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https://github.com/QuantumPackage/qp2.git
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working on complex cipsi
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17b9b423a9
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@ -20,7 +20,7 @@ subroutine run_cipsi
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logical :: has
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double precision :: relative_error
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PROVIDE H_apply_buffer_allocated
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PROVIDE h_apply_buffer_allocated
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relative_error=PT2_relative_error
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@ -34,7 +34,7 @@ subroutine run_cipsi
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call make_s2_eigenfunction
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endif
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if (is_complex) then
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call diagonalize_CI_complex
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call diagonalize_ci_complex
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else
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call diagonalize_CI
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endif
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@ -94,13 +94,13 @@ subroutine run_cipsi
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norm = 0.d0
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threshold_generators = 1.d0
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SOFT_TOUCH threshold_generators
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if (is_complex) then
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call zmq_pt2_complex(psi_energy_with_nucl_rep,pt2,relative_error,error, variance, &
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norm, 0) ! Stochastic PT2
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else
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! if (is_complex) then
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! call zmq_pt2_complex(psi_energy_with_nucl_rep,pt2,relative_error,error, variance, &
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! norm, 0) ! Stochastic PT2
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! else
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call zmq_pt2(psi_energy_with_nucl_rep,pt2,relative_error,error, variance, &
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norm, 0) ! Stochastic PT2
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endif
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! endif
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threshold_generators = threshold_generators_save
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SOFT_TOUCH threshold_generators
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endif
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@ -127,11 +127,12 @@ subroutine run_cipsi
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n_det_before = N_det
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to_select = int(sqrt(dble(N_states))*dble(N_det)*selection_factor)
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to_select = max(N_states_diag, to_select)
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call zmq_selection(to_select, pt2, variance, norm)
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if (is_complex) then
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call zmq_selection_complex(to_select, pt2, variance, norm)
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! call zmq_selection_complex(to_select, pt2, variance, norm)
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PROVIDE psi_coef_complex
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else
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call zmq_selection(to_select, pt2, variance, norm)
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! call zmq_selection(to_select, pt2, variance, norm)
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PROVIDE psi_coef
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endif
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PROVIDE psi_det
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@ -168,13 +169,13 @@ print *, (correlation_energy_ratio <= correlation_energy_ratio_max)
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norm(:) = 0.d0
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threshold_generators = 1d0
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SOFT_TOUCH threshold_generators
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if (is_complex) then
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call zmq_pt2_complex(psi_energy_with_nucl_rep, pt2,relative_error,error,variance, &
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norm,0) ! Stochastic PT2
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else
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! if (is_complex) then
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! call zmq_pt2_complex(psi_energy_with_nucl_rep, pt2,relative_error,error,variance, &
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! norm,0) ! Stochastic PT2
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! else
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call ZMQ_pt2(psi_energy_with_nucl_rep, pt2,relative_error,error,variance, &
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norm,0) ! Stochastic PT2
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endif
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! endif
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SOFT_TOUCH threshold_generators
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endif
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print *, 'N_det = ', N_det
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@ -63,11 +63,19 @@ logical function testTeethBuilding(minF, N)
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norm = 0.d0
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double precision :: norm
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if (is_complex) then
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do i=N_det_generators,1,-1
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tilde_w(i) = cdabs(psi_coef_sorted_gen_complex(i,pt2_stoch_istate) * &
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psi_coef_sorted_gen_complex(i,pt2_stoch_istate))
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norm = norm + tilde_w(i)
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enddo
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else
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do i=N_det_generators,1,-1
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tilde_w(i) = psi_coef_sorted_gen(i,pt2_stoch_istate) * &
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psi_coef_sorted_gen(i,pt2_stoch_istate)
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norm = norm + tilde_w(i)
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enddo
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endif
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f = 1.d0/norm
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tilde_w(:) = tilde_w(:) * f
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@ -126,11 +134,19 @@ subroutine ZMQ_pt2(E, pt2,relative_error, error, variance, norm, N_in)
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integer(ZMQ_PTR), external :: new_zmq_to_qp_run_socket
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type(selection_buffer) :: b
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if (is_complex) then
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PROVIDE psi_bilinear_matrix_columns_loc psi_det_alpha_unique psi_det_beta_unique
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PROVIDE psi_bilinear_matrix_rows psi_det_sorted_order psi_bilinear_matrix_order
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PROVIDE psi_bilinear_matrix_transp_rows_loc psi_bilinear_matrix_transp_columns
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PROVIDE psi_bilinear_matrix_transp_order psi_selectors_coef_transp_complex psi_det_sorted
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PROVIDE psi_det_hii selection_weight pseudo_sym
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else
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PROVIDE psi_bilinear_matrix_columns_loc psi_det_alpha_unique psi_det_beta_unique
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PROVIDE psi_bilinear_matrix_rows psi_det_sorted_order psi_bilinear_matrix_order
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PROVIDE psi_bilinear_matrix_transp_rows_loc psi_bilinear_matrix_transp_columns
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PROVIDE psi_bilinear_matrix_transp_order psi_selectors_coef_transp psi_det_sorted
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PROVIDE psi_det_hii selection_weight pseudo_sym
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endif
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if (h0_type == 'SOP') then
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PROVIDE psi_occ_pattern_hii det_to_occ_pattern
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@ -159,8 +175,15 @@ subroutine ZMQ_pt2(E, pt2,relative_error, error, variance, norm, N_in)
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state_average_weight(pt2_stoch_istate) = 1.d0
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TOUCH state_average_weight pt2_stoch_istate selection_weight
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if (is_complex) then
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!todo: psi_selectors isn't linked to psi_selectors_coef anymore; should we provide both?
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PROVIDE nproc pt2_F mo_two_e_integrals_in_map mo_one_e_integrals_complex pt2_w
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PROVIDE psi_selectors pt2_u pt2_J pt2_R
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else
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PROVIDE nproc pt2_F mo_two_e_integrals_in_map mo_one_e_integrals pt2_w
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PROVIDE psi_selectors pt2_u pt2_J pt2_R
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endif
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call new_parallel_job(zmq_to_qp_run_socket, zmq_socket_pull, 'pt2')
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integer, external :: zmq_put_psi
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@ -242,6 +265,7 @@ subroutine ZMQ_pt2(E, pt2,relative_error, error, variance, norm, N_in)
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double precision :: mem_collector, mem, rss
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!todo: check memory allocation for complex
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call resident_memory(rss)
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mem_collector = 8.d0 * & ! bytes
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@ -752,9 +776,15 @@ END_PROVIDER
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tilde_cW(0) = 0d0
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if (is_complex) then
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do i=1,N_det_generators
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tilde_w(i) = cdabs(psi_coef_sorted_gen_complex(i,pt2_stoch_istate))**2 !+ 1.d-20
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enddo
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else
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do i=1,N_det_generators
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tilde_w(i) = psi_coef_sorted_gen(i,pt2_stoch_istate)**2 !+ 1.d-20
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enddo
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endif
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double precision :: norm
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norm = 0.d0
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@ -773,7 +803,7 @@ END_PROVIDER
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pt2_n_0(1) = 0
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do
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pt2_u_0 = tilde_cW(pt2_n_0(1))
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r = tilde_cW(pt2_n_0(1) + pt2_minDetInFirstTeeth)
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r = tilde_cW(pt2_n_0(1) + pt2_mindetinfirstteeth)
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pt2_W_T = (1d0 - pt2_u_0) / dble(pt2_N_teeth)
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if(pt2_W_T >= r - pt2_u_0) then
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exit
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@ -799,7 +829,7 @@ END_PROVIDER
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endif
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ASSERT(tooth_width > 0.d0)
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do i=pt2_n_0(t)+1, pt2_n_0(t+1)
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pt2_w(i) = tilde_w(i) * pt2_W_T / tooth_width
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pt2_w(i) = tilde_w(i) * pt2_w_t / tooth_width
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end do
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end do
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@ -22,6 +22,7 @@ subroutine run_selection_slave(thread,iproc,energy)
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double precision :: variance(N_states)
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double precision :: norm(N_states)
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!todo: check for providers that are now unlinked for real/complex
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PROVIDE psi_bilinear_matrix_columns_loc psi_det_alpha_unique psi_det_beta_unique
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PROVIDE psi_bilinear_matrix_rows psi_det_sorted_order psi_bilinear_matrix_order
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PROVIDE psi_bilinear_matrix_transp_rows_loc psi_bilinear_matrix_transp_columns
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@ -758,7 +758,7 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
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if (.not.is_a_1h1p(det)) cycle
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endif
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Hii = diag_H_mat_elem_fock(psi_det_generators(1,1,i_generator),det,fock_diag_tmp,N_int)
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Hii = diag_h_mat_elem_fock(psi_det_generators(1,1,i_generator),det,fock_diag_tmp,N_int)
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w = 0d0
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@ -14,10 +14,17 @@ subroutine run_slave_cipsi
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end
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subroutine provide_everything
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if (is_complex) then
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PROVIDE H_apply_buffer_allocated mo_two_e_integrals_in_map psi_det_generators psi_coef_generators_complex psi_det_sorted_bit psi_selectors n_det_generators n_states generators_bitmask zmq_context N_states_diag
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PROVIDE pt2_e0_denominator mo_num N_int ci_energy mpi_master zmq_state zmq_context
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PROVIDE psi_det psi_coef_complex threshold_generators state_average_weight
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PROVIDE N_det_selectors pt2_stoch_istate N_det selection_weight pseudo_sym
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else
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PROVIDE H_apply_buffer_allocated mo_two_e_integrals_in_map psi_det_generators psi_coef_generators psi_det_sorted_bit psi_selectors n_det_generators n_states generators_bitmask zmq_context N_states_diag
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PROVIDE pt2_e0_denominator mo_num N_int ci_energy mpi_master zmq_state zmq_context
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PROVIDE psi_det psi_coef threshold_generators state_average_weight
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PROVIDE N_det_selectors pt2_stoch_istate N_det selection_weight pseudo_sym
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endif
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end
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subroutine run_slave_main
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@ -51,9 +58,15 @@ subroutine run_slave_main
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zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
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if (is_complex) then
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PROVIDE psi_det psi_coef_complex threshold_generators state_average_weight mpi_master
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PROVIDE zmq_state N_det_selectors pt2_stoch_istate N_det pt2_e0_denominator
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PROVIDE N_det_generators N_states N_states_diag pt2_e0_denominator mpi_rank
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else
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PROVIDE psi_det psi_coef threshold_generators state_average_weight mpi_master
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PROVIDE zmq_state N_det_selectors pt2_stoch_istate N_det pt2_e0_denominator
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PROVIDE N_det_generators N_states N_states_diag pt2_e0_denominator mpi_rank
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endif
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IRP_IF MPI
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call MPI_BARRIER(MPI_COMM_WORLD, ierr)
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@ -36,7 +36,11 @@ subroutine run_stochastic_cipsi
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if (s2_eig) then
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call make_s2_eigenfunction
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endif
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if (is_complex) then
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call diagonalize_ci_complex
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else
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call diagonalize_ci
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endif
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call save_wavefunction
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call ezfio_has_hartree_fock_energy(has)
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@ -60,7 +64,11 @@ subroutine run_stochastic_cipsi
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if (s2_eig) then
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call make_s2_eigenfunction
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endif
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if (is_complex) then
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call diagonalize_ci_complex
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else
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call diagonalize_CI
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endif
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call save_wavefunction
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endif
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@ -84,8 +92,13 @@ subroutine run_stochastic_cipsi
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pt2 = 0.d0
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variance = 0.d0
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norm = 0.d0
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if (is_complex) then
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call zmq_pt2_complex(psi_energy_with_nucl_rep,pt2,relative_error,error, variance, &
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norm, to_select) ! Stochastic PT2 and selection
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else
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call zmq_pt2(psi_energy_with_nucl_rep,pt2,relative_error,error, variance, &
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norm, to_select) ! Stochastic PT2 and selection
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endif
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do k=1,N_states
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rpt2(k) = pt2(k)/(1.d0 + norm(k))
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@ -107,14 +120,22 @@ subroutine run_stochastic_cipsi
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if (qp_stop()) exit
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! Add selected determinants
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call copy_H_apply_buffer_to_wf()
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call copy_h_apply_buffer_to_wf()
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! call save_wavefunction
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if (is_complex) then
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PROVIDE psi_coef_complex
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else
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PROVIDE psi_coef
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endif
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PROVIDE psi_det
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PROVIDE psi_det_sorted
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if (is_complex) then
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call diagonalize_ci_complex
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else
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call diagonalize_CI
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endif
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call save_wavefunction
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call save_energy(psi_energy_with_nucl_rep, zeros)
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if (qp_stop()) exit
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@ -122,7 +143,11 @@ subroutine run_stochastic_cipsi
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if (.not.qp_stop()) then
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if (N_det < N_det_max) then
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if (is_complex) then
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call diagonalize_ci_complex
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else
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call diagonalize_CI
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endif
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call save_wavefunction
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call save_energy(psi_energy_with_nucl_rep, zeros)
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endif
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@ -130,8 +155,13 @@ subroutine run_stochastic_cipsi
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pt2(:) = 0.d0
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variance(:) = 0.d0
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norm(:) = 0.d0
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if (is_complex) then
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call zmq_pt2_complex(psi_energy_with_nucl_rep, pt2,relative_error,error,variance, &
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norm,0) ! Stochastic PT2
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else
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call ZMQ_pt2(psi_energy_with_nucl_rep, pt2,relative_error,error,variance, &
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norm,0) ! Stochastic PT2
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endif
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do k=1,N_states
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rpt2(k) = pt2(k)/(1.d0 + norm(k))
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@ -17,6 +17,7 @@ subroutine ZMQ_selection(N_in, pt2, variance, norm)
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N = max(N_in,1)
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if (.True.) then
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!todo: some providers have becom unlinked for real/complex (det/coef); do these need to be provided?
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PROVIDE pt2_e0_denominator nproc
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PROVIDE psi_bilinear_matrix_columns_loc psi_det_alpha_unique psi_det_beta_unique
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PROVIDE psi_bilinear_matrix_rows psi_det_sorted_order psi_bilinear_matrix_order
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@ -105,10 +106,17 @@ subroutine ZMQ_selection(N_in, pt2, variance, norm)
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f(:) = 1.d0
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if (.not.do_pt2) then
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double precision :: f(N_states), u_dot_u
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if (is_complex) then
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double precision :: u_dot_u_complex
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do k=1,min(N_det,N_states)
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f(k) = 1.d0 / u_dot_u_complex(psi_selectors_coef_complex(1,k), N_det_selectors)
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enddo
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else
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do k=1,min(N_det,N_states)
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f(k) = 1.d0 / u_dot_u(psi_selectors_coef(1,k), N_det_selectors)
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enddo
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endif
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endif
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!$OMP PARALLEL DEFAULT(shared) SHARED(b, pt2, variance, norm) PRIVATE(i) NUM_THREADS(nproc_target+1)
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i = omp_get_thread_num()
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@ -1,14 +1,41 @@
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-------------------------------------------------------------------------------------
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current:
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select_connected
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select_singles_and_doubles (this should be separated real/complex)
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spot_isinwf (same for real/complex)
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splash_pq (separate real/complex)
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get_d{0,1,2} (separate real/complex)
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fill_buffer_double (separate real/complex)
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fci
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run_cipsi
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zmq_pt2_complex
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run_{,stochastic_}cipsi
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everything okay except:
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zmq_pt2{,_complex} (todo: combine real/complex)
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selection buffer? (val, mini)?
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selection_slave_inproc
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run_selection_slave
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select_connected
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pt2_slave_inproc
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run_pt2_slave{,_large,_small}
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select_connected
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zmq_selection_complex
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selection_collector
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pull_selection_results
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add_to_selection_buffer
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selection_slave_inproc
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run_selection_slave (has split for complex?)
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select_connected
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run_slave_cipsi
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run_stochastic_cipsi
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run_slave_main
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change memory allocation for complex (first see how many arrays will need to change type)
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run_pt2_slave (large/small?)
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select_connected
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selection_buffer:
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if anything complex, need to change zmq calls
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{push,pull}_pt2_results
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-------------------------------------------------------------------------------------
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