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removed STUPID DAMN BUG in ordering of psi_selectors for TC
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external/qp2-dependencies
vendored
2
external/qp2-dependencies
vendored
@ -1 +1 @@
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Subproject commit f40bde0925808bbec0424b57bfcef1b26473a1c8
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Subproject commit ce14f57b50511825a9fedb096749200779d3f4d4
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@ -916,8 +916,18 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
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psi_h_alpha = mat_l(istate, p1, p2)
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alpha_h_psi = mat_r(istate, p1, p2)
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endif
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coef(istate) = alpha_h_psi / delta_E
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e_pert(istate) = coef(istate) * psi_h_alpha
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val = 4.d0 * psi_h_alpha * alpha_h_psi
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tmp = dsqrt(delta_E * delta_E + val)
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if (delta_E < 0.d0) then
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tmp = -tmp
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endif
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e_pert(istate) = 0.5d0 * (tmp - delta_E)
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if(dsqrt(dabs(tmp)).gt.1.d-4.and.dabs(alpha_h_psi).gt.1.d-4)then
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coef(istate) = e_pert(istate) / alpha_h_psi
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else
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coef(istate) = alpha_h_psi / delta_E
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endif
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! if(selection_tc == 1 )then
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! if(e_pert(istate).lt.0.d0)then
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! e_pert(istate) = 0.d0
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@ -78,6 +78,8 @@ subroutine run_stochastic_cipsi
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(N_det < N_det_max) .and. &
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(maxval(abs(pt2_data % pt2(1:N_states))) > pt2_max) &
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)
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print*,'maxval(abs(pt2_data % pt2(1:N_states)))',maxval(abs(pt2_data % pt2(1:N_states)))
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print*,pt2_max
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write(*,'(A)') '--------------------------------------------------------------------------------'
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@ -18,14 +18,14 @@ BEGIN_PROVIDER [ integer, N_det_selectors]
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double precision :: norm, norm_max
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call write_time(6)
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N_det_selectors = N_det
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norm = 1.d0
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do i=1,N_det
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norm = norm - psi_average_norm_contrib_tc(i)
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if (norm - 1.d-10 < 1.d0 - threshold_selectors) then
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N_det_selectors = i
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exit
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endif
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enddo
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! norm = 1.d0
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! do i=1,N_det
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! norm = norm - psi_average_norm_contrib_tc(i)
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! if (norm - 1.d-10 < 1.d0 - threshold_selectors) then
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! N_det_selectors = i
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! exit
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! endif
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! enddo
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N_det_selectors = max(N_det_selectors,N_det_generators)
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call write_int(6,N_det_selectors,'Number of selectors')
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END_PROVIDER
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@ -56,6 +56,7 @@ BEGIN_PROVIDER [double precision, ao_tc_int_chemist, (ao_num, ao_num, ao_num, ao
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do i = 1, ao_num
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do k = 1, ao_num
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ao_tc_int_chemist(k,i,l,j) = tc_grad_square_ao(k,i,l,j) + tc_grad_and_lapl_ao(k,i,l,j) + ao_two_e_coul(k,i,l,j)
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! ao_tc_int_chemist(k,i,l,j) = ao_two_e_coul(k,i,l,j)
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enddo
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enddo
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enddo
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@ -83,6 +84,7 @@ BEGIN_PROVIDER [double precision, ao_tc_int_chemist_test, (ao_num, ao_num, ao_nu
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do i = 1, ao_num
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do k = 1, ao_num
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ao_tc_int_chemist_test(k,i,l,j) = tc_grad_square_ao_test(k,i,l,j) + tc_grad_and_lapl_ao_test(k,i,l,j) + ao_two_e_coul(k,i,l,j)
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! ao_tc_int_chemist_test(k,i,l,j) = ao_two_e_coul(k,i,l,j)
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enddo
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enddo
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enddo
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@ -39,7 +39,7 @@ END_PROVIDER
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psi_average_norm_contrib_sorted_tc(i) = -psi_average_norm_contrib_tc(i)
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iorder(i) = i
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enddo
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call dsort(psi_average_norm_contrib_sorted_tc,iorder,N_det)
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! call dsort(psi_average_norm_contrib_sorted_tc,iorder,N_det)
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do i=1,N_det
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do j=1,N_int
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psi_det_sorted_tc(j,1,i) = psi_det(j,1,iorder(i))
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@ -232,6 +232,7 @@ subroutine double_htilde_three_body_ints_bi_ort(Nint, key_j, key_i, hthree)
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other_spin(1) = 2
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other_spin(2) = 1
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call get_excitation_degree(key_i, key_j, degree, Nint)
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hthree = 0.d0
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@ -94,6 +94,7 @@ subroutine three_comp_two_e_elem(key_i,h1,h2,p1,p2,s1,s2,hthree)
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integer :: ipart, ihole
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double precision :: direct_int, exchange_int
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nexc(1) = 0
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nexc(2) = 0
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!! Get all the holes and particles of key_i with respect to the ROHF determinant
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@ -93,9 +93,9 @@ subroutine H_tc_u_0_nstates_openmp(v_0,u_0,N_st,sze, do_right)
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double precision, allocatable :: u_t(:,:), v_t(:,:)
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!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: u_t
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allocate(u_t(N_st,N_det),v_t(N_st,N_det))
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provide mo_bi_ortho_tc_one_e mo_bi_ortho_tc_two_e
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provide ref_tc_energy_tot fock_op_2_e_tc_closed_shell
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provide eff_2_e_from_3_e_ab eff_2_e_from_3_e_aa eff_2_e_from_3_e_bb
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! provide mo_bi_ortho_tc_one_e mo_bi_ortho_tc_two_e
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! provide ref_tc_energy_tot fock_op_2_e_tc_closed_shell
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! provide eff_2_e_from_3_e_ab eff_2_e_from_3_e_aa eff_2_e_from_3_e_bb
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do k=1,N_st
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call dset_order(u_0(1,k),psi_bilinear_matrix_order,N_det)
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enddo
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