
||||
double precision :: mos_k, mos_l, w_kl
|
||||
fock_3_w_kl_mo_k_mo_l = 0.d0
|
||||
do k = 1, elec_beta_num
|
||||
do l = 1, elec_beta_num
|
||||
do mm = 1, 3
|
||||
do ipoint = 1, n_points_final_grid
|
||||
mos_k = mos_in_r_array_transp(ipoint,k)
|
||||
mos_l = mos_in_r_array_transp(ipoint,l)
|
||||
w_kl = x_W_ij_erf_rk(ipoint,mm,l,k)
|
||||
fock_3_w_kl_mo_k_mo_l(ipoint,mm) += w_kl * mos_k * mos_l
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ double precision, fock_3_w_ki_wk_a, (n_points_final_grid,3,mo_num, mo_num)]
|
||||
implicit none
|
||||
integer :: ipoint,i,a,k,mm
|
||||
double precision :: w_ki,w_ka
|
||||
fock_3_w_ki_wk_a = 0.d0
|
||||
do i = 1, mo_num
|
||||
do a = 1, mo_num
|
||||
do mm = 1, 3
|
||||
do ipoint = 1, n_points_final_grid
|
||||
do k = 1, elec_beta_num
|
||||
w_ki = x_W_ij_erf_rk(ipoint,mm,k,i)
|
||||
w_ka = x_W_ij_erf_rk(ipoint,mm,k,a)
|
||||
fock_3_w_ki_wk_a(ipoint,mm,a,i) += w_ki * w_ka
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ double precision, fock_3_trace_w_tilde, (n_points_final_grid,3)]
|
||||
implicit none
|
||||
integer :: ipoint,k,mm
|
||||
fock_3_trace_w_tilde = 0.d0
|
||||
do k = 1, elec_beta_num
|
||||
do mm = 1, 3
|
||||
do ipoint = 1, n_points_final_grid
|
||||
fock_3_trace_w_tilde(ipoint,mm) += fock_3_w_ki_wk_a(ipoint,mm,k,k)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ double precision, fock_3_w_kl_wla_phi_k, (n_points_final_grid,3,mo_num)]
|
||||
implicit none
|
||||
integer :: ipoint,a,k,mm,l
|
||||
double precision :: w_kl,w_la, mo_k
|
||||
fock_3_w_kl_wla_phi_k = 0.d0
|
||||
do a = 1, mo_num
|
||||
do k = 1, elec_beta_num
|
||||
do l = 1, elec_beta_num
|
||||
do mm = 1, 3
|
||||
do ipoint = 1, n_points_final_grid
|
||||
w_kl = x_W_ij_erf_rk(ipoint,mm,l,k)
|
||||
w_la = x_W_ij_erf_rk(ipoint,mm,l,a)
|
||||
mo_k = mos_in_r_array_transp(ipoint,k)
|
||||
fock_3_w_kl_wla_phi_k(ipoint,mm,a) += w_kl * w_la * mo_k
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
|
@ -1,287 +0,0 @@
|
|||
|
||||
! ---
|
||||
|
||||
BEGIN_PROVIDER [ double precision, two_e_vartc_integral_alpha, (ao_num, ao_num)]
|
||||
&BEGIN_PROVIDER [ double precision, two_e_vartc_integral_beta , (ao_num, ao_num)]
|
||||
|
||||
implicit none
|
||||
integer :: i, j, k, l
|
||||
double precision :: density, density_a, density_b, I_coul, I_kjli
|
||||
double precision :: t0, t1
|
||||
double precision, allocatable :: tmp_a(:,:), tmp_b(:,:)
|
||||
|
||||
two_e_vartc_integral_alpha = 0.d0
|
||||
two_e_vartc_integral_beta = 0.d0
|
||||
|
||||
!$OMP PARALLEL DEFAULT (NONE) &
|
||||
!$OMP PRIVATE (i, j, k, l, density_a, density_b, density, tmp_a, tmp_b, I_coul, I_kjli) &
|
||||
!$OMP SHARED (ao_num, TCSCF_density_matrix_ao_alpha, TCSCF_density_matrix_ao_beta, ao_two_e_tc_tot, &
|
||||
!$OMP two_e_vartc_integral_alpha, two_e_vartc_integral_beta)
|
||||
|
||||
allocate(tmp_a(ao_num,ao_num), tmp_b(ao_num,ao_num))
|
||||
tmp_a = 0.d0
|
||||
tmp_b = 0.d0
|
||||
|
||||
!$OMP DO
|
||||
do j = 1, ao_num
|
||||
do l = 1, ao_num
|
||||
density_a = TCSCF_density_matrix_ao_alpha(l,j)
|
||||
density_b = TCSCF_density_matrix_ao_beta (l,j)
|
||||
density = density_a + density_b
|
||||
do i = 1, ao_num
|
||||
do k = 1, ao_num
|
||||
|
||||
I_coul = density * ao_two_e_tc_tot(k,i,l,j)
|
||||
I_kjli = ao_two_e_tc_tot(k,j,l,i)
|
||||
|
||||
tmp_a(k,i) += I_coul - density_a * I_kjli
|
||||
tmp_b(k,i) += I_coul - density_b * I_kjli
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END DO NOWAIT
|
||||
|
||||
!$OMP CRITICAL
|
||||
do i = 1, ao_num
|
||||
do j = 1, ao_num
|
||||
two_e_vartc_integral_alpha(j,i) += tmp_a(j,i)
|
||||
two_e_vartc_integral_beta (j,i) += tmp_b(j,i)
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END CRITICAL
|
||||
|
||||
deallocate(tmp_a, tmp_b)
|
||||
!$OMP END PARALLEL
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
! ---
|
||||
|
||||
BEGIN_PROVIDER [ double precision, Fock_matrix_vartc_ao_alpha, (ao_num, ao_num)]
|
||||
|
||||
implicit none
|
||||
|
||||
Fock_matrix_vartc_ao_alpha = ao_one_e_integrals_tc_tot + two_e_vartc_integral_alpha
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
! ---
|
||||
|
||||
BEGIN_PROVIDER [ double precision, Fock_matrix_vartc_ao_beta, (ao_num, ao_num)]
|
||||
|
||||
implicit none
|
||||
|
||||
Fock_matrix_vartc_ao_beta = ao_one_e_integrals_tc_tot + two_e_vartc_integral_beta
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
! ---
|
||||
|
||||
BEGIN_PROVIDER [ double precision, Fock_matrix_vartc_mo_alpha, (mo_num, mo_num) ]
|
||||
|
||||
implicit none
|
||||
|
||||
call ao_to_mo_bi_ortho( Fock_matrix_vartc_ao_alpha, size(Fock_matrix_vartc_ao_alpha, 1) &
|
||||
, Fock_matrix_vartc_mo_alpha, size(Fock_matrix_vartc_mo_alpha, 1) )
|
||||
if(three_body_h_tc) then
|
||||
Fock_matrix_vartc_mo_alpha += fock_3e_uhf_mo_a
|
||||
endif
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
! ---
|
||||
|
||||
BEGIN_PROVIDER [ double precision, Fock_matrix_vartc_mo_beta, (mo_num,mo_num) ]
|
||||
|
||||
implicit none
|
||||
|
||||
call ao_to_mo_bi_ortho( Fock_matrix_vartc_ao_beta, size(Fock_matrix_vartc_ao_beta, 1) &
|
||||
, Fock_matrix_vartc_mo_beta, size(Fock_matrix_vartc_mo_beta, 1) )
|
||||
if(three_body_h_tc) then
|
||||
Fock_matrix_vartc_mo_beta += fock_3e_uhf_mo_b
|
||||
endif
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
! ---
|
||||
|
||||
BEGIN_PROVIDER [ double precision, grad_vartc]
|
||||
|
||||
implicit none
|
||||
integer :: i, k
|
||||
double precision :: grad_left, grad_right
|
||||
|
||||
grad_left = 0.d0
|
||||
grad_right = 0.d0
|
||||
|
||||
do i = 1, elec_beta_num ! doc --> SOMO
|
||||
do k = elec_beta_num+1, elec_alpha_num
|
||||
grad_left = max(grad_left , dabs(Fock_matrix_vartc_mo_tot(k,i)))
|
||||
grad_right = max(grad_right, dabs(Fock_matrix_vartc_mo_tot(i,k)))
|
||||
enddo
|
||||
enddo
|
||||
|
||||
do i = 1, elec_beta_num ! doc --> virt
|
||||
do k = elec_alpha_num+1, mo_num
|
||||
grad_left = max(grad_left , dabs(Fock_matrix_vartc_mo_tot(k,i)))
|
||||
grad_right = max(grad_right, dabs(Fock_matrix_vartc_mo_tot(i,k)))
|
||||
enddo
|
||||
enddo
|
||||
|
||||
do i = elec_beta_num+1, elec_alpha_num ! SOMO --> virt
|
||||
do k = elec_alpha_num+1, mo_num
|
||||
grad_left = max(grad_left , dabs(Fock_matrix_vartc_mo_tot(k,i)))
|
||||
grad_right = max(grad_right, dabs(Fock_matrix_vartc_mo_tot(i,k)))
|
||||
enddo
|
||||
enddo
|
||||
|
||||
grad_vartc = grad_left + grad_right
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
! ---
|
||||
|
||||
BEGIN_PROVIDER [ double precision, Fock_matrix_vartc_ao_tot, (ao_num, ao_num) ]
|
||||
|
||||
implicit none
|
||||
|
||||
call mo_to_ao_bi_ortho( Fock_matrix_vartc_mo_tot, size(Fock_matrix_vartc_mo_tot, 1) &
|
||||
, Fock_matrix_vartc_ao_tot, size(Fock_matrix_vartc_ao_tot, 1) )
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
! ---
|
||||
|
||||
BEGIN_PROVIDER [ double precision, Fock_matrix_vartc_mo_tot, (mo_num,mo_num) ]
|
||||
&BEGIN_PROVIDER [ double precision, Fock_matrix_vartc_diag_mo_tot, (mo_num)]
|
||||
|
||||
implicit none
|
||||
integer :: i, j, n
|
||||
|
||||
if(elec_alpha_num == elec_beta_num) then
|
||||
Fock_matrix_vartc_mo_tot = Fock_matrix_vartc_mo_alpha
|
||||
else
|
||||
|
||||
do j = 1, elec_beta_num
|
||||
! F-K
|
||||
do i = 1, elec_beta_num !CC
|
||||
Fock_matrix_vartc_mo_tot(i,j) = 0.5d0*(Fock_matrix_vartc_mo_alpha(i,j)+Fock_matrix_vartc_mo_beta(i,j))&
|
||||
- (Fock_matrix_vartc_mo_beta(i,j) - Fock_matrix_vartc_mo_alpha(i,j))
|
||||
enddo
|
||||
! F+K/2
|
||||
do i = elec_beta_num+1, elec_alpha_num !CA
|
||||
Fock_matrix_vartc_mo_tot(i,j) = 0.5d0*(Fock_matrix_vartc_mo_alpha(i,j)+Fock_matrix_vartc_mo_beta(i,j))&
|
||||
+ 0.5d0*(Fock_matrix_vartc_mo_beta(i,j) - Fock_matrix_vartc_mo_alpha(i,j))
|
||||
enddo
|
||||
! F
|
||||
do i = elec_alpha_num+1, mo_num !CV
|
||||
Fock_matrix_vartc_mo_tot(i,j) = 0.5d0*(Fock_matrix_vartc_mo_alpha(i,j)+Fock_matrix_vartc_mo_beta(i,j))
|
||||
enddo
|
||||
enddo
|
||||
|
||||
do j = elec_beta_num+1, elec_alpha_num
|
||||
! F+K/2
|
||||
do i = 1, elec_beta_num !AC
|
||||
Fock_matrix_vartc_mo_tot(i,j) = 0.5d0*(Fock_matrix_vartc_mo_alpha(i,j)+Fock_matrix_vartc_mo_beta(i,j))&
|
||||
+ 0.5d0*(Fock_matrix_vartc_mo_beta(i,j) - Fock_matrix_vartc_mo_alpha(i,j))
|
||||
enddo
|
||||
! F
|
||||
do i = elec_beta_num+1, elec_alpha_num !AA
|
||||
Fock_matrix_vartc_mo_tot(i,j) = 0.5d0*(Fock_matrix_vartc_mo_alpha(i,j)+Fock_matrix_vartc_mo_beta(i,j))
|
||||
enddo
|
||||
! F-K/2
|
||||
do i = elec_alpha_num+1, mo_num !AV
|
||||
Fock_matrix_vartc_mo_tot(i,j) = 0.5d0*(Fock_matrix_vartc_mo_alpha(i,j)+Fock_matrix_vartc_mo_beta(i,j))&
|
||||
- 0.5d0*(Fock_matrix_vartc_mo_beta(i,j) - Fock_matrix_vartc_mo_alpha(i,j))
|
||||
enddo
|
||||
enddo
|
||||
|
||||
do j = elec_alpha_num+1, mo_num
|
||||
! F
|
||||
do i = 1, elec_beta_num !VC
|
||||
Fock_matrix_vartc_mo_tot(i,j) = 0.5d0*(Fock_matrix_vartc_mo_alpha(i,j)+Fock_matrix_vartc_mo_beta(i,j))
|
||||
enddo
|
||||
! F-K/2
|
||||
do i = elec_beta_num+1, elec_alpha_num !VA
|
||||
Fock_matrix_vartc_mo_tot(i,j) = 0.5d0*(Fock_matrix_vartc_mo_alpha(i,j)+Fock_matrix_vartc_mo_beta(i,j))&
|
||||
- 0.5d0*(Fock_matrix_vartc_mo_beta(i,j) - Fock_matrix_vartc_mo_alpha(i,j))
|
||||
enddo
|
||||
! F+K
|
||||
do i = elec_alpha_num+1, mo_num !VV
|
||||
Fock_matrix_vartc_mo_tot(i,j) = 0.5d0*(Fock_matrix_vartc_mo_alpha(i,j)+Fock_matrix_vartc_mo_beta(i,j)) &
|
||||
+ (Fock_matrix_vartc_mo_beta(i,j) - Fock_matrix_vartc_mo_alpha(i,j))
|
||||
enddo
|
||||
enddo
|
||||
if(three_body_h_tc)then
|
||||
! C-O
|
||||
do j = 1, elec_beta_num
|
||||
do i = elec_beta_num+1, elec_alpha_num
|
||||
Fock_matrix_vartc_mo_tot(i,j) += 0.5d0*(fock_a_tot_3e_bi_orth(i,j) + fock_b_tot_3e_bi_orth(i,j))
|
||||
Fock_matrix_vartc_mo_tot(j,i) += 0.5d0*(fock_a_tot_3e_bi_orth(j,i) + fock_b_tot_3e_bi_orth(j,i))
|
||||
enddo
|
||||
enddo
|
||||
! C-V
|
||||
do j = 1, elec_beta_num
|
||||
do i = elec_alpha_num+1, mo_num
|
||||
Fock_matrix_vartc_mo_tot(i,j) += 0.5d0*(fock_a_tot_3e_bi_orth(i,j) + fock_b_tot_3e_bi_orth(i,j))
|
||||
Fock_matrix_vartc_mo_tot(j,i) += 0.5d0*(fock_a_tot_3e_bi_orth(j,i) + fock_b_tot_3e_bi_orth(j,i))
|
||||
enddo
|
||||
enddo
|
||||
! O-V
|
||||
do j = elec_beta_num+1, elec_alpha_num
|
||||
do i = elec_alpha_num+1, mo_num
|
||||
Fock_matrix_vartc_mo_tot(i,j) += 0.5d0*(fock_a_tot_3e_bi_orth(i,j) + fock_b_tot_3e_bi_orth(i,j))
|
||||
Fock_matrix_vartc_mo_tot(j,i) += 0.5d0*(fock_a_tot_3e_bi_orth(j,i) + fock_b_tot_3e_bi_orth(j,i))
|
||||
enddo
|
||||
enddo
|
||||
endif
|
||||
|
||||
endif
|
||||
|
||||
do i = 1, mo_num
|
||||
Fock_matrix_vartc_diag_mo_tot(i) = Fock_matrix_vartc_mo_tot(i,i)
|
||||
enddo
|
||||
|
||||
if(frozen_orb_scf)then
|
||||
integer :: iorb, jorb
|
||||
do i = 1, n_core_orb
|
||||
iorb = list_core(i)
|
||||
do j = 1, n_act_orb
|
||||
jorb = list_act(j)
|
||||
Fock_matrix_vartc_mo_tot(iorb,jorb) = 0.d0
|
||||
Fock_matrix_vartc_mo_tot(jorb,iorb) = 0.d0
|
||||
enddo
|
||||
enddo
|
||||
endif
|
||||
|
||||
if(no_oa_or_av_opt)then
|
||||
do i = 1, n_act_orb
|
||||
iorb = list_act(i)
|
||||
do j = 1, n_inact_orb
|
||||
jorb = list_inact(j)
|
||||
Fock_matrix_vartc_mo_tot(iorb,jorb) = 0.d0
|
||||
Fock_matrix_vartc_mo_tot(jorb,iorb) = 0.d0
|
||||
enddo
|
||||
do j = 1, n_virt_orb
|
||||
jorb = list_virt(j)
|
||||
Fock_matrix_vartc_mo_tot(iorb,jorb) = 0.d0
|
||||
Fock_matrix_vartc_mo_tot(jorb,iorb) = 0.d0
|
||||
enddo
|
||||
do j = 1, n_core_orb
|
||||
jorb = list_core(j)
|
||||
Fock_matrix_vartc_mo_tot(iorb,jorb) = 0.d0
|
||||
Fock_matrix_vartc_mo_tot(jorb,iorb) = 0.d0
|
||||
enddo
|
||||
enddo
|
||||
endif
|
||||
|
||||
!call check_sym(Fock_matrix_vartc_mo_tot, mo_num)
|
||||
!do i = 1, mo_num
|
||||
! write(*,'(100(F15.8, I4))') Fock_matrix_vartc_mo_tot(i,:)
|
||||
!enddo
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
! ---
|
||||
|
||||
|
|
@ -1,391 +0,0 @@
|
|||
|
||||
! ---
|
||||
|
||||
BEGIN_PROVIDER [ double precision, tc_scf_dm_in_r, (n_points_final_grid) ]
|
||||
|
||||
implicit none
|
||||
integer :: i, j
|
||||
|
||||
tc_scf_dm_in_r = 0.d0
|
||||
do i = 1, n_points_final_grid
|
||||
do j = 1, elec_beta_num
|
||||
tc_scf_dm_in_r(i) += mos_r_in_r_array(j,i) * mos_l_in_r_array(j,i)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
! ---
|
||||
|
||||
BEGIN_PROVIDER [ double precision, w_sum_in_r, (n_points_final_grid, 3)]
|
||||
|
||||
implicit none
|
||||
integer :: ipoint, j, xi
|
||||
|
||||
w_sum_in_r = 0.d0
|
||||
do j = 1, elec_beta_num
|
||||
do xi = 1, 3
|
||||
do ipoint = 1, n_points_final_grid
|
||||
!w_sum_in_r(ipoint,xi) += x_W_ki_bi_ortho_erf_rk(ipoint,xi,j,j)
|
||||
w_sum_in_r(ipoint,xi) += x_W_ki_bi_ortho_erf_rk_diag(ipoint,xi,j)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
! ---
|
||||
|
||||
BEGIN_PROVIDER [ double precision, ww_sum_in_r, (n_points_final_grid, 3)]
|
||||
|
||||
implicit none
|
||||
integer :: ipoint, j, xi
|
||||
double precision :: tmp
|
||||
|
||||
ww_sum_in_r = 0.d0
|
||||
do j = 1, elec_beta_num
|
||||
do xi = 1, 3
|
||||
do ipoint = 1, n_points_final_grid
|
||||
tmp = x_W_ki_bi_ortho_erf_rk_diag(ipoint,xi,j)
|
||||
ww_sum_in_r(ipoint,xi) += tmp * tmp
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
! ---
|
||||
|
||||
BEGIN_PROVIDER [ double precision, W1_r_in_r, (n_points_final_grid, 3, mo_num)]
|
||||
|
||||
implicit none
|
||||
integer :: i, j, xi, ipoint
|
||||
|
||||
! TODO: call lapack
|
||||
|
||||
W1_r_in_r = 0.d0
|
||||
do i = 1, mo_num
|
||||
do j = 1, elec_beta_num
|
||||
do xi = 1, 3
|
||||
do ipoint = 1, n_points_final_grid
|
||||
W1_r_in_r(ipoint,xi,i) += mos_r_in_r_array_transp(ipoint,j) * x_W_ki_bi_ortho_erf_rk(ipoint,xi,j,i)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
! ---
|
||||
|
||||
BEGIN_PROVIDER [ double precision, W1_l_in_r, (n_points_final_grid, 3, mo_num)]
|
||||
|
||||
implicit none
|
||||
integer :: i, j, xi, ipoint
|
||||
|
||||
! TODO: call lapack
|
||||
|
||||
W1_l_in_r = 0.d0
|
||||
do i = 1, mo_num
|
||||
do j = 1, elec_beta_num
|
||||
do xi = 1, 3
|
||||
do ipoint = 1, n_points_final_grid
|
||||
W1_l_in_r(ipoint,xi,i) += mos_l_in_r_array_transp(ipoint,j) * x_W_ki_bi_ortho_erf_rk(ipoint,xi,i,j)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
! ---
|
||||
|
||||
BEGIN_PROVIDER [ double precision, W1_in_r, (n_points_final_grid, 3)]
|
||||
|
||||
implicit none
|
||||
integer :: j, xi, ipoint
|
||||
|
||||
! TODO: call lapack
|
||||
|
||||
W1_in_r = 0.d0
|
||||
do j = 1, elec_beta_num
|
||||
do xi = 1, 3
|
||||
do ipoint = 1, n_points_final_grid
|
||||
W1_in_r(ipoint,xi) += W1_l_in_r(ipoint,xi,j) * mos_r_in_r_array_transp(ipoint,j)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
! ---
|
||||
|
||||
BEGIN_PROVIDER [ double precision, W1_diag_in_r, (n_points_final_grid, 3)]
|
||||
|
||||
implicit none
|
||||
integer :: j, xi, ipoint
|
||||
|
||||
! TODO: call lapack
|
||||
|
||||
W1_diag_in_r = 0.d0
|
||||
do j = 1, elec_beta_num
|
||||
do xi = 1, 3
|
||||
do ipoint = 1, n_points_final_grid
|
||||
W1_diag_in_r(ipoint,xi) += mos_r_in_r_array_transp(ipoint,j) * mos_l_in_r_array_transp(ipoint,j) * x_W_ki_bi_ortho_erf_rk_diag(ipoint,xi,j)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
! ---
|
||||
|
||||
BEGIN_PROVIDER [ double precision, v_sum_in_r, (n_points_final_grid, 3)]
|
||||
|
||||
implicit none
|
||||
integer :: i, j, xi, ipoint
|
||||
|
||||
! TODO: call lapack
|
||||
v_sum_in_r = 0.d0
|
||||
do i = 1, elec_beta_num
|
||||
do j = 1, elec_beta_num
|
||||
do xi = 1, 3
|
||||
do ipoint = 1, n_points_final_grid
|
||||
v_sum_in_r(ipoint,xi) += x_W_ki_bi_ortho_erf_rk(ipoint,xi,i,j) * x_W_ki_bi_ortho_erf_rk(ipoint,xi,j,i)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
! ---
|
||||
|
||||
BEGIN_PROVIDER [ double precision, W1_W1_r_in_r, (n_points_final_grid, 3, mo_num)]
|
||||
|
||||
implicit none
|
||||
integer :: i, m, xi, ipoint
|
||||
|
||||
! TODO: call lapack
|
||||
|
||||
W1_W1_r_in_r = 0.d0
|
||||
do i = 1, mo_num
|
||||
do m = 1, elec_beta_num
|
||||
do xi = 1, 3
|
||||
do ipoint = 1, n_points_final_grid
|
||||
W1_W1_r_in_r(ipoint,xi,i) += x_W_ki_bi_ortho_erf_rk(ipoint,xi,m,i) * W1_r_in_r(ipoint,xi,m)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
! ---
|
||||
|
||||
BEGIN_PROVIDER [ double precision, W1_W1_l_in_r, (n_points_final_grid, 3, mo_num)]
|
||||
|
||||
implicit none
|
||||
integer :: i, j, xi, ipoint
|
||||
|
||||
! TODO: call lapack
|
||||
|
||||
W1_W1_l_in_r = 0.d0
|
||||
do i = 1, mo_num
|
||||
do j = 1, elec_beta_num
|
||||
do xi = 1, 3
|
||||
do ipoint = 1, n_points_final_grid
|
||||
W1_W1_l_in_r(ipoint,xi,i) += x_W_ki_bi_ortho_erf_rk(ipoint,xi,i,j) * W1_l_in_r(ipoint,xi,j)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
! ---
|
||||
|
||||
subroutine direct_term_imj_bi_ortho(a, i, integral)
|
||||
|
||||
BEGIN_DOC
|
||||
! computes sum_(j,m = 1, elec_beta_num) < a m j | i m j > with bi ortho mos
|
||||
END_DOC
|
||||
|
||||
implicit none
|
||||
integer, intent(in) :: i, a
|
||||
double precision, intent(out) :: integral
|
||||
|
||||
integer :: ipoint, xi
|
||||
double precision :: weight, tmp
|
||||
|
||||
integral = 0.d0
|
||||
do xi = 1, 3
|
||||
do ipoint = 1, n_points_final_grid
|
||||
weight = final_weight_at_r_vector(ipoint)
|
||||
!integral += ( mos_l_in_r_array(a,ipoint) * mos_r_in_r_array(i,ipoint) * w_sum_in_r(ipoint,xi) * w_sum_in_r(ipoint,xi) &
|
||||
! + 2.d0 * tc_scf_dm_in_r(ipoint) * w_sum_in_r(ipoint,xi) * x_W_ki_bi_ortho_erf_rk(ipoint,xi,a,i) ) * weight
|
||||
|
||||
tmp = w_sum_in_r(ipoint,xi)
|
||||
|
||||
integral += ( mos_l_in_r_array_transp(ipoint,a) * mos_r_in_r_array_transp(ipoint,i) * tmp * tmp &
|
||||
+ 2.d0 * tc_scf_dm_in_r(ipoint) * tmp * x_W_ki_bi_ortho_erf_rk(ipoint,xi,a,i) &
|
||||
) * weight
|
||||
enddo
|
||||
enddo
|
||||
|
||||
end
|
||||
|
||||
! ---
|
||||
|
||||
subroutine exch_term_jmi_bi_ortho(a, i, integral)
|
||||
|
||||
BEGIN_DOC
|
||||
! computes sum_(j,m = 1, elec_beta_num) < a m j | j m i > with bi ortho mos
|
||||
END_DOC
|
||||
|
||||
implicit none
|
||||
integer, intent(in) :: i, a
|
||||
double precision, intent(out) :: integral
|
||||
|
||||
integer :: ipoint, xi, j
|
||||
double precision :: weight, tmp
|
||||
|
||||
integral = 0.d0
|
||||
do xi = 1, 3
|
||||
do ipoint = 1, n_points_final_grid
|
||||
weight = final_weight_at_r_vector(ipoint)
|
||||
|
||||
tmp = 0.d0
|
||||
do j = 1, elec_beta_num
|
||||
tmp = tmp + x_W_ki_bi_ortho_erf_rk(ipoint,xi,a,j) * x_W_ki_bi_ortho_erf_rk(ipoint,xi,j,i)
|
||||
enddo
|
||||
|
||||
integral += ( mos_l_in_r_array_transp(ipoint,a) * W1_r_in_r(ipoint,xi,i) * w_sum_in_r(ipoint,xi) &
|
||||
+ tc_scf_dm_in_r(ipoint) * tmp &
|
||||
+ mos_r_in_r_array_transp(ipoint,i) * W1_l_in_r(ipoint,xi,a) * w_sum_in_r(ipoint,xi) &
|
||||
) * weight
|
||||
|
||||
enddo
|
||||
enddo
|
||||
|
||||
end
|
||||
|
||||
! ---
|
||||
|
||||
subroutine exch_term_ijm_bi_ortho(a, i, integral)
|
||||
|
||||
BEGIN_DOC
|
||||
! computes sum_(j,m = 1, elec_beta_num) < a m j | i j m > with bi ortho mos
|
||||
END_DOC
|
||||
|
||||
implicit none
|
||||
integer, intent(in) :: i, a
|
||||
double precision, intent(out) :: integral
|
||||
|
||||
integer :: ipoint, xi
|
||||
double precision :: weight
|
||||
|
||||
integral = 0.d0
|
||||
do xi = 1, 3
|
||||
do ipoint = 1, n_points_final_grid
|
||||
weight = final_weight_at_r_vector(ipoint)
|
||||
|
||||
integral += ( mos_l_in_r_array_transp(ipoint,a) * mos_r_in_r_array_transp(ipoint,i) * v_sum_in_r(ipoint,xi) &
|
||||
+ 2.d0 * x_W_ki_bi_ortho_erf_rk(ipoint,xi,a,i) * W1_in_r(ipoint,xi) &
|
||||
) * weight
|
||||
|
||||
enddo
|
||||
enddo
|
||||
|
||||
end
|
||||
|
||||
! ---
|
||||
|
||||
subroutine direct_term_ijj_bi_ortho(a, i, integral)
|
||||
|
||||
BEGIN_DOC
|
||||
! computes sum_(j = 1, elec_beta_num) < a j j | i j j > with bi ortho mos
|
||||
END_DOC
|
||||
|
||||
implicit none
|
||||
integer, intent(in) :: i, a
|
||||
double precision, intent(out) :: integral
|
||||
|
||||
integer :: ipoint, xi
|
||||
double precision :: weight
|
||||
|
||||
integral = 0.d0
|
||||
do xi = 1, 3
|
||||
do ipoint = 1, n_points_final_grid
|
||||
weight = final_weight_at_r_vector(ipoint)
|
||||
|
||||
integral += ( mos_l_in_r_array_transp(ipoint,a) * mos_r_in_r_array_transp(ipoint,i) * ww_sum_in_r(ipoint,xi) &
|
||||
+ 2.d0 * W1_diag_in_r(ipoint, xi) * x_W_ki_bi_ortho_erf_rk(ipoint,xi,a,i) &
|
||||
) * weight
|
||||
enddo
|
||||
enddo
|
||||
|
||||
end
|
||||
|
||||
! ---
|
||||
|
||||
subroutine cyclic_term_jim_bi_ortho(a, i, integral)
|
||||
|
||||
BEGIN_DOC
|
||||
! computes sum_(j,m = 1, elec_beta_num) < a m j | j i m > with bi ortho mos
|
||||
END_DOC
|
||||
|
||||
implicit none
|
||||
integer, intent(in) :: i, a
|
||||
double precision, intent(out) :: integral
|
||||
|
||||
integer :: ipoint, xi
|
||||
double precision :: weight
|
||||
|
||||
integral = 0.d0
|
||||
do xi = 1, 3
|
||||
do ipoint = 1, n_points_final_grid
|
||||
weight = final_weight_at_r_vector(ipoint)
|
||||
|
||||
integral += ( mos_l_in_r_array_transp(ipoint,a) * W1_W1_r_in_r(ipoint,xi,i) &
|
||||
+ W1_W1_l_in_r(ipoint,xi,a) * mos_r_in_r_array_transp(ipoint,i) &
|
||||
+ W1_l_in_r(ipoint,xi,a) * W1_r_in_r(ipoint,xi,i) &
|
||||
) * weight
|
||||
|
||||
enddo
|
||||
enddo
|
||||
|
||||
end
|
||||
|
||||
! ---
|
||||
|
||||
subroutine cyclic_term_mji_bi_ortho(a, i, integral)
|
||||
|
||||
BEGIN_DOC
|
||||
! computes sum_(j,m = 1, elec_beta_num) < a m j | m j i > with bi ortho mos
|
||||
END_DOC
|
||||
|
||||
implicit none
|
||||
integer, intent(in) :: i, a
|
||||
double precision, intent(out) :: integral
|
||||
|
||||
integer :: ipoint, xi
|
||||
double precision :: weight
|
||||
|
||||
integral = 0.d0
|
||||
do xi = 1, 3
|
||||
do ipoint = 1, n_points_final_grid
|
||||
weight = final_weight_at_r_vector(ipoint)
|
||||
|
||||
integral += ( mos_l_in_r_array_transp(ipoint,a) * W1_W1_r_in_r(ipoint,xi,i) &
|
||||
+ W1_l_in_r(ipoint,xi,a) * W1_r_in_r(ipoint,xi,i) &
|
||||
+ W1_W1_l_in_r(ipoint,xi,a) * mos_r_in_r_array_transp(ipoint,i) &
|
||||
) * weight
|
||||
|
||||
enddo
|
||||
enddo
|
||||
|
||||
end
|
||||
|
||||
! ---
|
||||
|
||||
|
|
@ -1,318 +0,0 @@
|
|||
BEGIN_PROVIDER [integer , m_max_sm_7]
|
||||
&BEGIN_PROVIDER [integer , n_max_sm_7]
|
||||
&BEGIN_PROVIDER [integer , o_max_sm_7]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! maximum value of the "m", "n" and "o" integer in the Jastrow function as in Eq. (4)
|
||||
! of Schmidt,Moskowitz, JCP, 93, 4172 (1990) for the SM_7 version of Table IV
|
||||
END_DOC
|
||||
m_max_sm_7 = 4
|
||||
n_max_sm_7 = 0
|
||||
o_max_sm_7 = 4
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [integer , m_max_sm_9]
|
||||
&BEGIN_PROVIDER [integer , n_max_sm_9]
|
||||
&BEGIN_PROVIDER [integer , o_max_sm_9]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! maximum value of the "m", "n" and "o" integer in the Jastrow function as in Eq. (4)
|
||||
! of Schmidt,Moskowitz, JCP, 93, 4172 (1990) for the SM_9 version of Table IV
|
||||
END_DOC
|
||||
m_max_sm_9 = 4
|
||||
n_max_sm_9 = 2
|
||||
o_max_sm_9 = 4
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
BEGIN_PROVIDER [integer , m_max_sm_17]
|
||||
&BEGIN_PROVIDER [integer , n_max_sm_17]
|
||||
&BEGIN_PROVIDER [integer , o_max_sm_17]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! maximum value of the "m", "n" and "o" integer in the Jastrow function as in Eq. (4)
|
||||
! of Schmidt,Moskowitz, JCP, 93, 4172 (1990) for the SM_17 version of Table IV
|
||||
END_DOC
|
||||
m_max_sm_17 = 6
|
||||
n_max_sm_17 = 2
|
||||
o_max_sm_17 = 6
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
BEGIN_PROVIDER [ double precision, c_mn_o_sm_7, (0:m_max_sm_7,0:n_max_sm_7,0:o_max_sm_7,2:10)]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
!
|
||||
!c_mn_o_7(0:4,0:4,2:10) = coefficient for the SM_7 correlation factor as given is Table IV of
|
||||
! Schmidt,Moskowitz, JCP, 93, 4172 (1990)
|
||||
! the first index (0:4) is the "m" integer for the 1e part
|
||||
! the second index(0:0) is the "n" integer for the 1e part WHICH IS ALWAYS SET TO 0 FOR SM_7
|
||||
! the third index (0:4) is the "o" integer for the 2e part
|
||||
! the fourth index (2:10) is the nuclear charge of the atom
|
||||
END_DOC
|
||||
c_mn_o_sm_7 = 0.d0
|
||||
integer :: i
|
||||
do i = 2, 10 ! loop over nuclear charge
|
||||
c_mn_o_sm_7(0,0,1,i) = 0.5d0 ! all the linear terms are set to 1/2 to satisfy the anti-parallel spin condition
|
||||
enddo
|
||||
! He atom
|
||||
! two electron terms
|
||||
c_mn_o_sm_7(0,0,2,2) = 0.50516d0
|
||||
c_mn_o_sm_7(0,0,3,2) = -0.19313d0
|
||||
c_mn_o_sm_7(0,0,4,2) = 0.30276d0
|
||||
! one-electron terms
|
||||
c_mn_o_sm_7(2,0,0,2) = -0.16995d0
|
||||
c_mn_o_sm_7(3,0,0,2) = -0.34505d0
|
||||
c_mn_o_sm_7(4,0,0,2) = -0.54777d0
|
||||
! Ne atom
|
||||
! two electron terms
|
||||
c_mn_o_sm_7(0,0,2,10) = -0.792d0
|
||||
c_mn_o_sm_7(0,0,3,10) = 1.05232d0
|
||||
c_mn_o_sm_7(0,0,4,10) = -0.65615d0
|
||||
! one-electron terms
|
||||
c_mn_o_sm_7(2,0,0,10) = -0.13312d0
|
||||
c_mn_o_sm_7(3,0,0,10) = -0.00131d0
|
||||
c_mn_o_sm_7(4,0,0,10) = 0.09083d0
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ double precision, c_mn_o_sm_9, (0:m_max_sm_9,0:n_max_sm_9,0:o_max_sm_9,2:10)]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
!
|
||||
!c_mn_o_9(0:4,0:4,2:10) = coefficient for the SM_9 correlation factor as given is Table IV of
|
||||
! Schmidt,Moskowitz, JCP, 93, 4172 (1990)
|
||||
! the first index (0:4) is the "m" integer for the 1e part
|
||||
! the second index(0:0) is the "n" integer for the 1e part WHICH IS ALWAYS SET TO 0 FOR SM_9
|
||||
! the third index (0:4) is the "o" integer for the 2e part
|
||||
! the fourth index (2:10) is the nuclear charge of the atom
|
||||
END_DOC
|
||||
c_mn_o_sm_9 = 0.d0
|
||||
integer :: i
|
||||
do i = 2, 10 ! loop over nuclear charge
|
||||
c_mn_o_sm_9(0,0,1,i) = 0.5d0 ! all the linear terms are set to 1/2 to satisfy the anti-parallel spin condition
|
||||
enddo
|
||||
! He atom
|
||||
! two electron terms
|
||||
c_mn_o_sm_9(0,0,2,2) = 0.50516d0
|
||||
c_mn_o_sm_9(0,0,3,2) = -0.19313d0
|
||||
c_mn_o_sm_9(0,0,4,2) = 0.30276d0
|
||||
! one-electron terms
|
||||
c_mn_o_sm_9(2,0,0,2) = -0.16995d0
|
||||
c_mn_o_sm_9(3,0,0,2) = -0.34505d0
|
||||
c_mn_o_sm_9(4,0,0,2) = -0.54777d0
|
||||
! Ne atom
|
||||
! two electron terms
|
||||
c_mn_o_sm_9(0,0,2,10) = -0.792d0
|
||||
c_mn_o_sm_9(0,0,3,10) = 1.05232d0
|
||||
c_mn_o_sm_9(0,0,4,10) = -0.65615d0
|
||||
! one-electron terms
|
||||
c_mn_o_sm_9(2,0,0,10) = -0.13312d0
|
||||
c_mn_o_sm_9(3,0,0,10) = -0.00131d0
|
||||
c_mn_o_sm_9(4,0,0,10) = 0.09083d0
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ double precision, c_mn_o_sm_17, (0:m_max_sm_17,0:n_max_sm_17,0:o_max_sm_17,2:10)]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
!
|
||||
!c_mn_o_17(0:4,0:4,2:10) = coefficient for the SM_17 correlation factor as given is Table IV of
|
||||
! Schmidt,Moskowitz, JCP, 93, 4172 (1990)
|
||||
! the first index (0:4) is the "m" integer for the 1e part
|
||||
! the second index(0:0) is the "n" integer for the 1e part WHICH IS ALWAYS SET TO 0 FOR SM_17
|
||||
! the third index (0:4) is the "o" integer for the 2e part
|
||||
! the fourth index (2:10) is the nuclear charge of the atom
|
||||
END_DOC
|
||||
c_mn_o_sm_17 = 0.d0
|
||||
integer :: i
|
||||
do i = 2, 10 ! loop over nuclear charge
|
||||
c_mn_o_sm_17(0,0,1,i) = 0.5d0 ! all the linear terms are set to 1/2 to satisfy the anti-parallel spin condition
|
||||
enddo
|
||||
! He atom
|
||||
! two electron terms
|
||||
c_mn_o_sm_17(0,0,2,2) = 0.09239d0
|
||||
c_mn_o_sm_17(0,0,3,2) = -0.38664d0
|
||||
c_mn_o_sm_17(0,0,4,2) = 0.95764d0
|
||||
! one-electron terms
|
||||
c_mn_o_sm_17(2,0,0,2) = 0.23208d0
|
||||
c_mn_o_sm_17(3,0,0,2) = -0.45032d0
|
||||
c_mn_o_sm_17(4,0,0,2) = 0.82777d0
|
||||
c_mn_o_sm_17(2,2,0,2) = -4.15388d0
|
||||
! ee-n terms
|
||||
c_mn_o_sm_17(2,0,2,2) = 0.80622d0
|
||||
c_mn_o_sm_17(2,2,2,2) = 10.19704d0
|
||||
c_mn_o_sm_17(4,0,2,2) = -4.96259d0
|
||||
c_mn_o_sm_17(2,0,4,2) = -1.35647d0
|
||||
c_mn_o_sm_17(4,2,2,2) = -5.90907d0
|
||||
c_mn_o_sm_17(6,0,2,2) = 0.90343d0
|
||||
c_mn_o_sm_17(4,0,4,2) = 5.50739d0
|
||||
c_mn_o_sm_17(2,2,4,2) = -0.03154d0
|
||||
c_mn_o_sm_17(2,0,6,2) = -1.1051860
|
||||
|
||||
|
||||
! Ne atom
|
||||
! two electron terms
|
||||
c_mn_o_sm_17(0,0,2,10) = -0.80909d0
|
||||
c_mn_o_sm_17(0,0,3,10) = -0.00219d0
|
||||
c_mn_o_sm_17(0,0,4,10) = 0.59188d0
|
||||
! one-electron terms
|
||||
c_mn_o_sm_17(2,0,0,10) = -0.00567d0
|
||||
c_mn_o_sm_17(3,0,0,10) = 0.14011d0
|
||||
c_mn_o_sm_17(4,0,0,10) = -0.05671d0
|
||||
c_mn_o_sm_17(2,2,0,10) = -3.33767d0
|
||||
! ee-n terms
|
||||
c_mn_o_sm_17(2,0,2,10) = 1.95067d0
|
||||
c_mn_o_sm_17(2,2,2,10) = 6.83340d0
|
||||
c_mn_o_sm_17(4,0,2,10) = -3.29231d0
|
||||
c_mn_o_sm_17(2,0,4,10) = -2.44998d0
|
||||
c_mn_o_sm_17(4,2,2,10) = -2.13029d0
|
||||
c_mn_o_sm_17(6,0,2,10) = 2.25768d0
|
||||
c_mn_o_sm_17(4,0,4,10) = 1.97951d0
|
||||
c_mn_o_sm_17(2,2,4,10) = -2.0924160
|
||||
c_mn_o_sm_17(2,0,6,10) = 0.35493d0
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ double precision, b_I_sm_90,(2:10)]
|
||||
&BEGIN_PROVIDER [ double precision, d_I_sm_90,(2:10)]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! "b_I" and "d_I" parameters of Eqs. (4) and (5) of Schmidt,Moskowitz, JCP, 93, 4172 (1990)
|
||||
END_DOC
|
||||
b_I_sm_90 = 1.d0
|
||||
d_I_sm_90 = 1.d0
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
subroutine get_full_sm_90_jastrow(r1,r2,rI,sm_j,i_charge, j_1e,j_2e,j_een,j_tot)
|
||||
implicit none
|
||||
double precision, intent(in) :: r1(3),r2(3),rI(3)
|
||||
integer, intent(in) :: sm_j, i_charge
|
||||
double precision, intent(out):: j_1e,j_2e,j_een,j_tot
|
||||
BEGIN_DOC
|
||||
! Jastrow function as in Eq. (4) of Schmidt,Moskowitz, JCP, 93, 4172 (1990)
|
||||
! the i_charge variable is the integer specifying the charge of the atom for the Jastrow
|
||||
! the sm_j integer variable represents the "quality" of the jastrow : sm_j = 7, 9, 17
|
||||
END_DOC
|
||||
double precision :: r_inucl,r_jnucl,r_ij,b_I, d_I
|
||||
b_I = b_I_sm_90(i_charge)
|
||||
d_I = d_I_sm_90(i_charge)
|
||||
call get_rescaled_variables_j_sm_90(r1,r2,rI,b_I,d_I,r_inucl,r_jnucl,r_ij)
|
||||
call jastrow_func_sm_90(r_inucl,r_jnucl,r_ij,sm_j,i_charge, j_1e,j_2e,j_een,j_tot)
|
||||
end
|
||||
|
||||
subroutine get_rescaled_variables_j_sm_90(r1,r2,rI,b_I,d_I,r_inucl,r_jnucl,r_ij)
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! rescaled variables of Eq. (5) and (6) of Schmidt,Moskowitz, JCP, 93, 4172 (1990)
|
||||
! the "b_I" and "d_I" parameters are the same as in Eqs. (5) and (6)
|
||||
END_DOC
|
||||
double precision, intent(in) :: r1(3),r2(3),rI(3)
|
||||
double precision, intent(in) :: b_I, d_I
|
||||
double precision, intent(out):: r_inucl,r_jnucl,r_ij
|
||||
double precision :: rin, rjn, rij
|
||||
integer :: i
|
||||
rin = 0.d0
|
||||
rjn = 0.d0
|
||||
rij = 0.d0
|
||||
do i = 1,3
|
||||
rin += (r1(i) - rI(i)) * (r1(i) - rI(i))
|
||||
rjn += (r2(i) - rI(i)) * (r2(i) - rI(i))
|
||||
rij += (r2(i) - r1(i)) * (r2(i) - r1(i))
|
||||
enddo
|
||||
rin = dsqrt(rin)
|
||||
rjn = dsqrt(rjn)
|
||||
rij = dsqrt(rij)
|
||||
r_inucl = b_I * rin/(1.d0 + b_I * rin)
|
||||
r_jnucl = b_I * rjn/(1.d0 + b_I * rjn)
|
||||
r_ij = d_I * rij/(1.d0 + b_I * rij)
|
||||
end
|
||||
|
||||
subroutine jastrow_func_sm_90(r_inucl,r_jnucl,r_ij,sm_j,i_charge, j_1e,j_2e,j_een,j_tot)
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Jastrow function as in Eq. (4) of Schmidt,Moskowitz, JCP, 93, 4172 (1990)
|
||||
! Here the r_inucl, r_jnucl are the rescaled variables as defined in Eq. (5) with "b_I"
|
||||
! r_ij is the rescaled variable as defined in Eq. (6) with "d_I"
|
||||
! the i_charge variable is the integer specifying the charge of the atom for the Jastrow
|
||||
! the sm_j integer variable represents the "quality" of the jastrow : sm_j = 7, 9, 17
|
||||
!
|
||||
! it returns the j_1e : sum of terms with "o" = "n" = 0, "m" /= 0,
|
||||
! j_2e : sum of terms with "m" = "n" = 0, "o" /= 0,
|
||||
! j_een : sum of terms with "m" /=0, "n" /= 0, "o" /= 0,
|
||||
! j_tot : the total sum
|
||||
END_DOC
|
||||
double precision, intent(in) :: r_inucl,r_jnucl,r_ij
|
||||
integer, intent(in) :: sm_j,i_charge
|
||||
double precision, intent(out):: j_1e,j_2e,j_een,j_tot
|
||||
j_1e = 0.D0
|
||||
j_2e = 0.D0
|
||||
j_een = 0.D0
|
||||
double precision :: delta_mn,jastrow_sm_90_atomic
|
||||
integer :: m,n,o
|
||||
BEGIN_TEMPLATE
|
||||
! pure 2e part
|
||||
n = 0
|
||||
m = 0
|
||||
if(sm_j == $X )then
|
||||
do o = 1, o_max_sm_$X
|
||||
if(dabs(c_mn_o_sm_$X(m,n,o,i_charge)).lt.1.d-10)cycle
|
||||
j_2e += c_mn_o_sm_$X(m,n,o,i_charge) * jastrow_sm_90_atomic(m,n,o,i_charge,r_inucl,r_jnucl,r_ij)
|
||||
enddo
|
||||
! else
|
||||
! print*,'sm_j = ',sm_j
|
||||
! print*,'not implemented, stop'
|
||||
! stop
|
||||
endif
|
||||
! pure one-e part
|
||||
o = 0
|
||||
if(sm_j == $X)then
|
||||
do n = 2, n_max_sm_$X
|
||||
do m = 2, m_max_sm_$X
|
||||
j_1e += c_mn_o_sm_$X(m,n,o,i_charge) * jastrow_sm_90_atomic(m,n,o,i_charge,r_inucl,r_jnucl,r_ij)
|
||||
enddo
|
||||
enddo
|
||||
! else
|
||||
! print*,'sm_j = ',sm_j
|
||||
! print*,'not implemented, stop'
|
||||
! stop
|
||||
endif
|
||||
! e-e-n part
|
||||
if(sm_j == $X)then
|
||||
do o = 1, o_max_sm_$X
|
||||
do m = 2, m_max_sm_$X
|
||||
do n = 2, n_max_sm_$X
|
||||
j_een += c_mn_o_sm_$X(m,n,o,i_charge) * jastrow_sm_90_atomic(m,n,o,i_charge,r_inucl,r_jnucl,r_ij)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
else
|
||||
! print*,'sm_j = ',sm_j
|
||||
! print*,'not implemented, stop'
|
||||
! stop
|
||||
endif
|
||||
j_tot = j_1e + j_2e + j_een
|
||||
SUBST [ X]
|
||||
7 ;;
|
||||
9 ;;
|
||||
17 ;;
|
||||
END_TEMPLATE
|
||||
end
|
||||
|
||||
double precision function jastrow_sm_90_atomic(m,n,o,i_charge,r_inucl,r_jnucl,r_ij)
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! contribution to the function of Eq. (4) of Schmidt,Moskowitz, JCP, 93, 4172 (1990)
|
||||
! for a given m,n,o and atom
|
||||
END_DOC
|
||||
double precision, intent(in) :: r_inucl,r_jnucl,r_ij
|
||||
integer , intent(in) :: m,n,o,i_charge
|
||||
double precision :: delta_mn
|
||||
if(m==n)then
|
||||
delta_mn = 0.5d0
|
||||
else
|
||||
delta_mn = 1.D0
|
||||
endif
|
||||
jastrow_sm_90_atomic = delta_mn * (r_inucl**m * r_jnucl**n + r_jnucl**m * r_inucl**n)*r_ij**o
|
||||
end
|
||||
|
|
@ -1,69 +0,0 @@
|
|||
program plot_j
|
||||
implicit none
|
||||
double precision :: r1(3),rI(3),r2(3)
|
||||
double precision :: r12,dx,xmax, j_1e,j_2e,j_een,j_tot
|
||||
double precision :: j_mu_F_x_j
|
||||
integer :: i,nx,m,i_charge,sm_j
|
||||
|
||||
character*(128) :: output
|
||||
integer :: i_unit_output_He_sm_7,i_unit_output_Ne_sm_7
|
||||
integer :: i_unit_output_He_sm_17,i_unit_output_Ne_sm_17
|
||||
integer :: getUnitAndOpen
|
||||
output='J_SM_7_He'
|
||||
i_unit_output_He_sm_7 = getUnitAndOpen(output,'w')
|
||||
output='J_SM_7_Ne'
|
||||
i_unit_output_Ne_sm_7 = getUnitAndOpen(output,'w')
|
||||
|
||||
output='J_SM_17_He'
|
||||
i_unit_output_He_sm_17 = getUnitAndOpen(output,'w')
|
||||
output='J_SM_17_Ne'
|
||||
i_unit_output_Ne_sm_17 = getUnitAndOpen(output,'w')
|
||||
|
||||
rI = 0.d0
|
||||
r1 = 0.d0
|
||||
r2 = 0.d0
|
||||
r1(1) = 1.5d0
|
||||
xmax = 20.d0
|
||||
r2(1) = -xmax*0.5d0
|
||||
nx = 1000
|
||||
dx = xmax/dble(nx)
|
||||
do i = 1, nx
|
||||
r12 = 0.d0
|
||||
do m = 1, 3
|
||||
r12 += (r1(m) - r2(m))*(r1(m) - r2(m))
|
||||
enddo
|
||||
r12 = dsqrt(r12)
|
||||
double precision :: jmu,env_nucl,jmu_env,jmu_scaled, jmu_scaled_env
|
||||
double precision :: b_I,d_I,r_inucl,r_jnucl,r_ij
|
||||
b_I = 1.D0
|
||||
d_I = 1.D0
|
||||
call get_rescaled_variables_j_sm_90(r1,r2,rI,b_I,d_I,r_inucl,r_jnucl,r_ij)
|
||||
jmu=j_mu_F_x_j(r12)
|
||||
jmu_scaled=j_mu_F_x_j(r_ij)
|
||||
jmu_env = jmu * env_nucl(r1) * env_nucl(r2)
|
||||
! jmu_scaled_env= jmu_scaled * (1.d0 - env_coef(1) * dexp(-env_expo(1)*r_inucl**2)) * (1.d0 - env_coef(1) * dexp(-env_expo(1)*r_jnucl**2))
|
||||
jmu_scaled_env= jmu_scaled * env_nucl(r1) * env_nucl(r2)
|
||||
! He
|
||||
i_charge = 2
|
||||
! SM 7 Jastrow
|
||||
sm_j = 7
|
||||
call get_full_sm_90_jastrow(r1,r2,rI,sm_j,i_charge, j_1e,j_2e,j_een,j_tot)
|
||||
write(i_unit_output_He_sm_7,'(100(F16.10,X))')r2(1),r12,j_mu_F_x_j(r12), j_1e,j_2e,j_een,j_tot,jmu_env,jmu_scaled,jmu_scaled_env
|
||||
! SM 17 Jastrow
|
||||
sm_j = 17
|
||||
call get_full_sm_90_jastrow(r1,r2,rI,sm_j,i_charge, j_1e,j_2e,j_een,j_tot)
|
||||
write(i_unit_output_He_sm_17,'(100(F16.10,X))')r2(1),r12,j_mu_F_x_j(r12), j_1e,j_2e,j_een,j_tot,jmu_env,jmu_scaled,jmu_scaled_env
|
||||
! Ne
|
||||
i_charge = 10
|
||||
! SM 7 Jastrow
|
||||
sm_j = 7
|
||||
call get_full_sm_90_jastrow(r1,r2,rI,sm_j,i_charge, j_1e,j_2e,j_een,j_tot)
|
||||
write(i_unit_output_Ne_sm_7,'(100(F16.10,X))')r2(1),r12,j_mu_F_x_j(r12), j_1e,j_2e,j_een,j_tot,jmu_env,jmu_scaled,jmu_scaled_env
|
||||
! SM 17 Jastrow
|
||||
sm_j = 17
|
||||
call get_full_sm_90_jastrow(r1,r2,rI,sm_j,i_charge, j_1e,j_2e,j_een,j_tot)
|
||||
write(i_unit_output_Ne_sm_17,'(100(F16.10,X))')r2(1),r12,j_mu_F_x_j(r12), j_1e,j_2e,j_een,j_tot,jmu_env,jmu_scaled,jmu_scaled_env
|
||||
r2(1) += dx
|
||||
enddo
|
||||
|
||||
end
|
||||
|
|
@ -1,59 +0,0 @@
|
|||
program print_fit_param
|
||||
|
||||
BEGIN_DOC
|
||||
! TODO : Put the documentation of the program here
|
||||
END_DOC
|
||||
|
||||
implicit none
|
||||
|
||||
my_grid_becke = .True.
|
||||
PROVIDE tc_grid1_a tc_grid1_r
|
||||
my_n_pt_r_grid = tc_grid1_r
|
||||
my_n_pt_a_grid = tc_grid1_a
|
||||
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
|
||||
|
||||
!call create_guess
|
||||
!call orthonormalize_mos
|
||||
|
||||
call main()
|
||||
|
||||
end
|
||||
|
||||
! ---
|
||||
|
||||
subroutine main()
|
||||
|
||||
implicit none
|
||||
integer :: i
|
||||
|
||||
mu_erf = 1.d0
|
||||
touch mu_erf
|
||||
|
||||
print *, ' fit for (1 - erf(x))^2'
|
||||
do i = 1, n_max_fit_slat
|
||||
print*, expo_gauss_1_erf_x_2(i), coef_gauss_1_erf_x_2(i)
|
||||
enddo
|
||||
|
||||
print *, ''
|
||||
print *, ' fit for [x * (1 - erf(x)) - 1/sqrt(pi) * exp(-x**2)]'
|
||||
do i = 1, n_max_fit_slat
|
||||
print *, expo_gauss_j_mu_x(i), 2.d0 * coef_gauss_j_mu_x(i)
|
||||
enddo
|
||||
|
||||
print *, ''
|
||||
print *, ' fit for [x * (1 - erf(x)) - 1/sqrt(pi) * exp(-x**2)]^2'
|
||||
do i = 1, n_max_fit_slat
|
||||
print *, expo_gauss_j_mu_x_2(i), 4.d0 * coef_gauss_j_mu_x_2(i)
|
||||
enddo
|
||||
|
||||
print *, ''
|
||||
print *, ' fit for [x * (1 - erf(x)) - 1/sqrt(pi) * exp(-x**2)] x [1 - erf(mu * r12)]'
|
||||
do i = 1, n_max_fit_slat
|
||||
print *, expo_gauss_j_mu_1_erf(i), 4.d0 * coef_gauss_j_mu_1_erf(i)
|
||||
enddo
|
||||
|
||||
return
|
||||
end subroutine main
|
||||
|
||||
! ---
|
||||
|
||||
|
|
@ -1,55 +0,0 @@
|
|||
program print_tcscf_energy
|
||||
|
||||
BEGIN_DOC
|
||||
! TODO : Put the documentation of the program here
|
||||
END_DOC
|
||||
|
||||
implicit none
|
||||
|
||||
print *, 'Hello world'
|
||||
my_grid_becke = .True.
|
||||
PROVIDE tc_grid1_a tc_grid1_r
|
||||
my_n_pt_r_grid = tc_grid1_r
|
||||
my_n_pt_a_grid = tc_grid1_a
|
||||
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
|
||||
|
||||
call main()
|
||||
|
||||
end
|
||||
|
||||
! ---
|
||||
|
||||
subroutine main()
|
||||
|
||||
implicit none
|
||||
double precision :: etc_tot, etc_1e, etc_2e, etc_3e
|
||||
|
||||
PROVIDE j2e_type mu_erf
|
||||
PROVIDE j1e_type j1e_coef j1e_expo
|
||||
PROVIDE env_type env_coef env_expo
|
||||
|
||||
print*, ' j2e_type = ', j2e_type
|
||||
print*, ' j1e_type = ', j1e_type
|
||||
print*, ' env_type = ', env_type
|
||||
|
||||
print*, ' mu_erf = ', mu_erf
|
||||
|
||||
etc_tot = TC_HF_energy
|
||||
etc_1e = TC_HF_one_e_energy
|
||||
etc_2e = TC_HF_two_e_energy
|
||||
etc_3e = 0.d0
|
||||
if(three_body_h_tc) then
|
||||
!etc_3e = diag_three_elem_hf
|
||||
etc_3e = tcscf_energy_3e_naive
|
||||
endif
|
||||
|
||||
print *, " E_TC = ", etc_tot
|
||||
print *, " E_1e = ", etc_1e
|
||||
print *, " E_2e = ", etc_2e
|
||||
print *, " E_3e = ", etc_3e
|
||||
|
||||
return
|
||||
end subroutine main
|
||||
|
||||
! ---
|
||||
|
||||
|
|
@ -61,7 +61,7 @@ subroutine rh_tcscf_diis()
|
|||
etc_tot = TC_HF_energy
|
||||
etc_1e = TC_HF_one_e_energy
|
||||
etc_2e = TC_HF_two_e_energy
|
||||
etc_3e = diag_three_elem_hf
|
||||
etc_3e = TC_HF_three_e_energy
|
||||
!tc_grad = grad_non_hermit
|
||||
er_DIIS = maxval(abs(FQS_SQF_mo))
|
||||
e_delta = dabs(etc_tot - e_save)
|
||||
|
|
@ -189,7 +189,7 @@ subroutine rh_tcscf_diis()
|
|||
etc_tot = TC_HF_energy
|
||||
etc_1e = TC_HF_one_e_energy
|
||||
etc_2e = TC_HF_two_e_energy
|
||||
etc_3e = diag_three_elem_hf
|
||||
etc_3e = TC_HF_three_e_energy
|
||||
!tc_grad = grad_non_hermit
|
||||
er_DIIS = maxval(abs(FQS_SQF_mo))
|
||||
e_delta = dabs(etc_tot - e_save)
|
||||
|
|
@ -234,7 +234,7 @@ subroutine rh_tcscf_diis()
|
|||
call unlock_io
|
||||
|
||||
if(er_delta .lt. 0.d0) then
|
||||
call ezfio_set_tc_scf_bitc_energy(etc_tot)
|
||||
call ezfio_set_tc_scf_tcscf_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'
|
||||
|
|
@ -263,7 +263,7 @@ subroutine rh_tcscf_diis()
|
|||
|
||||
deallocate(mo_r_coef_save, mo_l_coef_save, F_DIIS, E_DIIS)
|
||||
|
||||
call ezfio_set_tc_scf_bitc_energy(TC_HF_energy)
|
||||
call ezfio_set_tc_scf_tcscf_energy(TC_HF_energy)
|
||||
call ezfio_set_bi_ortho_mos_mo_l_coef(mo_l_coef)
|
||||
call ezfio_set_bi_ortho_mos_mo_r_coef(mo_r_coef)
|
||||
|
||||
|
|
|
|||
|
|
@ -1,129 +0,0 @@
|
|||
! ---
|
||||
|
||||
subroutine rh_tcscf_simple()
|
||||
|
||||
implicit none
|
||||
integer :: i, j, it, dim_DIIS
|
||||
double precision :: t0, t1
|
||||
double precision :: e_save, e_delta, rho_delta
|
||||
double precision :: etc_tot, etc_1e, etc_2e, etc_3e, tc_grad
|
||||
double precision :: er_DIIS
|
||||
double precision, allocatable :: rho_old(:,:), rho_new(:,:)
|
||||
|
||||
allocate(rho_old(ao_num,ao_num), rho_new(ao_num,ao_num))
|
||||
|
||||
it = 0
|
||||
e_save = 0.d0
|
||||
dim_DIIS = 0
|
||||
|
||||
! ---
|
||||
|
||||
if(.not. bi_ortho) then
|
||||
print *, ' grad_hermit = ', grad_hermit
|
||||
call save_good_hermit_tc_eigvectors
|
||||
TOUCH mo_coef
|
||||
call save_mos
|
||||
endif
|
||||
|
||||
! ---
|
||||
|
||||
if(bi_ortho) then
|
||||
|
||||
PROVIDE level_shift_tcscf
|
||||
PROVIDE mo_l_coef mo_r_coef
|
||||
|
||||
write(6, '(A4,1X, A16,1X, A16,1X, A16,1X, A16,1X, A16,1X, A16,1X, A16,1X, A16,1X, A4, 1X, A8)') &
|
||||
'====', '================', '================', '================', '================', '================' &
|
||||
, '================', '================', '================', '====', '========'
|
||||
|
||||
write(6, '(A4,1X, A16,1X, A16,1X, A16,1X, A16,1X, A16,1X, A16,1X, A16,1X, A16,1X, A4, 1X, A8)') &
|
||||
' it ', ' SCF TC Energy ', ' E(1e) ', ' E(2e) ', ' E(3e) ', ' energy diff ' &
|
||||
, ' gradient ', ' DIIS error ', ' level shift ', 'DIIS', ' WT (m)'
|
||||
|
||||
write(6, '(A4,1X, A16,1X, A16,1X, A16,1X, A16,1X, A16,1X, A16,1X, A16,1X, A16,1X, A4, 1X, A8)') &
|
||||
'====', '================', '================', '================', '================', '================' &
|
||||
, '================', '================', '================', '====', '========'
|
||||
|
||||
|
||||
! first iteration (HF orbitals)
|
||||
call wall_time(t0)
|
||||
|
||||
etc_tot = TC_HF_energy
|
||||
etc_1e = TC_HF_one_e_energy
|
||||
etc_2e = TC_HF_two_e_energy
|
||||
etc_3e = 0.d0
|
||||
if(three_body_h_tc) then
|
||||
etc_3e = diag_three_elem_hf
|
||||
endif
|
||||
tc_grad = grad_non_hermit
|
||||
er_DIIS = maxval(abs(FQS_SQF_mo))
|
||||
e_delta = dabs(etc_tot - e_save)
|
||||
e_save = etc_tot
|
||||
|
||||
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
|
||||
|
||||
do while(tc_grad .gt. dsqrt(thresh_tcscf))
|
||||
call wall_time(t0)
|
||||
|
||||
it += 1
|
||||
if(it > n_it_tcscf_max) then
|
||||
print *, ' max of TCSCF iterations is reached ', n_it_TCSCF_max
|
||||
stop
|
||||
endif
|
||||
|
||||
mo_l_coef = fock_tc_leigvec_ao
|
||||
mo_r_coef = fock_tc_reigvec_ao
|
||||
call ezfio_set_bi_ortho_mos_mo_l_coef(mo_l_coef)
|
||||
call ezfio_set_bi_ortho_mos_mo_r_coef(mo_r_coef)
|
||||
TOUCH mo_l_coef mo_r_coef
|
||||
|
||||
etc_tot = TC_HF_energy
|
||||
etc_1e = TC_HF_one_e_energy
|
||||
etc_2e = TC_HF_two_e_energy
|
||||
etc_3e = 0.d0
|
||||
if(three_body_h_tc) then
|
||||
etc_3e = diag_three_elem_hf
|
||||
endif
|
||||
tc_grad = grad_non_hermit
|
||||
er_DIIS = maxval(abs(FQS_SQF_mo))
|
||||
e_delta = dabs(etc_tot - e_save)
|
||||
e_save = etc_tot
|
||||
|
||||
call ezfio_set_tc_scf_bitc_energy(etc_tot)
|
||||
|
||||
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
|
||||
enddo
|
||||
|
||||
else
|
||||
|
||||
do while( (grad_hermit.gt.dsqrt(thresh_tcscf)) .and. (it.lt.n_it_tcscf_max) )
|
||||
print*,'grad_hermit = ',grad_hermit
|
||||
it += 1
|
||||
print *, 'iteration = ', it
|
||||
print *, '***'
|
||||
print *, 'TC HF total energy = ', TC_HF_energy
|
||||
print *, 'TC HF 1 e energy = ', TC_HF_one_e_energy
|
||||
print *, 'TC HF 2 e energy = ', TC_HF_two_e_energy
|
||||
print *, 'TC HF 3 body = ', diag_three_elem_hf
|
||||
print *, '***'
|
||||
print *, ''
|
||||
call save_good_hermit_tc_eigvectors
|
||||
TOUCH mo_coef
|
||||
call save_mos
|
||||
enddo
|
||||
|
||||
endif
|
||||
|
||||
print *, ' TCSCF Simple converged !'
|
||||
!call print_energy_and_mos(good_angles)
|
||||
|
||||
deallocate(rho_old, rho_new)
|
||||
|
||||
end
|
||||
|
||||
! ---
|
||||
|
||||
|
|
@ -1,89 +0,0 @@
|
|||
! ---
|
||||
|
||||
subroutine rh_vartcscf_simple()
|
||||
|
||||
implicit none
|
||||
integer :: i, j, it, dim_DIIS
|
||||
double precision :: t0, t1
|
||||
double precision :: e_save, e_delta, rho_delta
|
||||
double precision :: etc_tot, etc_1e, etc_2e, etc_3e
|
||||
double precision :: er_DIIS
|
||||
|
||||
|
||||
it = 0
|
||||
e_save = 0.d0
|
||||
dim_DIIS = 0
|
||||
|
||||
! ---
|
||||
|
||||
PROVIDE level_shift_tcscf
|
||||
PROVIDE mo_r_coef
|
||||
|
||||
write(6, '(A4,1X, A16,1X, A16,1X, A16,1X, A16,1X, A16,1X, A16,1X, A16,1X, A4, 1X, A8)') &
|
||||
'====', '================', '================', '================', '================', '================' &
|
||||
, '================', '================', '====', '========'
|
||||
write(6, '(A4,1X, A16,1X, A16,1X, A16,1X, A16,1X, A16,1X, A16,1X, A16,1X, A4, 1X, A8)') &
|
||||
' it ', ' SCF TC Energy ', ' E(1e) ', ' E(2e) ', ' E(3e) ', ' energy diff ' &
|
||||
, ' DIIS error ', ' level shift ', 'DIIS', ' WT (m)'
|
||||
write(6, '(A4,1X, A16,1X, A16,1X, A16,1X, A16,1X, A16,1X, A16,1X, A16,1X, A4, 1X, A8)') &
|
||||
'====', '================', '================', '================', '================', '================' &
|
||||
, '================', '================', '====', '========'
|
||||
|
||||
|
||||
! first iteration (HF orbitals)
|
||||
call wall_time(t0)
|
||||
|
||||
etc_tot = VARTC_HF_energy
|
||||
etc_1e = VARTC_HF_one_e_energy
|
||||
etc_2e = VARTC_HF_two_e_energy
|
||||
etc_3e = 0.d0
|
||||
if(three_body_h_tc) then
|
||||
etc_3e = diag_three_elem_hf
|
||||
endif
|
||||
er_DIIS = maxval(abs(FQS_SQF_mo))
|
||||
e_delta = dabs(etc_tot - e_save)
|
||||
e_save = etc_tot
|
||||
|
||||
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, 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
|
||||
|
||||
do while(er_DIIS .gt. dsqrt(thresh_tcscf))
|
||||
call wall_time(t0)
|
||||
|
||||
it += 1
|
||||
if(it > n_it_tcscf_max) then
|
||||
print *, ' max of TCSCF iterations is reached ', n_it_TCSCF_max
|
||||
stop
|
||||
endif
|
||||
|
||||
mo_r_coef = fock_vartc_eigvec_ao
|
||||
mo_l_coef = mo_r_coef
|
||||
call ezfio_set_bi_ortho_mos_mo_l_coef(mo_l_coef)
|
||||
call ezfio_set_bi_ortho_mos_mo_r_coef(mo_r_coef)
|
||||
TOUCH mo_l_coef mo_r_coef
|
||||
|
||||
etc_tot = VARTC_HF_energy
|
||||
etc_1e = VARTC_HF_one_e_energy
|
||||
etc_2e = VARTC_HF_two_e_energy
|
||||
etc_3e = 0.d0
|
||||
if(three_body_h_tc) then
|
||||
etc_3e = diag_three_elem_hf
|
||||
endif
|
||||
er_DIIS = maxval(abs(FQS_SQF_mo))
|
||||
e_delta = dabs(etc_tot - e_save)
|
||||
e_save = etc_tot
|
||||
|
||||
call ezfio_set_tc_scf_bitc_energy(etc_tot)
|
||||
|
||||
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, 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
|
||||
enddo
|
||||
|
||||
print *, ' VAR-TCSCF Simple converged !'
|
||||
|
||||
end
|
||||
|
||||
! ---
|
||||
|
||||
|
|
@ -1,369 +0,0 @@
|
|||
|
||||
! ---
|
||||
|
||||
program rotate_tcscf_orbitals
|
||||
|
||||
BEGIN_DOC
|
||||
! TODO : Rotate the bi-orthonormal orbitals in order to minimize left-right angles when degenerate
|
||||
END_DOC
|
||||
|
||||
implicit none
|
||||
|
||||
my_grid_becke = .True.
|
||||
PROVIDE tc_grid1_a tc_grid1_r
|
||||
my_n_pt_r_grid = tc_grid1_r
|
||||
my_n_pt_a_grid = tc_grid1_a
|
||||
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
|
||||
|
||||
bi_ortho = .True.
|
||||
touch bi_ortho
|
||||
|
||||
call minimize_tc_orb_angles()
|
||||
!call maximize_overlap()
|
||||
|
||||
end
|
||||
|
||||
! ---
|
||||
|
||||
subroutine maximize_overlap()
|
||||
|
||||
implicit none
|
||||
integer :: i, m, n
|
||||
double precision :: accu_d, accu_nd
|
||||
double precision, allocatable :: C(:,:), R(:,:), L(:,:), W(:,:), e(:)
|
||||
double precision, allocatable :: S(:,:)
|
||||
|
||||
n = ao_num
|
||||
m = mo_num
|
||||
|
||||
allocate(L(n,m), R(n,m), C(n,m), W(n,n), e(m))
|
||||
L = mo_l_coef
|
||||
R = mo_r_coef
|
||||
C = mo_coef
|
||||
W = ao_overlap
|
||||
|
||||
print*, ' fock matrix diag elements'
|
||||
do i = 1, m
|
||||
e(i) = Fock_matrix_tc_mo_tot(i,i)
|
||||
print*, e(i)
|
||||
enddo
|
||||
|
||||
! ---
|
||||
|
||||
print *, ' overlap before :'
|
||||
print *, ' '
|
||||
|
||||
allocate(S(m,m))
|
||||
|
||||
call LTxSxR(n, m, L, W, R, S)
|
||||
!print*, " L.T x R"
|
||||
!do i = 1, m
|
||||
! write(*, '(100(F16.10,X))') S(i,i)
|
||||
!enddo
|
||||
call LTxSxR(n, m, L, W, C, S)
|
||||
print*, " L.T x C"
|
||||
do i = 1, m
|
||||
write(*, '(100(F16.10,X))') S(i,:)
|
||||
enddo
|
||||
call LTxSxR(n, m, C, W, R, S)
|
||||
print*, " C.T x R"
|
||||
do i = 1, m
|
||||
write(*, '(100(F16.10,X))') S(i,:)
|
||||
enddo
|
||||
|
||||
deallocate(S)
|
||||
|
||||
! ---
|
||||
|
||||
call rotate_degen_eigvec_to_maximize_overlap(n, m, e, C, W, L, R)
|
||||
|
||||
! ---
|
||||
|
||||
print *, ' overlap after :'
|
||||
print *, ' '
|
||||
|
||||
allocate(S(m,m))
|
||||
|
||||
call LTxSxR(n, m, L, W, R, S)
|
||||
!print*, " L.T x R"
|
||||
!do i = 1, m
|
||||
! write(*, '(100(F16.10,X))') S(i,i)
|
||||
!enddo
|
||||
call LTxSxR(n, m, L, W, C, S)
|
||||
print*, " L.T x C"
|
||||
do i = 1, m
|
||||
write(*, '(100(F16.10,X))') S(i,:)
|
||||
enddo
|
||||
call LTxSxR(n, m, C, W, R, S)
|
||||
print*, " C.T x R"
|
||||
do i = 1, m
|
||||
write(*, '(100(F16.10,X))') S(i,:)
|
||||
enddo
|
||||
|
||||
deallocate(S)
|
||||
|
||||
! ---
|
||||
|
||||
mo_l_coef = L
|
||||
mo_r_coef = R
|
||||
call ezfio_set_bi_ortho_mos_mo_l_coef(mo_l_coef)
|
||||
call ezfio_set_bi_ortho_mos_mo_r_coef(mo_r_coef)
|
||||
|
||||
! ---
|
||||
|
||||
deallocate(L, R, C, W, e)
|
||||
|
||||
end subroutine maximize_overlap
|
||||
|
||||
! ---
|
||||
|
||||
subroutine rotate_degen_eigvec_to_maximize_overlap(n, m, e0, C0, W0, L0, R0)
|
||||
|
||||
implicit none
|
||||
|
||||
integer, intent(in) :: n, m
|
||||
double precision, intent(in) :: e0(m), W0(n,n), C0(n,m)
|
||||
double precision, intent(inout) :: L0(n,m), R0(n,m)
|
||||
|
||||
|
||||
integer :: i, j, k, kk, mm, id1, tot_deg
|
||||
double precision :: ei, ej, de, de_thr
|
||||
integer, allocatable :: deg_num(:)
|
||||
double precision, allocatable :: L(:,:), R(:,:), C(:,:), Lnew(:,:), Rnew(:,:), tmp(:,:)
|
||||
!double precision, allocatable :: S(:,:), Snew(:,:), T(:,:), Ttmp(:,:), Stmp(:,:)
|
||||
double precision, allocatable :: S(:,:), Snew(:,:), T(:,:), Ttmp(:,:), Stmp(:,:)
|
||||
!real*8 :: S(m,m), Snew(m,m), T(m,m)
|
||||
|
||||
id1 = 700
|
||||
allocate(S(id1,id1), Snew(id1,id1), T(id1,id1))
|
||||
|
||||
! ---
|
||||
|
||||
allocate( deg_num(m) )
|
||||
do i = 1, m
|
||||
deg_num(i) = 1
|
||||
enddo
|
||||
|
||||
de_thr = thr_degen_tc
|
||||
|
||||
do i = 1, m-1
|
||||
ei = e0(i)
|
||||
|
||||
! already considered in degen vectors
|
||||
if(deg_num(i).eq.0) cycle
|
||||
|
||||
do j = i+1, m
|
||||
ej = e0(j)
|
||||
de = dabs(ei - ej)
|
||||
|
||||
if(de .lt. de_thr) then
|
||||
deg_num(i) = deg_num(i) + 1
|
||||
deg_num(j) = 0
|
||||
endif
|
||||
|
||||
enddo
|
||||
enddo
|
||||
|
||||
tot_deg = 0
|
||||
do i = 1, m
|
||||
if(deg_num(i).gt.1) then
|
||||
print *, ' degen on', i, deg_num(i)
|
||||
tot_deg = tot_deg + 1
|
||||
endif
|
||||
enddo
|
||||
|
||||
if(tot_deg .eq. 0) then
|
||||
print *, ' no degen'
|
||||
return
|
||||
endif
|
||||
|
||||
! ---
|
||||
|
||||
do i = 1, m
|
||||
mm = deg_num(i)
|
||||
|
||||
if(mm .gt. 1) then
|
||||
|
||||
allocate(L(n,mm), R(n,mm), C(n,mm))
|
||||
do j = 1, mm
|
||||
L(1:n,j) = L0(1:n,i+j-1)
|
||||
R(1:n,j) = R0(1:n,i+j-1)
|
||||
C(1:n,j) = C0(1:n,i+j-1)
|
||||
enddo
|
||||
|
||||
! ---
|
||||
|
||||
! C.T x W0 x R
|
||||
allocate(tmp(mm,n), Stmp(mm,mm))
|
||||
call dgemm( 'T', 'N', mm, n, n, 1.d0 &
|
||||
, C, size(C, 1), W0, size(W0, 1) &
|
||||
, 0.d0, tmp, size(tmp, 1) )
|
||||
call dgemm( 'N', 'N', mm, mm, n, 1.d0 &
|
||||
, tmp, size(tmp, 1), R, size(R, 1) &
|
||||
, 0.d0, Stmp, size(Stmp, 1) )
|
||||
deallocate(C, tmp)
|
||||
|
||||
S = 0.d0
|
||||
do k = 1, mm
|
||||
do kk = 1, mm
|
||||
S(kk,k) = Stmp(kk,k)
|
||||
enddo
|
||||
enddo
|
||||
deallocate(Stmp)
|
||||
|
||||
!print*, " overlap bef"
|
||||
!do k = 1, mm
|
||||
! write(*, '(100(F16.10,X))') (S(k,kk), kk=1, mm)
|
||||
!enddo
|
||||
|
||||
T = 0.d0
|
||||
Snew = 0.d0
|
||||
call maxovl(mm, mm, S, T, Snew)
|
||||
|
||||
!print*, " overlap aft"
|
||||
!do k = 1, mm
|
||||
! write(*, '(100(F16.10,X))') (Snew(k,kk), kk=1, mm)
|
||||
!enddo
|
||||
|
||||
allocate(Ttmp(mm,mm))
|
||||
Ttmp(1:mm,1:mm) = T(1:mm,1:mm)
|
||||
|
||||
allocate(Lnew(n,mm), Rnew(n,mm))
|
||||
call dgemm( 'N', 'N', n, mm, mm, 1.d0 &
|
||||
, R, size(R, 1), Ttmp(1,1), size(Ttmp, 1) &
|
||||
, 0.d0, Rnew, size(Rnew, 1) )
|
||||
call dgemm( 'N', 'N', n, mm, mm, 1.d0 &
|
||||
, L, size(L, 1), Ttmp(1,1), size(Ttmp, 1) &
|
||||
, 0.d0, Lnew, size(Lnew, 1) )
|
||||
|
||||
deallocate(L, R)
|
||||
deallocate(Ttmp)
|
||||
|
||||
! ---
|
||||
|
||||
do j = 1, mm
|
||||
L0(1:n,i+j-1) = Lnew(1:n,j)
|
||||
R0(1:n,i+j-1) = Rnew(1:n,j)
|
||||
enddo
|
||||
deallocate(Lnew, Rnew)
|
||||
|
||||
endif
|
||||
enddo
|
||||
|
||||
deallocate(S, Snew, T)
|
||||
|
||||
end subroutine rotate_degen_eigvec_to_maximize_overlap
|
||||
|
||||
! ---
|
||||
|
||||
subroutine fix_right_to_one()
|
||||
|
||||
implicit none
|
||||
integer :: i, j, m, n, mm, tot_deg
|
||||
double precision :: accu_d, accu_nd
|
||||
double precision :: de_thr, ei, ej, de
|
||||
integer, allocatable :: deg_num(:)
|
||||
double precision, allocatable :: R0(:,:), L0(:,:), W(:,:), e0(:)
|
||||
double precision, allocatable :: R(:,:), L(:,:), S(:,:), Stmp(:,:), tmp(:,:)
|
||||
|
||||
n = ao_num
|
||||
m = mo_num
|
||||
|
||||
allocate(L0(n,m), R0(n,m), W(n,n), e0(m))
|
||||
L0 = mo_l_coef
|
||||
R0 = mo_r_coef
|
||||
W = ao_overlap
|
||||
|
||||
print*, ' fock matrix diag elements'
|
||||
do i = 1, m
|
||||
e0(i) = Fock_matrix_tc_mo_tot(i,i)
|
||||
print*, e0(i)
|
||||
enddo
|
||||
|
||||
! ---
|
||||
|
||||
allocate( deg_num(m) )
|
||||
do i = 1, m
|
||||
deg_num(i) = 1
|
||||
enddo
|
||||
|
||||
de_thr = 1d-6
|
||||
|
||||
do i = 1, m-1
|
||||
ei = e0(i)
|
||||
|
||||
! already considered in degen vectors
|
||||
if(deg_num(i).eq.0) cycle
|
||||
|
||||
do j = i+1, m
|
||||
ej = e0(j)
|
||||
de = dabs(ei - ej)
|
||||
|
||||
if(de .lt. de_thr) then
|
||||
deg_num(i) = deg_num(i) + 1
|
||||
deg_num(j) = 0
|
||||
endif
|
||||
|
||||
enddo
|
||||
enddo
|
||||
|
||||
deallocate(e0)
|
||||
|
||||
tot_deg = 0
|
||||
do i = 1, m
|
||||
if(deg_num(i).gt.1) then
|
||||
print *, ' degen on', i, deg_num(i)
|
||||
tot_deg = tot_deg + 1
|
||||
endif
|
||||
enddo
|
||||
|
||||
if(tot_deg .eq. 0) then
|
||||
print *, ' no degen'
|
||||
return
|
||||
endif
|
||||
|
||||
! ---
|
||||
|
||||
do i = 1, m
|
||||
mm = deg_num(i)
|
||||
|
||||
if(mm .gt. 1) then
|
||||
|
||||
allocate(L(n,mm), R(n,mm))
|
||||
do j = 1, mm
|
||||
L(1:n,j) = L0(1:n,i+j-1)
|
||||
R(1:n,j) = R0(1:n,i+j-1)
|
||||
enddo
|
||||
|
||||
! ---
|
||||
|
||||
call impose_weighted_orthog_svd(n, mm, W, R)
|
||||
call impose_weighted_biorthog_qr(n, mm, thresh_biorthog_diag, thresh_biorthog_nondiag, R, W, L)
|
||||
|
||||
! ---
|
||||
|
||||
do j = 1, mm
|
||||
L0(1:n,i+j-1) = L(1:n,j)
|
||||
R0(1:n,i+j-1) = R(1:n,j)
|
||||
enddo
|
||||
deallocate(L, R)
|
||||
|
||||
endif
|
||||
enddo
|
||||
|
||||
call check_weighted_biorthog_binormalize(n, m, L0, W, R0, thresh_biorthog_diag, thresh_biorthog_nondiag, .true.)
|
||||
|
||||
deallocate(W, deg_num)
|
||||
|
||||
mo_l_coef = L0
|
||||
mo_r_coef = R0
|
||||
deallocate(L0, R0)
|
||||
|
||||
call ezfio_set_bi_ortho_mos_mo_l_coef(mo_l_coef)
|
||||
call ezfio_set_bi_ortho_mos_mo_r_coef(mo_r_coef)
|
||||
print *, ' orbitals are rotated '
|
||||
|
||||
return
|
||||
end subroutine fix_right_to_one
|
||||
|
||||
! ---
|
||||
|
|
@ -1,91 +0,0 @@
|
|||
|
||||
! ---
|
||||
|
||||
program tc_petermann_factor
|
||||
|
||||
BEGIN_DOC
|
||||
! TODO : Put the documentation of the program here
|
||||
END_DOC
|
||||
|
||||
implicit none
|
||||
|
||||
my_grid_becke = .True.
|
||||
PROVIDE tc_grid1_a tc_grid1_r
|
||||
my_n_pt_r_grid = tc_grid1_r
|
||||
my_n_pt_a_grid = tc_grid1_a
|
||||
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
|
||||
|
||||
call main()
|
||||
|
||||
end
|
||||
|
||||
! ---
|
||||
|
||||
subroutine main()
|
||||
|
||||
implicit none
|
||||
integer :: i, j
|
||||
double precision :: Pf_diag_av
|
||||
double precision, allocatable :: Sl(:,:), Sr(:,:), Pf(:,:)
|
||||
|
||||
allocate(Sl(mo_num,mo_num), Sr(mo_num,mo_num), Pf(mo_num,mo_num))
|
||||
|
||||
|
||||
call LTxSxR(ao_num, mo_num, mo_l_coef, ao_overlap, mo_r_coef, Sl)
|
||||
!call dgemm( "T", "N", mo_num, mo_num, ao_num, 1.d0 &
|
||||
! , mo_l_coef, size(mo_l_coef, 1), mo_l_coef, size(mo_l_coef, 1) &
|
||||
! , 0.d0, Sl, size(Sl, 1) )
|
||||
|
||||
print *, ''
|
||||
print *, ' left-right orthog matrix:'
|
||||
do i = 1, mo_num
|
||||
write(*,'(100(F8.4,X))') Sl(:,i)
|
||||
enddo
|
||||
|
||||
call LTxSxR(ao_num, mo_num, mo_l_coef, ao_overlap, mo_l_coef, Sl)
|
||||
!call dgemm( "T", "N", mo_num, mo_num, ao_num, 1.d0 &
|
||||
! , mo_l_coef, size(mo_l_coef, 1), mo_l_coef, size(mo_l_coef, 1) &
|
||||
! , 0.d0, Sl, size(Sl, 1) )
|
||||
|
||||
print *, ''
|
||||
print *, ' left-orthog matrix:'
|
||||
do i = 1, mo_num
|
||||
write(*,'(100(F8.4,X))') Sl(:,i)
|
||||
enddo
|
||||
|
||||
call LTxSxR(ao_num, mo_num, mo_r_coef, ao_overlap, mo_r_coef, Sr)
|
||||
! call dgemm( "T", "N", mo_num, mo_num, ao_num, 1.d0 &
|
||||
! , mo_r_coef, size(mo_r_coef, 1), mo_r_coef, size(mo_r_coef, 1) &
|
||||
! , 0.d0, Sr, size(Sr, 1) )
|
||||
|
||||
print *, ''
|
||||
print *, ' right-orthog matrix:'
|
||||
do i = 1, mo_num
|
||||
write(*,'(100(F8.4,X))') Sr(:,i)
|
||||
enddo
|
||||
|
||||
print *, ''
|
||||
print *, ' Petermann matrix:'
|
||||
do i = 1, mo_num
|
||||
do j = 1, mo_num
|
||||
Pf(j,i) = Sl(j,i) * Sr(j,i)
|
||||
enddo
|
||||
write(*,'(100(F8.4,X))') Pf(:,i)
|
||||
enddo
|
||||
|
||||
Pf_diag_av = 0.d0
|
||||
do i = 1, mo_num
|
||||
Pf_diag_av = Pf_diag_av + Pf(i,i)
|
||||
enddo
|
||||
Pf_diag_av = Pf_diag_av / dble(mo_num)
|
||||
|
||||
print *, ''
|
||||
print *, ' mean of the diagonal Petermann factor = ', Pf_diag_av
|
||||
|
||||
deallocate(Sl, Sr, Pf)
|
||||
|
||||
return
|
||||
end subroutine
|
||||
|
||||
! ---
|
||||
|
||||
|
|
@ -7,19 +7,6 @@ program tc_scf
|
|||
END_DOC
|
||||
|
||||
implicit none
|
||||
integer :: i
|
||||
logical :: good_angles
|
||||
|
||||
PROVIDE j1e_type
|
||||
PROVIDE j2e_type
|
||||
PROVIDE tcscf_algorithm
|
||||
PROVIDE var_tc
|
||||
|
||||
print *, ' TC-SCF with:'
|
||||
print *, ' j1e_type = ', j1e_type
|
||||
print *, ' j2e_type = ', j2e_type
|
||||
|
||||
write(json_unit,json_array_open_fmt) 'tc-scf'
|
||||
|
||||
my_grid_becke = .True.
|
||||
PROVIDE tc_grid1_a tc_grid1_r
|
||||
|
|
@ -30,7 +17,6 @@ program tc_scf
|
|||
call write_int(6, my_n_pt_r_grid, 'radial external grid over')
|
||||
call write_int(6, my_n_pt_a_grid, 'angular external grid over')
|
||||
|
||||
|
||||
if(tc_integ_type .eq. "numeric") then
|
||||
my_extra_grid_becke = .True.
|
||||
PROVIDE tc_grid2_a tc_grid2_r
|
||||
|
|
@ -42,48 +28,38 @@ program tc_scf
|
|||
call write_int(6, my_n_pt_a_extra_grid, 'angular internal grid over')
|
||||
endif
|
||||
|
||||
!call create_guess()
|
||||
!call orthonormalize_mos()
|
||||
call main()
|
||||
|
||||
end
|
||||
|
||||
if(var_tc) then
|
||||
! ---
|
||||
|
||||
print *, ' VAR-TC'
|
||||
subroutine main()
|
||||
|
||||
if(tcscf_algorithm == 'DIIS') then
|
||||
print*, ' NOT implemented yet'
|
||||
elseif(tcscf_algorithm == 'Simple') then
|
||||
call rh_vartcscf_simple()
|
||||
else
|
||||
print *, ' not implemented yet', tcscf_algorithm
|
||||
stop
|
||||
endif
|
||||
implicit none
|
||||
|
||||
else
|
||||
integer :: i
|
||||
logical :: good_angles
|
||||
|
||||
if(tcscf_algorithm == 'DIIS') then
|
||||
call rh_tcscf_diis()
|
||||
elseif(tcscf_algorithm == 'Simple') then
|
||||
call rh_tcscf_simple()
|
||||
else
|
||||
print *, ' not implemented yet', tcscf_algorithm
|
||||
stop
|
||||
endif
|
||||
print *, ' TC-SCF with:'
|
||||
print *, ' j2e_type = ', j2e_type
|
||||
print *, ' j1e_type = ', j1e_type
|
||||
print *, ' env_type = ', env_type
|
||||
|
||||
PROVIDE Fock_matrix_tc_diag_mo_tot
|
||||
print*, ' Eigenvalues:'
|
||||
do i = 1, mo_num
|
||||
print*, i, Fock_matrix_tc_diag_mo_tot(i)
|
||||
enddo
|
||||
write(json_unit,json_array_open_fmt) 'tc-scf'
|
||||
|
||||
! TODO
|
||||
! rotate angles in separate code only if necessary
|
||||
if(minimize_lr_angles)then
|
||||
call minimize_tc_orb_angles()
|
||||
endif
|
||||
call print_energy_and_mos(good_angles)
|
||||
call rh_tcscf_diis()
|
||||
|
||||
PROVIDE Fock_matrix_tc_diag_mo_tot
|
||||
print*, ' Eigenvalues:'
|
||||
do i = 1, mo_num
|
||||
print*, i, Fock_matrix_tc_diag_mo_tot(i)
|
||||
enddo
|
||||
|
||||
if(minimize_lr_angles) then
|
||||
call minimize_tc_orb_angles()
|
||||
endif
|
||||
call print_energy_and_mos(good_angles)
|
||||
|
||||
write(json_unit,json_array_close_fmtx)
|
||||
call json_close
|
||||
|
|
@ -119,7 +95,7 @@ subroutine create_guess()
|
|||
SOFT_TOUCH mo_label
|
||||
endif
|
||||
|
||||
end subroutine create_guess
|
||||
end
|
||||
|
||||
! ---
|
||||
|
||||
|
|
|
|||
|
|
@ -10,16 +10,8 @@ BEGIN_PROVIDER [double precision, TCSCF_density_matrix_ao_beta, (ao_num, ao_num)
|
|||
|
||||
implicit none
|
||||
|
||||
if(bi_ortho) then
|
||||
|
||||
PROVIDE mo_l_coef mo_r_coef
|
||||
TCSCF_density_matrix_ao_beta = TCSCF_bi_ort_dm_ao_beta
|
||||
|
||||
else
|
||||
|
||||
TCSCF_density_matrix_ao_beta = SCF_density_matrix_ao_beta
|
||||
|
||||
endif
|
||||
PROVIDE mo_l_coef mo_r_coef
|
||||
TCSCF_density_matrix_ao_beta = TCSCF_bi_ort_dm_ao_beta
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
|
@ -35,16 +27,8 @@ BEGIN_PROVIDER [double precision, TCSCF_density_matrix_ao_alpha, (ao_num, ao_num
|
|||
|
||||
implicit none
|
||||
|
||||
if(bi_ortho) then
|
||||
|
||||
PROVIDE mo_l_coef mo_r_coef
|
||||
TCSCF_density_matrix_ao_alpha = TCSCF_bi_ort_dm_ao_alpha
|
||||
|
||||
else
|
||||
|
||||
TCSCF_density_matrix_ao_alpha = SCF_density_matrix_ao_alpha
|
||||
|
||||
endif
|
||||
PROVIDE mo_l_coef mo_r_coef
|
||||
TCSCF_density_matrix_ao_alpha = TCSCF_bi_ort_dm_ao_alpha
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
|
|
|||
|
|
@ -1,7 +1,8 @@
|
|||
|
||||
BEGIN_PROVIDER [ double precision, TC_HF_energy ]
|
||||
&BEGIN_PROVIDER [ double precision, TC_HF_one_e_energy]
|
||||
&BEGIN_PROVIDER [ double precision, TC_HF_two_e_energy]
|
||||
BEGIN_PROVIDER [double precision, TC_HF_energy ]
|
||||
&BEGIN_PROVIDER [double precision, TC_HF_one_e_energy ]
|
||||
&BEGIN_PROVIDER [double precision, TC_HF_two_e_energy ]
|
||||
&BEGIN_PROVIDER [double precision, TC_HF_three_e_energy]
|
||||
|
||||
BEGIN_DOC
|
||||
! TC Hartree-Fock energy containing the nuclear repulsion, and its one- and two-body components.
|
||||
|
|
@ -11,11 +12,8 @@
|
|||
integer :: i, j
|
||||
double precision :: t0, t1
|
||||
|
||||
!print*, ' Providing TC energy ...'
|
||||
!call wall_time(t0)
|
||||
|
||||
PROVIDE mo_l_coef mo_r_coef
|
||||
PROVIDE two_e_tc_non_hermit_integral_alpha two_e_tc_non_hermit_integral_beta
|
||||
PROVIDE two_e_tc_integral_alpha two_e_tc_integral_beta
|
||||
|
||||
TC_HF_energy = nuclear_repulsion
|
||||
TC_HF_one_e_energy = 0.d0
|
||||
|
|
@ -23,47 +21,20 @@
|
|||
|
||||
do j = 1, ao_num
|
||||
do i = 1, ao_num
|
||||
TC_HF_two_e_energy += 0.5d0 * ( two_e_tc_non_hermit_integral_alpha(i,j) * TCSCF_density_matrix_ao_alpha(i,j) &
|
||||
+ two_e_tc_non_hermit_integral_beta (i,j) * TCSCF_density_matrix_ao_beta (i,j) )
|
||||
TC_HF_two_e_energy += 0.5d0 * ( two_e_tc_integral_alpha(i,j) * TCSCF_density_matrix_ao_alpha(i,j) &
|
||||
+ two_e_tc_integral_beta (i,j) * TCSCF_density_matrix_ao_beta (i,j) )
|
||||
TC_HF_one_e_energy += ao_one_e_integrals_tc_tot(i,j) &
|
||||
* (TCSCF_density_matrix_ao_alpha(i,j) + TCSCF_density_matrix_ao_beta (i,j) )
|
||||
enddo
|
||||
enddo
|
||||
|
||||
TC_HF_energy += TC_HF_one_e_energy + TC_HF_two_e_energy
|
||||
TC_HF_energy += diag_three_elem_hf
|
||||
if((three_body_h_tc .eq. .False.) .and. (.not. noL_standard)) then
|
||||
TC_HF_three_e_energy = 0.d0
|
||||
else
|
||||
TC_HF_three_e_energy = noL_0e
|
||||
endif
|
||||
|
||||
!call wall_time(t1)
|
||||
!print*, ' Wall time for TC energy=', t1-t0
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
! ---
|
||||
|
||||
BEGIN_PROVIDER [ double precision, VARTC_HF_energy]
|
||||
&BEGIN_PROVIDER [ double precision, VARTC_HF_one_e_energy]
|
||||
&BEGIN_PROVIDER [ double precision, VARTC_HF_two_e_energy]
|
||||
|
||||
implicit none
|
||||
integer :: i, j
|
||||
|
||||
PROVIDE mo_r_coef
|
||||
|
||||
VARTC_HF_energy = nuclear_repulsion
|
||||
VARTC_HF_one_e_energy = 0.d0
|
||||
VARTC_HF_two_e_energy = 0.d0
|
||||
|
||||
do j = 1, ao_num
|
||||
do i = 1, ao_num
|
||||
VARTC_HF_two_e_energy += 0.5d0 * ( two_e_vartc_integral_alpha(i,j) * TCSCF_density_matrix_ao_alpha(i,j) &
|
||||
+ two_e_vartc_integral_beta (i,j) * TCSCF_density_matrix_ao_beta (i,j) )
|
||||
VARTC_HF_one_e_energy += ao_one_e_integrals_tc_tot(i,j) &
|
||||
* (TCSCF_density_matrix_ao_alpha(i,j) + TCSCF_density_matrix_ao_beta (i,j) )
|
||||
enddo
|
||||
enddo
|
||||
|
||||
VARTC_HF_energy += VARTC_HF_one_e_energy + VARTC_HF_two_e_energy
|
||||
VARTC_HF_energy += diag_three_elem_hf
|
||||
TC_HF_energy += TC_HF_one_e_energy + TC_HF_two_e_energy + TC_HF_three_e_energy
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
|
|
|||
|
|
@ -1,80 +0,0 @@
|
|||
|
||||
! ---
|
||||
|
||||
BEGIN_PROVIDER [double precision, tcscf_energy_3e_naive]
|
||||
|
||||
implicit none
|
||||
integer :: i, j, k
|
||||
integer :: neu, ned, D(elec_num)
|
||||
integer :: ii, jj, kk
|
||||
integer :: si, sj, sk
|
||||
double precision :: I_ijk, I_jki, I_kij, I_jik, I_ikj, I_kji
|
||||
double precision :: I_tot
|
||||
|
||||
PROVIDE mo_l_coef mo_r_coef
|
||||
|
||||
neu = elec_alpha_num
|
||||
ned = elec_beta_num
|
||||
if (neu > 0) D(1:neu) = [(2*i-1, i = 1, neu)]
|
||||
if (ned > 0) D(neu+1:neu+ned) = [(2*i, i = 1, ned)]
|
||||
|
||||
!print*, "D = "
|
||||
!do i = 1, elec_num
|
||||
! ii = (D(i) - 1) / 2 + 1
|
||||
! si = mod(D(i), 2)
|
||||
! print*, i, D(i), ii, si
|
||||
!enddo
|
||||
|
||||
tcscf_energy_3e_naive = 0.d0
|
||||
|
||||
do i = 1, elec_num - 2
|
||||
ii = (D(i) - 1) / 2 + 1
|
||||
si = mod(D(i), 2)
|
||||
|
||||
do j = i + 1, elec_num - 1
|
||||
jj = (D(j) - 1) / 2 + 1
|
||||
sj = mod(D(j), 2)
|
||||
|
||||
do k = j + 1, elec_num
|
||||
kk = (D(k) - 1) / 2 + 1
|
||||
sk = mod(D(k), 2)
|
||||
|
||||
call give_integrals_3_body_bi_ort(ii, jj, kk, ii, jj, kk, I_ijk)
|
||||
I_tot = I_ijk
|
||||
|
||||
if(sj==si .and. sk==sj) then
|
||||
call give_integrals_3_body_bi_ort(ii, jj, kk, jj, kk, ii, I_jki)
|
||||
I_tot += I_jki
|
||||
endif
|
||||
|
||||
if(sk==si .and. si==sj) then
|
||||
call give_integrals_3_body_bi_ort(ii, jj, kk, kk, ii, jj, I_kij)
|
||||
I_tot += I_kij
|
||||
endif
|
||||
|
||||
if(sj==si) then
|
||||
call give_integrals_3_body_bi_ort(ii, jj, kk, jj, ii, kk, I_jik)
|
||||
I_tot -= I_jik
|
||||
endif
|
||||
|
||||
if(sk==sj) then
|
||||
call give_integrals_3_body_bi_ort(ii, jj, kk, ii, kk, jj, I_ikj)
|
||||
I_tot -= I_ikj
|
||||
endif
|
||||
|
||||
if(sk==si) then
|
||||
call give_integrals_3_body_bi_ort(ii, jj, kk, kk, jj, ii, I_kji)
|
||||
I_tot -= I_kji
|
||||
endif
|
||||
|
||||
tcscf_energy_3e_naive += I_tot
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
tcscf_energy_3e_naive = -tcscf_energy_3e_naive
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
! ---
|
||||
|
||||
|
|
@ -1,970 +0,0 @@
|
|||
program test_ints
|
||||
|
||||
BEGIN_DOC
|
||||
! TODO : Put the documentation of the program here
|
||||
END_DOC
|
||||
|
||||
implicit none
|
||||
|
||||
print *, ' starting test_ints ...'
|
||||
|
||||
my_grid_becke = .True.
|
||||
PROVIDE tc_grid1_a tc_grid1_r
|
||||
my_n_pt_r_grid = tc_grid1_r
|
||||
my_n_pt_a_grid = tc_grid1_a
|
||||
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
|
||||
|
||||
my_extra_grid_becke = .True.
|
||||
my_n_pt_r_extra_grid = 30
|
||||
my_n_pt_a_extra_grid = 50 ! small extra_grid for quick debug
|
||||
touch my_extra_grid_becke my_n_pt_r_extra_grid my_n_pt_a_extra_grid
|
||||
|
||||
!! OK
|
||||
! call routine_int2_u_grad1u_env2
|
||||
! OK
|
||||
! call routine_v_ij_erf_rk_cst_mu_env
|
||||
! OK
|
||||
! call routine_x_v_ij_erf_rk_cst_mu_env
|
||||
! OK
|
||||
! call routine_int2_u2_env2
|
||||
! OK
|
||||
! call routine_int2_u_grad1u_x_env2
|
||||
! OK
|
||||
! call routine_int2_grad1u2_grad2u2_env2
|
||||
! call routine_int2_u_grad1u_env2
|
||||
! call test_int2_grad1_u12_ao_test
|
||||
! call routine_v_ij_u_cst_mu_env_test
|
||||
! call test_grid_points_ao
|
||||
!call test_int_gauss
|
||||
|
||||
!call test_fock_3e_uhf_ao()
|
||||
!call test_fock_3e_uhf_mo()
|
||||
|
||||
!call test_two_e_tc_non_hermit_integral()
|
||||
|
||||
!!PROVIDE TC_HF_energy VARTC_HF_energy
|
||||
!!print *, ' TC_HF_energy = ', TC_HF_energy
|
||||
!!print *, ' VARTC_HF_energy = ', VARTC_HF_energy
|
||||
|
||||
call test_fock_3e_uhf_mo_cs()
|
||||
call test_fock_3e_uhf_mo_a()
|
||||
call test_fock_3e_uhf_mo_b()
|
||||
|
||||
end
|
||||
|
||||
! ---
|
||||
|
||||
subroutine routine_test_env
|
||||
implicit none
|
||||
integer :: i,icount,j
|
||||
icount = 0
|
||||
do i = 1, List_env1s_square_size
|
||||
if(dabs(List_env1s_square_coef(i)).gt.1.d-10)then
|
||||
print*,''
|
||||
print*,List_env1s_square_expo(i),List_env1s_square_coef(i)
|
||||
print*,List_env1s_square_cent(1:3,i)
|
||||
print*,''
|
||||
icount += 1
|
||||
endif
|
||||
|
||||
enddo
|
||||
print*,'List_env1s_square_coef,icount = ',List_env1s_square_size,icount
|
||||
do i = 1, ao_num
|
||||
do j = 1, ao_num
|
||||
do icount = 1, List_comb_thr_b3_size(j,i)
|
||||
print*,'',j,i
|
||||
print*,List_comb_thr_b3_expo(icount,j,i),List_comb_thr_b3_coef(icount,j,i)
|
||||
print*,List_comb_thr_b3_cent(1:3,icount,j,i)
|
||||
print*,''
|
||||
enddo
|
||||
! enddo
|
||||
enddo
|
||||
enddo
|
||||
print*,'max_List_comb_thr_b3_size = ',max_List_comb_thr_b3_size,List_env1s_square_size
|
||||
|
||||
end
|
||||
|
||||
subroutine routine_int2_u_grad1u_env2
|
||||
implicit none
|
||||
integer :: i,j,ipoint,k,l
|
||||
double precision :: weight,accu_relat, accu_abs, contrib
|
||||
double precision, allocatable :: array(:,:,:,:), array_ref(:,:,:,:)
|
||||
|
||||
allocate(array(ao_num, ao_num, ao_num, ao_num))
|
||||
array = 0.d0
|
||||
allocate(array_ref(ao_num, ao_num, ao_num, ao_num))
|
||||
array_ref = 0.d0
|
||||
do ipoint = 1, n_points_final_grid
|
||||
weight = final_weight_at_r_vector(ipoint)
|
||||
do k = 1, ao_num
|
||||
do l = 1, ao_num
|
||||
do i = 1, ao_num
|
||||
do j = 1, ao_num
|
||||
array(j,i,l,k) += int2_u_grad1u_env2_test(j,i,ipoint) * aos_in_r_array(k,ipoint) * aos_in_r_array(l,ipoint) * weight
|
||||
array_ref(j,i,l,k) += int2_u_grad1u_env2(j,i,ipoint) * aos_in_r_array(k,ipoint) * aos_in_r_array(l,ipoint) * weight
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
accu_relat = 0.d0
|
||||
accu_abs = 0.d0
|
||||
do k = 1, ao_num
|
||||
do l = 1, ao_num
|
||||
do i = 1, ao_num
|
||||
do j = 1, ao_num
|
||||
contrib = dabs(array(j,i,l,k) - array_ref(j,i,l,k))
|
||||
accu_abs += contrib
|
||||
if(dabs(array_ref(j,i,l,k)).gt.1.d-10)then
|
||||
accu_relat += contrib/dabs(array_ref(j,i,l,k))
|
||||
endif
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
print*,'******'
|
||||
print*,'******'
|
||||
print*,'routine_int2_u_grad1u_env2'
|
||||
print*,'accu_abs = ',accu_abs/dble(ao_num)**4
|
||||
print*,'accu_relat = ',accu_relat/dble(ao_num)**4
|
||||
|
||||
|
||||
|
||||
end
|
||||
|
||||
subroutine routine_v_ij_erf_rk_cst_mu_env
|
||||
implicit none
|
||||
integer :: i,j,ipoint,k,l
|
||||
double precision :: weight,accu_relat, accu_abs, contrib
|
||||
double precision, allocatable :: array(:,:,:,:), array_ref(:,:,:,:)
|
||||
allocate(array(ao_num, ao_num, ao_num, ao_num))
|
||||
array = 0.d0
|
||||
allocate(array_ref(ao_num, ao_num, ao_num, ao_num))
|
||||
array_ref = 0.d0
|
||||
do ipoint = 1, n_points_final_grid
|
||||
weight = final_weight_at_r_vector(ipoint)
|
||||
do k = 1, ao_num
|
||||
do l = 1, ao_num
|
||||
do i = 1, ao_num
|
||||
do j = 1, ao_num
|
||||
array(j,i,l,k) += v_ij_erf_rk_cst_mu_env_test(j,i,ipoint) * aos_in_r_array(k,ipoint) * aos_in_r_array(l,ipoint) * weight
|
||||
array_ref(j,i,l,k) += v_ij_erf_rk_cst_mu_env(j,i,ipoint) * aos_in_r_array(k,ipoint) * aos_in_r_array(l,ipoint) * weight
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
accu_relat = 0.d0
|
||||
accu_abs = 0.d0
|
||||
do k = 1, ao_num
|
||||
do l = 1, ao_num
|
||||
do i = 1, ao_num
|
||||
do j = 1, ao_num
|
||||
contrib = dabs(array(j,i,l,k) - array_ref(j,i,l,k))
|
||||
accu_abs += contrib
|
||||
if(dabs(array_ref(j,i,l,k)).gt.1.d-10)then
|
||||
accu_relat += contrib/dabs(array_ref(j,i,l,k))
|
||||
endif
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
print*,'******'
|
||||
print*,'******'
|
||||
print*,'routine_v_ij_erf_rk_cst_mu_env'
|
||||
print*,'accu_abs = ',accu_abs/dble(ao_num)**4
|
||||
print*,'accu_relat = ',accu_relat/dble(ao_num)**4
|
||||
|
||||
|
||||
|
||||
end
|
||||
|
||||
|
||||
subroutine routine_x_v_ij_erf_rk_cst_mu_env
|
||||
implicit none
|
||||
integer :: i,j,ipoint,k,l,m
|
||||
double precision :: weight,accu_relat, accu_abs, contrib
|
||||
double precision, allocatable :: array(:,:,:,:), array_ref(:,:,:,:)
|
||||
allocate(array(ao_num, ao_num, ao_num, ao_num))
|
||||
array = 0.d0
|
||||
allocate(array_ref(ao_num, ao_num, ao_num, ao_num))
|
||||
array_ref = 0.d0
|
||||
do ipoint = 1, n_points_final_grid
|
||||
weight = final_weight_at_r_vector(ipoint)
|
||||
do k = 1, ao_num
|
||||
do l = 1, ao_num
|
||||
do i = 1, ao_num
|
||||
do j = 1, ao_num
|
||||
do m = 1, 3
|
||||
array(j,i,l,k) += x_v_ij_erf_rk_cst_mu_env_test(j,i,ipoint,m) * aos_grad_in_r_array_transp(m,k,ipoint) * aos_in_r_array(l,ipoint) * weight
|
||||
array_ref(j,i,l,k) += x_v_ij_erf_rk_cst_mu_env (j,i,ipoint,m) * aos_grad_in_r_array_transp(m,k,ipoint) * aos_in_r_array(l,ipoint) * weight
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
accu_relat = 0.d0
|
||||
accu_abs = 0.d0
|
||||
do k = 1, ao_num
|
||||
do l = 1, ao_num
|
||||
do i = 1, ao_num
|
||||
do j = 1, ao_num
|
||||
contrib = dabs(array(j,i,l,k) - array_ref(j,i,l,k))
|
||||
accu_abs += contrib
|
||||
if(dabs(array_ref(j,i,l,k)).gt.1.d-10)then
|
||||
accu_relat += contrib/dabs(array_ref(j,i,l,k))
|
||||
endif
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
print*,'******'
|
||||
print*,'******'
|
||||
print*,'routine_x_v_ij_erf_rk_cst_mu_env'
|
||||
print*,'accu_abs = ',accu_abs/dble(ao_num)**4
|
||||
print*,'accu_relat = ',accu_relat/dble(ao_num)**4
|
||||
|
||||
|
||||
|
||||
end
|
||||
|
||||
|
||||
|
||||
subroutine routine_v_ij_u_cst_mu_env_test
|
||||
implicit none
|
||||
integer :: i,j,ipoint,k,l
|
||||
double precision :: weight,accu_relat, accu_abs, contrib
|
||||
double precision, allocatable :: array(:,:,:,:), array_ref(:,:,:,:)
|
||||
allocate(array(ao_num, ao_num, ao_num, ao_num))
|
||||
array = 0.d0
|
||||
allocate(array_ref(ao_num, ao_num, ao_num, ao_num))
|
||||
array_ref = 0.d0
|
||||
do ipoint = 1, n_points_final_grid
|
||||
weight = final_weight_at_r_vector(ipoint)
|
||||
do k = 1, ao_num
|
||||
do l = 1, ao_num
|
||||
do i = 1, ao_num
|
||||
do j = 1, ao_num
|
||||
array(j,i,l,k) += v_ij_u_cst_mu_env_test(j,i,ipoint) * aos_in_r_array(k,ipoint) * aos_in_r_array(l,ipoint) * weight
|
||||
array_ref(j,i,l,k) += v_ij_u_cst_mu_env_fit (j,i,ipoint) * aos_in_r_array(k,ipoint) * aos_in_r_array(l,ipoint) * weight
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
accu_relat = 0.d0
|
||||
accu_abs = 0.d0
|
||||
do k = 1, ao_num
|
||||
do l = 1, ao_num
|
||||
do i = 1, ao_num
|
||||
do j = 1, ao_num
|
||||
contrib = dabs(array(j,i,l,k) - array_ref(j,i,l,k))
|
||||
accu_abs += contrib
|
||||
if(dabs(array_ref(j,i,l,k)).gt.1.d-10)then
|
||||
accu_relat += contrib/dabs(array_ref(j,i,l,k))
|
||||
endif
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
print*,'******'
|
||||
print*,'******'
|
||||
print*,'routine_v_ij_u_cst_mu_env_test'
|
||||
print*,'accu_abs = ',accu_abs/dble(ao_num)**4
|
||||
print*,'accu_relat = ',accu_relat/dble(ao_num)**4
|
||||
|
||||
end
|
||||
|
||||
subroutine routine_int2_grad1u2_grad2u2_env2
|
||||
implicit none
|
||||
integer :: i,j,ipoint,k,l
|
||||
integer :: ii , jj
|
||||
double precision :: weight,accu_relat, accu_abs, contrib
|
||||
double precision, allocatable :: array(:,:,:,:), array_ref(:,:,:,:)
|
||||
double precision, allocatable :: ints(:,:,:)
|
||||
allocate(ints(ao_num, ao_num, n_points_final_grid))
|
||||
! do ipoint = 1, n_points_final_grid
|
||||
! do i = 1, ao_num
|
||||
! do j = 1, ao_num
|
||||
! read(33,*)ints(j,i,ipoint)
|
||||
! enddo
|
||||
! enddo
|
||||
! enddo
|
||||
|
||||
allocate(array(ao_num, ao_num, ao_num, ao_num))
|
||||
array = 0.d0
|
||||
allocate(array_ref(ao_num, ao_num, ao_num, ao_num))
|
||||
array_ref = 0.d0
|
||||
do ipoint = 1, n_points_final_grid
|
||||
weight = final_weight_at_r_vector(ipoint)
|
||||
do k = 1, ao_num
|
||||
do l = 1, ao_num
|
||||
do i = 1, ao_num
|
||||
do j = 1, ao_num
|
||||
array(j,i,l,k) += int2_grad1u2_grad2u2_env2_test(j,i,ipoint) * aos_in_r_array(k,ipoint) * aos_in_r_array(l,ipoint) * weight
|
||||
! !array(j,i,l,k) += int2_grad1u2_grad2u2_env2_test(j,i,ipoint) * aos_in_r_array(k,ipoint) * aos_in_r_array(l,ipoint) * weight
|
||||
! array_ref(j,i,l,k) += int2_grad1u2_grad2u2_env2_test(j,i,ipoint) * aos_in_r_array(k,ipoint) * aos_in_r_array(l,ipoint) * weight
|
||||
! !array(j,i,l,k) += ints(j,i,ipoint) * aos_in_r_array(k,ipoint) * aos_in_r_array(l,ipoint) * weight
|
||||
! array_ref(j,i,l,k) += int2_grad1u2_grad2u2_env2(j,i,ipoint) * aos_in_r_array(k,ipoint) * aos_in_r_array(l,ipoint) * weight
|
||||
array_ref(j,i,l,k) += ints(j,i,ipoint) * aos_in_r_array(k,ipoint) * aos_in_r_array(l,ipoint) * weight
|
||||
! if(dabs(int2_grad1u2_grad2u2_env2_test(j,i,ipoint)).gt.1.d-6)then
|
||||
! if(dabs(int2_grad1u2_grad2u2_env2_test(j,i,ipoint) - int2_grad1u2_grad2u2_env2_test(j,i,ipoint)).gt.1.d-6)then
|
||||
! print*,j,i,ipoint
|
||||
! print*,int2_grad1u2_grad2u2_env2_test(j,i,ipoint) , int2_grad1u2_grad2u2_env2_test(j,i,ipoint), dabs(int2_grad1u2_grad2u2_env2_test(j,i,ipoint) - int2_grad1u2_grad2u2_env2_test(j,i,ipoint))
|
||||
! print*,int2_grad1u2_grad2u2_env2_test(i,j,ipoint) , int2_grad1u2_grad2u2_env2_test(i,j,ipoint), dabs(int2_grad1u2_grad2u2_env2_test(i,j,ipoint) - int2_grad1u2_grad2u2_env2_test(i,j,ipoint))
|
||||
! stop
|
||||
! endif
|
||||
! endif
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
double precision :: e_ref, e_new
|
||||
accu_relat = 0.d0
|
||||
accu_abs = 0.d0
|
||||
e_ref = 0.d0
|
||||
e_new = 0.d0
|
||||
do ii = 1, elec_alpha_num
|
||||
do jj = ii, elec_alpha_num
|
||||
do k = 1, ao_num
|
||||
do l = 1, ao_num
|
||||
do i = 1, ao_num
|
||||
do j = 1, ao_num
|
||||
e_ref += mo_coef(j,ii) * mo_coef(i,ii) * array_ref(j,i,l,k) * mo_coef(l,jj) * mo_coef(k,jj)
|
||||
e_new += mo_coef(j,ii) * mo_coef(i,ii) * array(j,i,l,k) * mo_coef(l,jj) * mo_coef(k,jj)
|
||||
contrib = dabs(array(j,i,l,k) - array_ref(j,i,l,k))
|
||||
accu_abs += contrib
|
||||
! if(dabs(array_ref(j,i,l,k)).gt.1.d-10)then
|
||||
! accu_relat += contrib/dabs(array_ref(j,i,l,k))
|
||||
! endif
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
enddo
|
||||
enddo
|
||||
print*,'e_ref = ',e_ref
|
||||
print*,'e_new = ',e_new
|
||||
! print*,'accu_abs = ',accu_abs/dble(ao_num)**4
|
||||
! print*,'accu_relat = ',accu_relat/dble(ao_num)**4
|
||||
|
||||
|
||||
|
||||
end
|
||||
|
||||
subroutine routine_int2_u2_env2
|
||||
implicit none
|
||||
integer :: i,j,ipoint,k,l
|
||||
double precision :: weight,accu_relat, accu_abs, contrib
|
||||
double precision, allocatable :: array(:,:,:,:), array_ref(:,:,:,:)
|
||||
|
||||
allocate(array(ao_num, ao_num, ao_num, ao_num))
|
||||
array = 0.d0
|
||||
allocate(array_ref(ao_num, ao_num, ao_num, ao_num))
|
||||
array_ref = 0.d0
|
||||
do ipoint = 1, n_points_final_grid
|
||||
weight = final_weight_at_r_vector(ipoint)
|
||||
do k = 1, ao_num
|
||||
do l = 1, ao_num
|
||||
do i = 1, ao_num
|
||||
do j = 1, ao_num
|
||||
array(j,i,l,k) += int2_u2_env2_test(j,i,ipoint) * aos_in_r_array(k,ipoint) * aos_in_r_array(l,ipoint) * weight
|
||||
array_ref(j,i,l,k) += int2_u2_env2(j,i,ipoint) * aos_in_r_array(k,ipoint) * aos_in_r_array(l,ipoint) * weight
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
accu_relat = 0.d0
|
||||
accu_abs = 0.d0
|
||||
do k = 1, ao_num
|
||||
do l = 1, ao_num
|
||||
do i = 1, ao_num
|
||||
do j = 1, ao_num
|
||||
contrib = dabs(array(j,i,l,k) - array_ref(j,i,l,k))
|
||||
accu_abs += contrib
|
||||
if(dabs(array_ref(j,i,l,k)).gt.1.d-10)then
|
||||
accu_relat += contrib/dabs(array_ref(j,i,l,k))
|
||||
endif
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
print*,'******'
|
||||
print*,'******'
|
||||
print*,'routine_int2_u2_env2'
|
||||
print*,'accu_abs = ',accu_abs/dble(ao_num)**4
|
||||
print*,'accu_relat = ',accu_relat/dble(ao_num)**4
|
||||
|
||||
|
||||
|
||||
end
|
||||
|
||||
|
||||
subroutine routine_int2_u_grad1u_x_env2
|
||||
implicit none
|
||||
integer :: i,j,ipoint,k,l,m
|
||||
double precision :: weight,accu_relat, accu_abs, contrib
|
||||
double precision, allocatable :: array(:,:,:,:), array_ref(:,:,:,:)
|
||||
|
||||
allocate(array(ao_num, ao_num, ao_num, ao_num))
|
||||
array = 0.d0
|
||||
allocate(array_ref(ao_num, ao_num, ao_num, ao_num))
|
||||
array_ref = 0.d0
|
||||
do ipoint = 1, n_points_final_grid
|
||||
weight = final_weight_at_r_vector(ipoint)
|
||||
do k = 1, ao_num
|
||||
do l = 1, ao_num
|
||||
do i = 1, ao_num
|
||||
do j = 1, ao_num
|
||||
do m = 1, 3
|
||||
array(j,i,l,k) += int2_u_grad1u_x_env2_test(j,i,ipoint,m) * aos_grad_in_r_array_transp(m,k,ipoint) * aos_in_r_array(l,ipoint) * weight
|
||||
array_ref(j,i,l,k) += int2_u_grad1u_x_env2 (j,i,ipoint,m) * aos_grad_in_r_array_transp(m,k,ipoint) * aos_in_r_array(l,ipoint) * weight
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
accu_relat = 0.d0
|
||||
accu_abs = 0.d0
|
||||
do k = 1, ao_num
|
||||
do l = 1, ao_num
|
||||
do i = 1, ao_num
|
||||
do j = 1, ao_num
|
||||
contrib = dabs(array(j,i,l,k) - array_ref(j,i,l,k))
|
||||
accu_abs += contrib
|
||||
if(dabs(array_ref(j,i,l,k)).gt.1.d-10)then
|
||||
accu_relat += contrib/dabs(array_ref(j,i,l,k))
|
||||
endif
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
print*,'******'
|
||||
print*,'******'
|
||||
print*,'routine_int2_u_grad1u_x_env2'
|
||||
print*,'accu_abs = ',accu_abs/dble(ao_num)**4
|
||||
print*,'accu_relat = ',accu_relat/dble(ao_num)**4
|
||||
|
||||
|
||||
|
||||
end
|
||||
|
||||
subroutine routine_v_ij_u_cst_mu_env
|
||||
implicit none
|
||||
integer :: i,j,ipoint,k,l
|
||||
double precision :: weight,accu_relat, accu_abs, contrib
|
||||
double precision, allocatable :: array(:,:,:,:), array_ref(:,:,:,:)
|
||||
|
||||
allocate(array(ao_num, ao_num, ao_num, ao_num))
|
||||
array = 0.d0
|
||||
allocate(array_ref(ao_num, ao_num, ao_num, ao_num))
|
||||
array_ref = 0.d0
|
||||
do ipoint = 1, n_points_final_grid
|
||||
weight = final_weight_at_r_vector(ipoint)
|
||||
do k = 1, ao_num
|
||||
do l = 1, ao_num
|
||||
do i = 1, ao_num
|
||||
do j = 1, ao_num
|
||||
array(j,i,l,k) += v_ij_u_cst_mu_env_test(j,i,ipoint) * aos_in_r_array(k,ipoint) * aos_in_r_array(l,ipoint) * weight
|
||||
array_ref(j,i,l,k) += v_ij_u_cst_mu_env_fit (j,i,ipoint) * aos_in_r_array(k,ipoint) * aos_in_r_array(l,ipoint) * weight
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
accu_relat = 0.d0
|
||||
accu_abs = 0.d0
|
||||
do k = 1, ao_num
|
||||
do l = 1, ao_num
|
||||
do i = 1, ao_num
|
||||
do j = 1, ao_num
|
||||
contrib = dabs(array(j,i,l,k) - array_ref(j,i,l,k))
|
||||
accu_abs += contrib
|
||||
if(dabs(array_ref(j,i,l,k)).gt.1.d-10)then
|
||||
accu_relat += contrib/dabs(array_ref(j,i,l,k))
|
||||
endif
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
print*,'******'
|
||||
print*,'******'
|
||||
print*,'routine_v_ij_u_cst_mu_env'
|
||||
print*,'accu_abs = ',accu_abs/dble(ao_num)**4
|
||||
print*,'accu_relat = ',accu_relat/dble(ao_num)**4
|
||||
|
||||
end
|
||||
|
||||
! ---
|
||||
|
||||
subroutine test_fock_3e_uhf_ao()
|
||||
|
||||
implicit none
|
||||
integer :: i, j
|
||||
double precision :: diff_tot, diff_ij, thr_ih, norm
|
||||
double precision, allocatable :: fock_3e_uhf_ao_a_mo(:,:), fock_3e_uhf_ao_b_mo(:,:)
|
||||
|
||||
thr_ih = 1d-7
|
||||
|
||||
PROVIDE fock_a_tot_3e_bi_orth fock_b_tot_3e_bi_orth
|
||||
PROVIDE fock_3e_uhf_ao_a fock_3e_uhf_ao_b
|
||||
|
||||
! ---
|
||||
|
||||
allocate(fock_3e_uhf_ao_a_mo(mo_num,mo_num))
|
||||
call ao_to_mo_bi_ortho( fock_3e_uhf_ao_a , size(fock_3e_uhf_ao_a , 1) &
|
||||
, fock_3e_uhf_ao_a_mo, size(fock_3e_uhf_ao_a_mo, 1) )
|
||||
|
||||
norm = 0.d0
|
||||
diff_tot = 0.d0
|
||||
do i = 1, mo_num
|
||||
do j = 1, mo_num
|
||||
|
||||
diff_ij = dabs(fock_3e_uhf_ao_a_mo(j,i) - fock_a_tot_3e_bi_orth(j,i))
|
||||
if(diff_ij .gt. thr_ih) then
|
||||
print *, ' difference on ', j, i
|
||||
print *, ' MANU : ', fock_a_tot_3e_bi_orth(j,i)
|
||||
print *, ' UHF : ', fock_3e_uhf_ao_a_mo (j,i)
|
||||
!stop
|
||||
endif
|
||||
|
||||
norm += dabs(fock_a_tot_3e_bi_orth(j,i))
|
||||
diff_tot += diff_ij
|
||||
enddo
|
||||
enddo
|
||||
print *, ' diff on F_a = ', diff_tot / norm
|
||||
print *, ' '
|
||||
|
||||
deallocate(fock_3e_uhf_ao_a_mo)
|
||||
|
||||
! ---
|
||||
|
||||
allocate(fock_3e_uhf_ao_b_mo(mo_num,mo_num))
|
||||
call ao_to_mo_bi_ortho( fock_3e_uhf_ao_b , size(fock_3e_uhf_ao_b , 1) &
|
||||
, fock_3e_uhf_ao_b_mo, size(fock_3e_uhf_ao_b_mo, 1) )
|
||||
|
||||
norm = 0.d0
|
||||
diff_tot = 0.d0
|
||||
do i = 1, mo_num
|
||||
do j = 1, mo_num
|
||||
|
||||
diff_ij = dabs(fock_3e_uhf_ao_b_mo(j,i) - fock_b_tot_3e_bi_orth(j,i))
|
||||
if(diff_ij .gt. thr_ih) then
|
||||
print *, ' difference on ', j, i
|
||||
print *, ' MANU : ', fock_b_tot_3e_bi_orth(j,i)
|
||||
print *, ' UHF : ', fock_3e_uhf_ao_b_mo (j,i)
|
||||
!stop
|
||||
endif
|
||||
|
||||
norm += dabs(fock_b_tot_3e_bi_orth(j,i))
|
||||
diff_tot += diff_ij
|
||||
enddo
|
||||
enddo
|
||||
print *, ' diff on F_b = ', diff_tot/norm
|
||||
print *, ' '
|
||||
|
||||
deallocate(fock_3e_uhf_ao_b_mo)
|
||||
|
||||
! ---
|
||||
|
||||
end subroutine test_fock_3e_uhf_ao()
|
||||
|
||||
! ---
|
||||
|
||||
subroutine test_fock_3e_uhf_mo()
|
||||
|
||||
implicit none
|
||||
integer :: i, j
|
||||
double precision :: diff_tot, diff_ij, thr_ih, norm
|
||||
|
||||
thr_ih = 1d-12
|
||||
|
||||
PROVIDE fock_a_tot_3e_bi_orth fock_b_tot_3e_bi_orth
|
||||
PROVIDE fock_3e_uhf_mo_a fock_3e_uhf_mo_b
|
||||
|
||||
! ---
|
||||
|
||||
norm = 0.d0
|
||||
diff_tot = 0.d0
|
||||
do i = 1, mo_num
|
||||
do j = 1, mo_num
|
||||
|
||||
diff_ij = dabs(fock_3e_uhf_mo_a(j,i) - fock_a_tot_3e_bi_orth(j,i))
|
||||
if(diff_ij .gt. thr_ih) then
|
||||
print *, ' difference on ', j, i
|
||||
print *, ' MANU : ', fock_a_tot_3e_bi_orth(j,i)
|
||||
print *, ' UHF : ', fock_3e_uhf_mo_a (j,i)
|
||||
!stop
|
||||
endif
|
||||
|
||||
norm += dabs(fock_a_tot_3e_bi_orth(j,i))
|
||||
diff_tot += diff_ij
|
||||
enddo
|
||||
enddo
|
||||
print *, ' diff on F_a = ', diff_tot / norm
|
||||
print *, ' norm_a = ', norm
|
||||
print *, ' '
|
||||
|
||||
! ---
|
||||
|
||||
norm = 0.d0
|
||||
diff_tot = 0.d0
|
||||
do i = 1, mo_num
|
||||
do j = 1, mo_num
|
||||
|
||||
diff_ij = dabs(fock_3e_uhf_mo_b(j,i) - fock_b_tot_3e_bi_orth(j,i))
|
||||
if(diff_ij .gt. thr_ih) then
|
||||
print *, ' difference on ', j, i
|
||||
print *, ' MANU : ', fock_b_tot_3e_bi_orth(j,i)
|
||||
print *, ' UHF : ', fock_3e_uhf_mo_b (j,i)
|
||||
!stop
|
||||
endif
|
||||
|
||||
norm += dabs(fock_b_tot_3e_bi_orth(j,i))
|
||||
diff_tot += diff_ij
|
||||
enddo
|
||||
enddo
|
||||
print *, ' diff on F_b = ', diff_tot/norm
|
||||
print *, ' norm_b = ', norm
|
||||
print *, ' '
|
||||
|
||||
! ---
|
||||
|
||||
end
|
||||
|
||||
! ---
|
||||
|
||||
subroutine test_grid_points_ao
|
||||
implicit none
|
||||
integer :: i,j,ipoint,icount,icount_good, icount_bad,icount_full
|
||||
double precision :: thr
|
||||
thr = 1.d-10
|
||||
! print*,'max_n_pts_grid_ao_prod = ',max_n_pts_grid_ao_prod
|
||||
! print*,'n_pts_grid_ao_prod'
|
||||
do i = 1, ao_num
|
||||
do j = i, ao_num
|
||||
icount = 0
|
||||
icount_good = 0
|
||||
icount_bad = 0
|
||||
icount_full = 0
|
||||
do ipoint = 1, n_points_final_grid
|
||||
! if(dabs(int2_u_grad1u_x_env2_test(j,i,ipoint,1)) &
|
||||
! + dabs(int2_u_grad1u_x_env2_test(j,i,ipoint,2)) &
|
||||
! + dabs(int2_u_grad1u_x_env2_test(j,i,ipoint,3)) )
|
||||
! if(dabs(int2_u2_env2_test(j,i,ipoint)).gt.thr)then
|
||||
! icount += 1
|
||||
! endif
|
||||
if(dabs(v_ij_u_cst_mu_env_ng_1_test(j,i,ipoint)).gt.thr*0.1d0)then
|
||||
icount_full += 1
|
||||
endif
|
||||
if(dabs(v_ij_u_cst_mu_env_test(j,i,ipoint)).gt.thr)then
|
||||
icount += 1
|
||||
if(dabs(v_ij_u_cst_mu_env_ng_1_test(j,i,ipoint)).gt.thr*0.1d0)then
|
||||
icount_good += 1
|
||||
else
|
||||
print*,j,i,ipoint
|
||||
print*,dabs(v_ij_u_cst_mu_env_test(j,i,ipoint)), dabs(v_ij_u_cst_mu_env_ng_1_test(j,i,ipoint)),dabs(v_ij_u_cst_mu_env_ng_1_test(j,i,ipoint))/dabs(v_ij_u_cst_mu_env_test(j,i,ipoint))
|
||||
icount_bad += 1
|
||||
endif
|
||||
endif
|
||||
! if(dabs(v_ij_u_cst_mu_env_ng_1_test(j,i,ipoint)).gt.thr)then
|
||||
! endif
|
||||
enddo
|
||||
print*,''
|
||||
print*,j,i
|
||||
print*,icount,icount_full, icount_bad!,n_pts_grid_ao_prod(j,i)
|
||||
print*,dble(icount)/dble(n_points_final_grid),dble(icount_full)/dble(n_points_final_grid)
|
||||
! dble(n_pts_grid_ao_prod(j,i))/dble(n_points_final_grid)
|
||||
! if(icount.gt.n_pts_grid_ao_prod(j,i))then
|
||||
! print*,'pb !!'
|
||||
! endif
|
||||
enddo
|
||||
enddo
|
||||
end
|
||||
|
||||
subroutine test_int_gauss
|
||||
implicit none
|
||||
integer :: i,j
|
||||
print*,'center'
|
||||
do i = 1, ao_num
|
||||
do j = i, ao_num
|
||||
print*,j,i
|
||||
print*,ao_prod_sigma(j,i),ao_overlap_abs_grid(j,i)
|
||||
print*,ao_prod_center(1:3,j,i)
|
||||
enddo
|
||||
enddo
|
||||
print*,''
|
||||
double precision :: weight, r(3),integral_1,pi,center(3),f_r,alpha,distance,integral_2
|
||||
center = 0.d0
|
||||
pi = dacos(-1.d0)
|
||||
integral_1 = 0.d0
|
||||
integral_2 = 0.d0
|
||||
alpha = 0.75d0
|
||||
do i = 1, n_points_final_grid
|
||||
! you get x, y and z of the ith grid point
|
||||
r(1) = final_grid_points(1,i)
|
||||
r(2) = final_grid_points(2,i)
|
||||
r(3) = final_grid_points(3,i)
|
||||
weight = final_weight_at_r_vector(i)
|
||||
distance = dsqrt( (r(1) - center(1))**2 + (r(2) - center(2))**2 + (r(3) - center(3))**2 )
|
||||
f_r = dexp(-alpha * distance*distance)
|
||||
! you add the contribution of the grid point to the integral
|
||||
integral_1 += f_r * weight
|
||||
integral_2 += f_r * distance * weight
|
||||
enddo
|
||||
print*,'integral_1 =',integral_1
|
||||
print*,'(pi/alpha)**1.5 =',(pi / alpha)**1.5
|
||||
print*,'integral_2 =',integral_2
|
||||
print*,'(pi/alpha)**1.5 =',2.d0*pi / (alpha)**2
|
||||
|
||||
|
||||
end
|
||||
|
||||
! ---
|
||||
|
||||
subroutine test_two_e_tc_non_hermit_integral()
|
||||
|
||||
implicit none
|
||||
integer :: i, j
|
||||
double precision :: diff_tot, diff, thr_ih, norm
|
||||
|
||||
thr_ih = 1d-10
|
||||
|
||||
PROVIDE two_e_tc_non_hermit_integral_beta two_e_tc_non_hermit_integral_alpha
|
||||
PROVIDE two_e_tc_non_hermit_integral_seq_beta two_e_tc_non_hermit_integral_seq_alpha
|
||||
|
||||
! ---
|
||||
|
||||
norm = 0.d0
|
||||
diff_tot = 0.d0
|
||||
do i = 1, ao_num
|
||||
do j = 1, ao_num
|
||||
|
||||
diff = dabs(two_e_tc_non_hermit_integral_seq_alpha(j,i) - two_e_tc_non_hermit_integral_alpha(j,i))
|
||||
if(diff .gt. thr_ih) then
|
||||
print *, ' difference on ', j, i
|
||||
print *, ' seq : ', two_e_tc_non_hermit_integral_seq_alpha(j,i)
|
||||
print *, ' // : ', two_e_tc_non_hermit_integral_alpha (j,i)
|
||||
!stop
|
||||
endif
|
||||
|
||||
norm += dabs(two_e_tc_non_hermit_integral_seq_alpha(j,i))
|
||||
diff_tot += diff
|
||||
enddo
|
||||
enddo
|
||||
|
||||
print *, ' diff tot a = ', diff_tot / norm
|
||||
print *, ' norm a = ', norm
|
||||
print *, ' '
|
||||
|
||||
! ---
|
||||
|
||||
norm = 0.d0
|
||||
diff_tot = 0.d0
|
||||
do i = 1, ao_num
|
||||
do j = 1, ao_num
|
||||
|
||||
diff = dabs(two_e_tc_non_hermit_integral_seq_beta(j,i) - two_e_tc_non_hermit_integral_beta(j,i))
|
||||
if(diff .gt. thr_ih) then
|
||||
print *, ' difference on ', j, i
|
||||
print *, ' seq : ', two_e_tc_non_hermit_integral_seq_beta(j,i)
|
||||
print *, ' // : ', two_e_tc_non_hermit_integral_beta (j,i)
|
||||
!stop
|
||||
endif
|
||||
|
||||
norm += dabs(two_e_tc_non_hermit_integral_seq_beta(j,i))
|
||||
diff_tot += diff
|
||||
enddo
|
||||
enddo
|
||||
|
||||
print *, ' diff tot b = ', diff_tot / norm
|
||||
print *, ' norm b = ', norm
|
||||
print *, ' '
|
||||
|
||||
! ---
|
||||
|
||||
return
|
||||
|
||||
end
|
||||
|
||||
! ---
|
||||
|
||||
subroutine test_int2_grad1_u12_ao_test
|
||||
implicit none
|
||||
integer :: i,j,ipoint,m,k,l
|
||||
double precision :: weight,accu_relat, accu_abs, contrib
|
||||
double precision, allocatable :: array(:,:,:,:), array_ref(:,:,:,:)
|
||||
allocate(array(ao_num, ao_num, ao_num, ao_num))
|
||||
array = 0.d0
|
||||
allocate(array_ref(ao_num, ao_num, ao_num, ao_num))
|
||||
array_ref = 0.d0
|
||||
do m = 1, 3
|
||||
do ipoint = 1, n_points_final_grid
|
||||
weight = final_weight_at_r_vector(ipoint)
|
||||
do k = 1, ao_num
|
||||
do l = 1, ao_num
|
||||
do i = 1, ao_num
|
||||
do j = 1, ao_num
|
||||
array(j,i,l,k) += int2_grad1_u12_ao_test(j,i,ipoint,m) * aos_grad_in_r_array_transp(m,k,ipoint) * aos_in_r_array(l,ipoint) * weight
|
||||
array_ref(j,i,l,k) += int2_grad1_u12_ao(j,i,ipoint,m) * aos_grad_in_r_array_transp(m,k,ipoint) * aos_in_r_array(l,ipoint) * weight
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
accu_relat = 0.d0
|
||||
accu_abs = 0.d0
|
||||
do k = 1, ao_num
|
||||
do l = 1, ao_num
|
||||
do i = 1, ao_num
|
||||
do j = 1, ao_num
|
||||
contrib = dabs(array(j,i,l,k) - array_ref(j,i,l,k))
|
||||
accu_abs += contrib
|
||||
if(dabs(array_ref(j,i,l,k)).gt.1.d-10)then
|
||||
accu_relat += contrib/dabs(array_ref(j,i,l,k))
|
||||
endif
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
print*,'******'
|
||||
print*,'******'
|
||||
print*,'test_int2_grad1_u12_ao_test'
|
||||
print*,'accu_abs = ',accu_abs/dble(ao_num)**4
|
||||
print*,'accu_relat = ',accu_relat/dble(ao_num)**4
|
||||
end
|
||||
|
||||
! ---
|
||||
|
||||
subroutine test_fock_3e_uhf_mo_cs()
|
||||
|
||||
implicit none
|
||||
integer :: i, j
|
||||
double precision :: I_old, I_new
|
||||
double precision :: diff_tot, diff, thr_ih, norm
|
||||
|
||||
! double precision :: t0, t1
|
||||
! print*, ' Providing fock_a_tot_3e_bi_orth ...'
|
||||
! call wall_time(t0)
|
||||
! PROVIDE fock_a_tot_3e_bi_orth
|
||||
! call wall_time(t1)
|
||||
! print*, ' Wall time for fock_a_tot_3e_bi_orth =', t1 - t0
|
||||
|
||||
PROVIDE fock_3e_uhf_mo_cs fock_3e_uhf_mo_cs_old
|
||||
|
||||
thr_ih = 1d-8
|
||||
norm = 0.d0
|
||||
diff_tot = 0.d0
|
||||
|
||||
do i = 1, mo_num
|
||||
do j = 1, mo_num
|
||||
|
||||
I_old = fock_3e_uhf_mo_cs_old(j,i)
|
||||
I_new = fock_3e_uhf_mo_cs (j,i)
|
||||
|
||||
diff = dabs(I_old - I_new)
|
||||
if(diff .gt. thr_ih) then
|
||||
print *, ' problem in fock_3e_uhf_mo_cs on ', j, i
|
||||
print *, ' old value = ', I_old
|
||||
print *, ' new value = ', I_new
|
||||
!stop
|
||||
endif
|
||||
|
||||
norm += dabs(I_old)
|
||||
diff_tot += diff
|
||||
enddo
|
||||
enddo
|
||||
|
||||
print *, ' diff tot (%) = ', 100.d0 * diff_tot / norm
|
||||
|
||||
return
|
||||
end
|
||||
|
||||
! ---
|
||||
|
||||
subroutine test_fock_3e_uhf_mo_a()
|
||||
|
||||
implicit none
|
||||
integer :: i, j
|
||||
double precision :: I_old, I_new
|
||||
double precision :: diff_tot, diff, thr_ih, norm
|
||||
|
||||
PROVIDE fock_3e_uhf_mo_a fock_3e_uhf_mo_a_old
|
||||
|
||||
thr_ih = 1d-8
|
||||
norm = 0.d0
|
||||
diff_tot = 0.d0
|
||||
|
||||
do i = 1, mo_num
|
||||
do j = 1, mo_num
|
||||
|
||||
I_old = fock_3e_uhf_mo_a_old(j,i)
|
||||
I_new = fock_3e_uhf_mo_a (j,i)
|
||||
|
||||
diff = dabs(I_old - I_new)
|
||||
if(diff .gt. thr_ih) then
|
||||
print *, ' problem in fock_3e_uhf_mo_a on ', j, i
|
||||
print *, ' old value = ', I_old
|
||||
print *, ' new value = ', I_new
|
||||
!stop
|
||||
endif
|
||||
|
||||
norm += dabs(I_old)
|
||||
diff_tot += diff
|
||||
enddo
|
||||
enddo
|
||||
|
||||
print *, ' diff tot (%) = ', 100.d0 * diff_tot / norm
|
||||
|
||||
return
|
||||
end
|
||||
|
||||
! ---
|
||||
|
||||
subroutine test_fock_3e_uhf_mo_b()
|
||||
|
||||
implicit none
|
||||
integer :: i, j
|
||||
double precision :: I_old, I_new
|
||||
double precision :: diff_tot, diff, thr_ih, norm
|
||||
|
||||
PROVIDE fock_3e_uhf_mo_b fock_3e_uhf_mo_b_old
|
||||
|
||||
thr_ih = 1d-8
|
||||
norm = 0.d0
|
||||
diff_tot = 0.d0
|
||||
|
||||
do i = 1, mo_num
|
||||
do j = 1, mo_num
|
||||
|
||||
I_old = fock_3e_uhf_mo_b_old(j,i)
|
||||
I_new = fock_3e_uhf_mo_b (j,i)
|
||||
|
||||
diff = dabs(I_old - I_new)
|
||||
if(diff .gt. thr_ih) then
|
||||
print *, ' problem in fock_3e_uhf_mo_b on ', j, i
|
||||
print *, ' old value = ', I_old
|
||||
print *, ' new value = ', I_new
|
||||
!stop
|
||||
endif
|
||||
|
||||
norm += dabs(I_old)
|
||||
diff_tot += diff
|
||||
enddo
|
||||
enddo
|
||||
|
||||
print *, ' diff tot (%) = ', 100.d0 * diff_tot / norm
|
||||
|
||||
return
|
||||
end
|
||||
|
||||
! ---
|
||||
|
||||
|
|
@ -1,189 +0,0 @@
|
|||
|
||||
subroutine contrib_3e_diag_sss(i, j, k, integral)
|
||||
|
||||
BEGIN_DOC
|
||||
! returns the pure same spin contribution to diagonal matrix element of 3e term
|
||||
END_DOC
|
||||
|
||||
implicit none
|
||||
integer, intent(in) :: i, j, k
|
||||
double precision, intent(out) :: integral
|
||||
double precision :: direct_int, exch_13_int, exch_23_int, exch_12_int, c_3_int, c_minus_3_int
|
||||
|
||||
call give_integrals_3_body_bi_ort(i, k, j, i, k, j, direct_int )!!! < i k j | i k j >
|
||||
call give_integrals_3_body_bi_ort(i, k, j, j, i, k, c_3_int) ! < i k j | j i k >
|
||||
call give_integrals_3_body_bi_ort(i, k, j, k, j, i, c_minus_3_int)! < i k j | k j i >
|
||||
integral = direct_int + c_3_int + c_minus_3_int
|
||||
|
||||
! negative terms :: exchange contrib
|
||||
call give_integrals_3_body_bi_ort(i, k, j, j, k, i, exch_13_int)!!! < i k j | j k i > : E_13
|
||||
call give_integrals_3_body_bi_ort(i, k, j, i, j, k, exch_23_int)!!! < i k j | i j k > : E_23
|
||||
call give_integrals_3_body_bi_ort(i, k, j, k, i, j, exch_12_int)!!! < i k j | k i j > : E_12
|
||||
|
||||
integral += - exch_13_int - exch_23_int - exch_12_int
|
||||
integral = -integral
|
||||
|
||||
end
|
||||
|
||||
! ---
|
||||
|
||||
subroutine contrib_3e_diag_soo(i,j,k,integral)
|
||||
implicit none
|
||||
integer, intent(in) :: i,j,k
|
||||
BEGIN_DOC
|
||||
! returns the pure same spin contribution to diagonal matrix element of 3e term
|
||||
END_DOC
|
||||
double precision, intent(out) :: integral
|
||||
double precision :: direct_int, exch_23_int
|
||||
call give_integrals_3_body_bi_ort(i, k, j, i, k, j, direct_int) ! < i k j | i k j >
|
||||
call give_integrals_3_body_bi_ort(i, k, j, i, j, k, exch_23_int)! < i k j | i j k > : E_23
|
||||
integral = direct_int - exch_23_int
|
||||
integral = -integral
|
||||
end
|
||||
|
||||
|
||||
subroutine give_aaa_contrib_bis(integral_aaa)
|
||||
implicit none
|
||||
double precision, intent(out) :: integral_aaa
|
||||
double precision :: integral
|
||||
integer :: i,j,k
|
||||
integral_aaa = 0.d0
|
||||
do i = 1, elec_alpha_num
|
||||
do j = i+1, elec_alpha_num
|
||||
do k = j+1, elec_alpha_num
|
||||
call contrib_3e_diag_sss(i,j,k,integral)
|
||||
integral_aaa += integral
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
end
|
||||
|
||||
! ---
|
||||
|
||||
subroutine give_aaa_contrib(integral_aaa)
|
||||
|
||||
implicit none
|
||||
integer :: i, j, k
|
||||
double precision :: integral
|
||||
double precision, intent(out) :: integral_aaa
|
||||
|
||||
integral_aaa = 0.d0
|
||||
do i = 1, elec_alpha_num
|
||||
do j = 1, elec_alpha_num
|
||||
do k = 1, elec_alpha_num
|
||||
call contrib_3e_diag_sss(i, j, k, integral)
|
||||
integral_aaa += integral
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
integral_aaa *= 1.d0/6.d0
|
||||
|
||||
return
|
||||
end
|
||||
|
||||
! ---
|
||||
|
||||
subroutine give_aab_contrib(integral_aab)
|
||||
implicit none
|
||||
double precision, intent(out) :: integral_aab
|
||||
double precision :: integral
|
||||
integer :: i,j,k
|
||||
integral_aab = 0.d0
|
||||
do i = 1, elec_beta_num
|
||||
do j = 1, elec_alpha_num
|
||||
do k = 1, elec_alpha_num
|
||||
call contrib_3e_diag_soo(i,j,k,integral)
|
||||
integral_aab += integral
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
integral_aab *= 0.5d0
|
||||
end
|
||||
|
||||
|
||||
subroutine give_aab_contrib_bis(integral_aab)
|
||||
implicit none
|
||||
double precision, intent(out) :: integral_aab
|
||||
double precision :: integral
|
||||
integer :: i,j,k
|
||||
integral_aab = 0.d0
|
||||
do i = 1, elec_beta_num
|
||||
do j = 1, elec_alpha_num
|
||||
do k = j+1, elec_alpha_num
|
||||
call contrib_3e_diag_soo(i,j,k,integral)
|
||||
integral_aab += integral
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
end
|
||||
|
||||
|
||||
subroutine give_abb_contrib(integral_abb)
|
||||
implicit none
|
||||
double precision, intent(out) :: integral_abb
|
||||
double precision :: integral
|
||||
integer :: i,j,k
|
||||
integral_abb = 0.d0
|
||||
do i = 1, elec_alpha_num
|
||||
do j = 1, elec_beta_num
|
||||
do k = 1, elec_beta_num
|
||||
call contrib_3e_diag_soo(i,j,k,integral)
|
||||
integral_abb += integral
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
integral_abb *= 0.5d0
|
||||
end
|
||||
|
||||
subroutine give_abb_contrib_bis(integral_abb)
|
||||
implicit none
|
||||
double precision, intent(out) :: integral_abb
|
||||
double precision :: integral
|
||||
integer :: i,j,k
|
||||
integral_abb = 0.d0
|
||||
do i = 1, elec_alpha_num
|
||||
do j = 1, elec_beta_num
|
||||
do k = j+1, elec_beta_num
|
||||
call contrib_3e_diag_soo(i,j,k,integral)
|
||||
integral_abb += integral
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
end
|
||||
|
||||
subroutine give_bbb_contrib_bis(integral_bbb)
|
||||
implicit none
|
||||
double precision, intent(out) :: integral_bbb
|
||||
double precision :: integral
|
||||
integer :: i,j,k
|
||||
integral_bbb = 0.d0
|
||||
do i = 1, elec_beta_num
|
||||
do j = i+1, elec_beta_num
|
||||
do k = j+1, elec_beta_num
|
||||
call contrib_3e_diag_sss(i,j,k,integral)
|
||||
integral_bbb += integral
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
end
|
||||
|
||||
subroutine give_bbb_contrib(integral_bbb)
|
||||
implicit none
|
||||
double precision, intent(out) :: integral_bbb
|
||||
double precision :: integral
|
||||
integer :: i,j,k
|
||||
integral_bbb = 0.d0
|
||||
do i = 1, elec_beta_num
|
||||
do j = 1, elec_beta_num
|
||||
do k = 1, elec_beta_num
|
||||
call contrib_3e_diag_sss(i,j,k,integral)
|
||||
integral_bbb += integral
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
integral_bbb *= 1.d0/6.d0
|
||||
end
|
||||
|
||||
|
||||
|
|
@ -4,11 +4,9 @@ program write_ao_2e_tc_integ
|
|||
|
||||
implicit none
|
||||
|
||||
PROVIDE j1e_type
|
||||
PROVIDE j2e_type
|
||||
|
||||
print *, ' j1e_type = ', j1e_type
|
||||
print *, ' j2e_type = ', j2e_type
|
||||
print *, ' j1e_type = ', j1e_type
|
||||
print *, ' env_type = ', env_type
|
||||
|
||||
my_grid_becke = .True.
|
||||
PROVIDE tc_grid1_a tc_grid1_r
|
||||
|
|
|
|||
|
|
@ -1,2 +1,2 @@
|
|||
file=$1
|
||||
grep "Ndet,E,E+PT2,E+RPT2,|PT2|=" $file | cut -d "=" -f 2 > ${file}.conv_fci_tc
|
||||
grep "Ndet,E,E+PT2,pt2_minus,pt2_plus,pt2_abs=" $file | cut -d "=" -f 2 > ${file}.conv_fci_tc
|
||||
|
|
|
|||
|
|
@ -70,17 +70,6 @@ END_PROVIDER
|
|||
index_final_points_extra(2,i_count) = i
|
||||
index_final_points_extra(3,i_count) = j
|
||||
index_final_points_extra_reverse(k,i,j) = i_count
|
||||
|
||||
if(final_weight_at_r_vector_extra(i_count) .lt. 0.d0) then
|
||||
print *, ' !!! WARNING !!!'
|
||||
print *, ' negative weight !!!!'
|
||||
print *, i_count, final_weight_at_r_vector_extra(i_count)
|
||||
if(dabs(final_weight_at_r_vector_extra(i_count)) .lt. 1d-10) then
|
||||
final_weight_at_r_vector_extra(i_count) = 0.d0
|
||||
else
|
||||
stop
|
||||
endif
|
||||
endif
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
|
|
|||
|
|
@ -67,17 +67,6 @@ END_PROVIDER
|
|||
index_final_points(2,i_count) = i
|
||||
index_final_points(3,i_count) = j
|
||||
index_final_points_reverse(k,i,j) = i_count
|
||||
|
||||
if(final_weight_at_r_vector(i_count) .lt. 0.d0) then
|
||||
print *, ' !!! WARNING !!!'
|
||||
print *, ' negative weight !!!!'
|
||||
print *, i_count, final_weight_at_r_vector(i_count)
|
||||
if(dabs(final_weight_at_r_vector(i_count)) .lt. 1d-10) then
|
||||
final_weight_at_r_vector(i_count) = 0.d0
|
||||
else
|
||||
stop
|
||||
endif
|
||||
endif
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
|
|
|||
|
|
@ -319,7 +319,7 @@ call omp_set_max_active_levels(4)
|
|||
! \end{equation}
|
||||
|
||||
! We need a vector to use the gradient. Here the gradient is a
|
||||
! antisymetric matrix so we can transform it in a vector of length
|
||||
! antisymmetric matrix so we can transform it in a vector of length
|
||||
! mo_num*(mo_num-1)/2.
|
||||
|
||||
! Here we do these two things at the same time.
|
||||
|
|
|
|||
|
|
@ -284,7 +284,7 @@ call omp_set_max_active_levels(4)
|
|||
! \end{equation}
|
||||
|
||||
! We need a vector to use the gradient. Here the gradient is a
|
||||
! antisymetric matrix so we can transform it in a vector of length
|
||||
! antisymmetric matrix so we can transform it in a vector of length
|
||||
! mo_num*(mo_num-1)/2.
|
||||
|
||||
! Here we do these two things at the same time.
|
||||
|
|
|
|||
|
|
@ -217,7 +217,7 @@ END_DOC
|
|||
do while (i<mo_num)
|
||||
j=i
|
||||
m=1
|
||||
do while ( (j<mo_num).and.(fock_matrix_diag_mo(j+1)-fock_matrix_diag_mo(i) < 1.d-8) )
|
||||
do while ( (j+1<mo_num).and.(fock_matrix_diag_mo(j+1)-fock_matrix_diag_mo(i) < 1.d-8) )
|
||||
j += 1
|
||||
m += 1
|
||||
enddo
|
||||
|
|
|
|||
|
|
@ -576,7 +576,7 @@ logical function is_same_spin(sigma_1, sigma_2)
|
|||
is_same_spin = .false.
|
||||
endif
|
||||
|
||||
end function is_same_spin
|
||||
end
|
||||
|
||||
! ---
|
||||
|
||||
|
|
@ -596,7 +596,7 @@ function Kronecker_delta(i, j) result(delta)
|
|||
delta = 0.d0
|
||||
endif
|
||||
|
||||
end function Kronecker_delta
|
||||
end
|
||||
|
||||
! ---
|
||||
|
||||
|
|
@ -634,7 +634,81 @@ subroutine diagonalize_sym_matrix(N, A, e)
|
|||
print*,'Problem in diagonalize_sym_matrix (dsyev)!!'
|
||||
endif
|
||||
|
||||
end subroutine diagonalize_sym_matrix
|
||||
end
|
||||
|
||||
! ---
|
||||
|
||||
|
||||
subroutine give_degen(A, n, shift, list_degen, n_degen_list)
|
||||
|
||||
BEGIN_DOC
|
||||
! returns n_degen_list :: the number of degenerated SET of elements (i.e. with |A(i)-A(i+1)| below shift)
|
||||
!
|
||||
! for each of these sets, list_degen(1,i) = first degenerate element of the set i,
|
||||
!
|
||||
! list_degen(2,i) = last degenerate element of the set i.
|
||||
END_DOC
|
||||
|
||||
implicit none
|
||||
|
||||
double precision, intent(in) :: A(n)
|
||||
double precision, intent(in) :: shift
|
||||
integer, intent(in) :: n
|
||||
integer, intent(out) :: list_degen(2,n), n_degen_list
|
||||
|
||||
integer :: i, j, n_degen, k
|
||||
logical :: keep_on
|
||||
double precision, allocatable :: Aw(:)
|
||||
|
||||
list_degen = -1
|
||||
allocate(Aw(n))
|
||||
Aw = A
|
||||
i=1
|
||||
k = 0
|
||||
do while(i.lt.n)
|
||||
if(dabs(Aw(i)-Aw(i+1)).lt.shift)then
|
||||
k+=1
|
||||
j=1
|
||||
list_degen(1,k) = i
|
||||
keep_on = .True.
|
||||
do while(keep_on)
|
||||
if(i+j.gt.n)then
|
||||
keep_on = .False.
|
||||
exit
|
||||
endif
|
||||
if(dabs(Aw(i)-Aw(i+j)).lt.shift)then
|
||||
j+=1
|
||||
else
|
||||
keep_on=.False.
|
||||
exit
|
||||
endif
|
||||
enddo
|
||||
n_degen = j
|
||||
list_degen(2,k) = list_degen(1,k)-1 + n_degen
|
||||
j=0
|
||||
keep_on = .True.
|
||||
do while(keep_on)
|
||||
if(i+j+1.gt.n)then
|
||||
keep_on = .False.
|
||||
exit
|
||||
endif
|
||||
if(dabs(Aw(i+j)-Aw(i+j+1)).lt.shift)then
|
||||
Aw(i+j) += (j-n_degen/2) * shift
|
||||
j+=1
|
||||
else
|
||||
keep_on = .False.
|
||||
exit
|
||||
endif
|
||||
enddo
|
||||
Aw(i+n_degen-1) += (n_degen-1-n_degen/2) * shift
|
||||
i+=n_degen
|
||||
else
|
||||
i+=1
|
||||
endif
|
||||
enddo
|
||||
n_degen_list = k
|
||||
|
||||
end
|
||||
|
||||
! ---
|
||||
|
||||
|
|
|
|||
Loading…
Reference in New Issue