cipsi

CIPSI algorithm.

The run_stochastic_cipsi() and run_cipsi() subroutines start with a single determinant, or with the wave function in the EZFIO database if determinants read_wf is true.

The run_cipsi() subroutine iteratively:

• Selects the most important determinants from the external space and adds them to the internal space
• If determinants s2_eig is true, it adds all the necessary determinants to allow the eigenstates of \(\hat H\) to be eigenstates of \(\widehat{S^2}\)
• Diagonalizes \(\hat H\) in the enlarged internal space
• Computes the PT2 contribution to the energy stochastically [13] or deterministically, depending on perturbation do_pt2
• Extrapolates the variational energy by fitting \(E=E_\text{FCI} - \alpha\, E_\text{PT2}\)

The difference between run_stochastic_cipsi() and run_cipsi() is that run_stochastic_cipsi() selects the determinants on the fly with the computation of the stochastic PT2 [13]. Hence, it is a semi-stochastic selection. It

• Selects the most important determinants from the external space and adds them to the internal space, on the fly with the computation of the PT2 with the stochastic algorithm presented in [13].
• If determinants s2_eig is true, it adds all the necessary determinants to allow the eigenstates of \(\hat H\) to be eigenstates of \(\widehat{S^2}\)
• Extrapolates the variational energy by fitting \(E=E_\text{FCI} - \alpha\, E_\text{PT2}\)
• Diagonalizes \(\hat H\) in the enlarged internal space

The number of selected determinants at each iteration will be such that the size of the wave function will double at every iteration. If determinants s2_eig is true, then the number of selected determinants will be 1.5x the current number, and then all the additional determinants will be added.

By default, the program will stop when more than one million determinants have been selected, or when the PT2 energy is below \(10^{-4}\).

The variational and PT2 energies of the iterations are stored in the EZFIO database, in the iterations module.

Computation of the PT2 energy

At each iteration, the PT2 energy is computed considering the Epstein-Nesbet zeroth-order Hamiltonian:

\[E_{\text{PT2}} = \sum_{ \alpha } \frac{|\langle \Psi_S | \hat{H} | \alpha \rangle|^2} {E - \langle \alpha | \hat{H} | \alpha \rangle}\]

where the \(|\alpha \rangle\) determinants are generated by applying all the single and double excitation operators to all the determinants of the wave function \(\Psi_G\).

When the hybrid-deterministic/stochastic algorithm is chosen (default), \(Psi_G = \Psi_S = \Psi\), the full wavefunction expanded in the internal space. When the deterministic algorithm is chosen (perturbation do_pt2 is set to false), \(Psi_G\) is a truncation of \(|\Psi \rangle\) using determinants threshold_generators, and \(Psi_S\) is a truncation of \(|\Psi \rangle\) using determinants threshold_selectors, and re-weighted by \(1/\langle \Psi_s | \Psi_s \rangle\).

At every iteration, while computing the PT2, the variance of the wave function is also computed:

\[\begin{split}\sigma^2 & = \langle \Psi | \hat{H}^2 | \Psi \rangle - \langle \Psi | \hat{H} | \Psi \rangle^2 \\ & = \sum_{i \in \text{FCI}} \langle \Psi | \hat{H} | i \rangle \langle i | \hat{H} | \Psi \rangle - \langle \Psi | \hat{H} | \Psi \rangle^2 \\ & = \sum_{ \alpha } \langle |\Psi | \hat{H} | \alpha \rangle|^2.\end{split}\]

The expression of the variance is the same as the expression of the PT2, with a denominator of 1. It measures how far the wave function is from the FCI solution. Note that the absence of denominator in the Heat-Bath selected CI method is selection method by minimization of the variance, whereas CIPSI is a selection method by minimization of the energy.

If perturbation do_pt2 is set to false, then the stochastic PT2 is not computed, and an approximate value is obtained from the CIPSI selection. The calculation is faster, but the extrapolated FCI value is less accurate. This way of running the code should be used when the only goal is to generate a wave function, as for using CIPSI wave functions as trial wave functions of QMC calculations for example.

The PT2 program reads the wave function of the EZFIO database and computes the energy and the PT2 contribution.

State-averaging

Extrapolated FCI energy

An estimate of the FCI energy is computed by extrapolating

\[E=E_\text{FCI} - \alpha\, E_\text{PT2}\]

This extrapolation is done for all the requested states, and excitation energies are printed as energy differences between the extrapolated energies of the excited states and the extrapolated energy of the ground state.

The extrapolations are given considering the 2 last points, the 3 last points, …, the 7 last points. The extrapolated value should be chosen such that the extrpolated value is stable with the number of points.

Providers

initialize_pt2_e0_denominator

File : cipsi/energy.irp.f

logical :: initialize_pt2_e0_denominator

If true, initialize pt2_E0_denominator

Needed by:

pt2_e0_denominator

nthreads_pt2

File : cipsi/environment.irp.f

integer :: nthreads_pt2

Number of threads for Davidson

Needs:

mpi_master

nproc

pt2_collector:()

File : cipsi/pt2_stoch_routines.irp.f

subroutine pt2_collector(zmq_socket_pull, E, relative_error, pt2, error,  &

variance, norm, b, N_)

Needs:

pt2_j pt2_stoch_istate n_states

pt2_f pt2_w n_det_generators

pt2_n_teeth pt2_u

Called by:

zmq_pt2()

Calls:

add_to_selection_buffer() check_mem() create_selection_buffer()

delete_selection_buffer() end_zmq_to_qp_run_socket() pull_pt2_results()

sleep() sort_selection_buffer() wall_time()

pt2_cw

File : cipsi/pt2_stoch_routines.irp.f

double precision, allocatable   :: pt2_w        (N_det_generators)
double precision, allocatable   :: pt2_cw       (0:N_det_generators)
double precision        :: pt2_w_t
double precision        :: pt2_u_0
integer, allocatable    :: pt2_n_0      (pt2_N_teeth+1)

Needs:

n_det_generators psi_det_sorted_gen

pt2_n_teeth pt2_stoch_istate

qp_max_mem

Needed by:

pt2_j

pt2_e0_denominator

File : cipsi/energy.irp.f

double precision, allocatable   :: pt2_e0_denominator   (N_states)

E0 in the denominator of the PT2

Needs:

barycentric_electronic_energy h0_type initialize_pt2_e0_denominator

mpi_master n_states

nuclear_repulsion psi_energy

pt2_f

File : cipsi/pt2_stoch_routines.irp.f

integer, allocatable    :: pt2_f        (N_det_generators)
integer :: pt2_n_tasks_max

Needs:

elec_num n_core_orb

n_det_generators n_det_selectors

n_states psi_det_sorted_gen

pt2_j

File : cipsi/pt2_stoch_routines.irp.f

integer, allocatable    :: pt2_j        (N_det_generators)
integer, allocatable    :: pt2_r        (N_det_generators)

Needs:

n_det_generators pt2_n_tasks

pt2_n_teeth pt2_u

pt2_w qp_max_mem

pt2_mindetinfirstteeth

File : cipsi/pt2_stoch_routines.irp.f

integer :: pt2_n_teeth
integer :: pt2_mindetinfirstteeth

Needs:

mpi_master n_det_generators

psi_det_sorted_gen

pt2_stoch_istate

Needed by:

pt2_j

pt2_w

pt2_n_0

File : cipsi/pt2_stoch_routines.irp.f

double precision, allocatable   :: pt2_w        (N_det_generators)
double precision, allocatable   :: pt2_cw       (0:N_det_generators)
double precision        :: pt2_w_t
double precision        :: pt2_u_0
integer, allocatable    :: pt2_n_0      (pt2_N_teeth+1)

Needs:

n_det_generators psi_det_sorted_gen

pt2_n_teeth pt2_stoch_istate

qp_max_mem

Needed by:

pt2_j

pt2_n_tasks

File : cipsi/pt2_stoch_routines.irp.f

integer :: pt2_n_tasks

Number of parallel tasks for the Monte Carlo

Needs:

n_det_generators

Needed by:

pt2_j

pt2_n_tasks_max

File : cipsi/pt2_stoch_routines.irp.f

integer, allocatable    :: pt2_f        (N_det_generators)
integer :: pt2_n_tasks_max

Needs:

elec_num n_core_orb

n_det_generators n_det_selectors

n_states psi_det_sorted_gen

pt2_n_teeth

File : cipsi/pt2_stoch_routines.irp.f

integer :: pt2_n_teeth
integer :: pt2_mindetinfirstteeth

Needs:

mpi_master n_det_generators

psi_det_sorted_gen

pt2_stoch_istate

Needed by:

pt2_j

pt2_w

pt2_r

File : cipsi/pt2_stoch_routines.irp.f

integer, allocatable    :: pt2_j        (N_det_generators)
integer, allocatable    :: pt2_r        (N_det_generators)

Needs:

n_det_generators pt2_n_tasks

pt2_n_teeth pt2_u

pt2_w qp_max_mem

pt2_stoch_istate

File : cipsi/pt2_stoch_routines.irp.f

integer :: pt2_stoch_istate

State for stochatsic PT2

Needed by:

pt2_n_teeth

pt2_w

pt2_u

File : cipsi/pt2_stoch_routines.irp.f

double precision, allocatable   :: pt2_u        (N_det_generators)

Needs:

n_det_generators

Needed by:

pt2_j

pt2_u_0

File : cipsi/pt2_stoch_routines.irp.f

double precision, allocatable   :: pt2_w        (N_det_generators)
double precision, allocatable   :: pt2_cw       (0:N_det_generators)
double precision        :: pt2_w_t
double precision        :: pt2_u_0
integer, allocatable    :: pt2_n_0      (pt2_N_teeth+1)

Needs:

n_det_generators psi_det_sorted_gen

pt2_n_teeth pt2_stoch_istate

qp_max_mem

Needed by:

pt2_j

pt2_w

File : cipsi/pt2_stoch_routines.irp.f

double precision, allocatable   :: pt2_w        (N_det_generators)
double precision, allocatable   :: pt2_cw       (0:N_det_generators)
double precision        :: pt2_w_t
double precision        :: pt2_u_0
integer, allocatable    :: pt2_n_0      (pt2_N_teeth+1)

Needs:

n_det_generators psi_det_sorted_gen

pt2_n_teeth pt2_stoch_istate

qp_max_mem

Needed by:

pt2_j

pt2_w_t

File : cipsi/pt2_stoch_routines.irp.f

double precision, allocatable   :: pt2_w        (N_det_generators)
double precision, allocatable   :: pt2_cw       (0:N_det_generators)
double precision        :: pt2_w_t
double precision        :: pt2_u_0
integer, allocatable    :: pt2_n_0      (pt2_N_teeth+1)

Needs:

n_det_generators psi_det_sorted_gen

pt2_n_teeth pt2_stoch_istate

qp_max_mem

Needed by:

pt2_j

selection_weight

File : cipsi/selection.irp.f

double precision, allocatable   :: selection_weight     (N_states)

Weights used in the selection criterion

Needs:

c0_weight

n_states

Subroutines / functions

add_to_selection_buffer:()

File : cipsi/selection_buffer.irp.f

subroutine add_to_selection_buffer(b, det, val)

Needs:

n_int

Called by:

fill_buffer_double()

pt2_collector()

selection_collector()

Calls:

sort_selection_buffer()

bitstring_to_list_in_selection:()

File : cipsi/selection.irp.f

subroutine bitstring_to_list_in_selection( string, list, n_elements, Nint)

Gives the inidices(+1) of the bits set to 1 in the bit string

Called by:

splash_pq()

spot_isinwf()

create_selection_buffer:()

File : cipsi/selection_buffer.irp.f

subroutine create_selection_buffer(N, siz_, res)

Needs:

n_int

Called by:

pt2_collector() run_pt2_slave()

run_selection_slave() selection_collector()

zmq_pt2() zmq_selection()

Calls:

check_mem()

delete_selection_buffer:()

File : cipsi/selection_buffer.irp.f

subroutine delete_selection_buffer(b)

Called by:

pt2_collector() run_pt2_slave()

run_selection_slave() selection_collector()

zmq_pt2() zmq_selection()

fill_buffer_double:()

File : cipsi/selection.irp.f

subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_diag_tmp, E0, pt2, variance, norm, mat, buf)

Needs:

psi_occ_pattern_hii det_to_occ_pattern selection_weight mo_num

n_states n_int psi_det_hii

do_only_1h1p h0_type psi_det_generators

Called by:

select_singles_and_doubles()

Calls:

add_to_selection_buffer()

apply_holes()

apply_particles()

get_d0:()

File : cipsi/selection.irp.f

subroutine get_d0(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)

Needs:

n_states n_int

mo_integrals_map

mo_num

Called by:

splash_pq()

Calls:

apply_particles()

get_mo_two_e_integrals()

i_h_j()

get_d1:()

File : cipsi/selection.irp.f

subroutine get_d1(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)

Needs:

n_states n_int

mo_integrals_map

mo_num

Called by:

splash_pq()

Calls:

apply_particles()

get_mo_two_e_integrals()

i_h_j()

get_d2:()

File : cipsi/selection.irp.f

subroutine get_d2(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)

Needs:

n_states

n_int

mo_num

Called by:

splash_pq()

get_mask_phase:()

File : cipsi/selection.irp.f

subroutine get_mask_phase(det1, pm, Nint)

Called by:

splash_pq()

get_phase_bi:()

File : cipsi/selection.irp.f

double precision function get_phase_bi(phasemask, s1, s2, h1, p1, h2, p2, Nint)

make_selection_buffer_s2:()

File : cipsi/selection_buffer.irp.f

subroutine make_selection_buffer_s2(b)

Needs:

elec_alpha_num

n_int

Called by:

zmq_pt2()

zmq_selection()

Calls:

check_mem() dsort()

i8sort() occ_pattern_to_dets()

occ_pattern_to_dets_size()

merge_selection_buffers:()

File : cipsi/selection_buffer.irp.f

subroutine merge_selection_buffers(b1, b2)

Merges the selection buffers b1 and b2 into b2

Needs:

n_int

Called by:

run_pt2_slave()

run_selection_slave()

Calls:

check_mem()

past_d1:()

File : cipsi/selection.irp.f

subroutine past_d1(bannedOrb, p)

Needs:

mo_num

Called by:

splash_pq()

past_d2:()

File : cipsi/selection.irp.f

subroutine past_d2(banned, p, sp)

Needs:

mo_num

Called by:

splash_pq()

provide_everything:()

File : cipsi/slave_cipsi.irp.f

subroutine provide_everything

Needs:

generators_bitmask pt2_stoch_istate psi_selectors psi_det zmq_state psi_coef mpi_master n_det

zmq_context n_det_selectors state_average_weight mo_num mo_two_e_integrals_in_map pt2_e0_denominator ci_energy n_states_diag

threshold_generators psi_det_sorted_bit n_states h_apply_buffer_allocated n_det_generators psi_det_generators n_int psi_det_generators

Called by:

run_slave_cipsi()

pt2_find_sample:()

File : cipsi/pt2_stoch_routines.irp.f

integer function pt2_find_sample(v, w)

Needs:

n_det_generators

pt2_find_sample_lr:()

File : cipsi/pt2_stoch_routines.irp.f

integer function pt2_find_sample_lr(v, w, l_in, r_in)

Needs:

n_det_generators

pt2_slave_inproc:()

File : cipsi/pt2_stoch_routines.irp.f

subroutine pt2_slave_inproc(i)

Needs:

pt2_e0_denominator

Called by:

zmq_pt2()

Calls:

run_pt2_slave()

pull_pt2_results:()

File : cipsi/run_pt2_slave.irp.f

subroutine pull_pt2_results(zmq_socket_pull, index, pt2, variance, norm, task_id, n_tasks, b)

Needs:

n_states

n_int

Called by:

pt2_collector()

pull_selection_results:()

File : cipsi/run_selection_slave.irp.f

subroutine pull_selection_results(zmq_socket_pull, pt2, variance, norm, val, det, N, task_id, ntask)

Needs:

n_states

n_int

Called by:

selection_collector()

push_pt2_results:()

File : cipsi/run_pt2_slave.irp.f

subroutine push_pt2_results(zmq_socket_push, index, pt2, variance, norm, b, task_id, n_tasks)

Needs:

n_states

n_int

Called by:

run_pt2_slave()

push_selection_results:()

File : cipsi/run_selection_slave.irp.f

subroutine push_selection_results(zmq_socket_push, pt2, variance, norm, b, task_id, ntask)

Needs:

n_states

n_int

Called by:

run_selection_slave()

remove_duplicates_in_selection_buffer:()

File : cipsi/selection_buffer.irp.f

subroutine remove_duplicates_in_selection_buffer(b)

Needs:

n_int

Called by:

zmq_pt2()

Calls:

check_mem()

i8sort()

run_cipsi:()

File : cipsi/cipsi.irp.f

subroutine run_cipsi

Selected Full Configuration Interaction with deterministic selection and stochastic PT2.

Needs:

correlation_energy_ratio_max n_iter psi_energy_with_nucl_rep psi_occ_pattern n_det_max n_states h_apply_buffer_allocated

n_det s2_eig do_pt2 psi_energy pt2_relative_error ref_bitmask_energy

psi_det n_states_diag psi_coef psi_det_sorted pt2_max threshold_generators

Called by:

fci()

Calls:

check_mem() diagonalize_ci() ezfio_get_hartree_fock_energy() ezfio_has_hartree_fock_energy() make_s2_eigenfunction()

print_extrapolated_energy() print_summary() save_energy() save_iterations()

save_wavefunction() write_double() zmq_pt2() zmq_selection()

Touches:

ci_electronic_energy ci_electronic_energy ci_energy ci_electronic_energy n_det psi_occ_pattern

c0_weight psi_coef psi_det_sorted_bit psi_det psi_det_size

psi_det_sorted_bit psi_occ_pattern pt2_stoch_istate state_average_weight threshold_generators

run_pt2_slave:()

File : cipsi/run_pt2_slave.irp.f

subroutine run_pt2_slave(thread,iproc,energy)

Needs:

n_states_diag n_states

pt2_f

nproc

Called by:

pt2_slave_inproc()

run_slave_main()

Calls:

check_mem() create_selection_buffer() delete_selection_buffer() end_zmq_push_socket()

end_zmq_to_qp_run_socket() merge_selection_buffers() push_pt2_results() select_connected()

sleep() sort_selection_buffer() wall_time()

run_selection_slave:()

File : cipsi/run_selection_slave.irp.f

subroutine run_selection_slave(thread,iproc,energy)

Needs:

psi_det_beta_unique psi_bilinear_matrix_values psi_bilinear_matrix_transp_values psi_bilinear_matrix_transp_rows_loc n_states

pt2_f psi_bilinear_matrix_values psi_bilinear_matrix_transp_values n_int psi_det_alpha_unique

psi_det_sorted psi_det_sorted psi_bilinear_matrix_columns_loc psi_selectors_coef_transp

Called by:

run_slave_main()

selection_slave_inproc()

Calls:

create_selection_buffer() delete_selection_buffer() end_zmq_push_socket()

end_zmq_to_qp_run_socket() merge_selection_buffers() push_selection_results()

select_connected() sleep() sort_selection_buffer()

run_slave_cipsi:()

File : cipsi/slave_cipsi.irp.f

subroutine run_slave_cipsi

Helper program for distributed parallelism

Needs:

read_wf

distributed_davidson

Called by:

fci()

pt2()

Calls:

omp_set_nested() provide_everything()

run_slave_main()

switch_qp_run_to_master()

Touches:

distributed_davidson pt2_e0_denominator

pt2_stoch_istate read_wf

state_average_weight threshold_generators

run_slave_main:()

File : cipsi/slave_cipsi.irp.f

subroutine run_slave_main

Needs:

psi_coef mpi_rank zmq_state state_average_weight mpi_master

pt2_stoch_istate n_states n_det pt2_e0_denominator n_det_selectors

n_det_generators psi_det n_states_diag zmq_context threshold_generators

Called by:

run_slave_cipsi()

Calls:

davidson_slave_tcp() mpi_print() omp_set_nested()

run_pt2_slave() run_selection_slave() sleep()

wait_for_states() wall_time() write_double()

Touches:

pt2_e0_denominator pt2_stoch_istate

state_average_weight

threshold_generators

run_stochastic_cipsi:()

File : cipsi/stochastic_cipsi.irp.f

subroutine run_stochastic_cipsi

Selected Full Configuration Interaction with Stochastic selection and PT2.

Needs:

correlation_energy_ratio_max n_iter psi_energy_with_nucl_rep psi_occ_pattern n_det_max n_states

h_apply_buffer_allocated n_det s2_eig psi_energy pt2_relative_error ref_bitmask_energy

psi_det n_states_diag psi_coef psi_det_sorted pt2_max threshold_generators

Called by:

fci()

Calls:

check_mem() copy_h_apply_buffer_to_wf() diagonalize_ci() ezfio_get_hartree_fock_energy() ezfio_has_hartree_fock_energy()

make_s2_eigenfunction() print_extrapolated_energy() print_summary() save_energy()

save_iterations() save_wavefunction() write_double() zmq_pt2()

Touches:

ci_electronic_energy ci_electronic_energy ci_energy ci_electronic_energy n_det psi_occ_pattern

c0_weight psi_coef psi_det_sorted_bit psi_det psi_det_size

psi_det_sorted_bit psi_occ_pattern pt2_stoch_istate state_average_weight threshold_generators

select_connected:()

File : cipsi/selection.irp.f

subroutine select_connected(i_generator,E0,pt2,variance,norm,b,subset,csubset)

Needs:

generators_bitmask mo_num

n_states n_int

n_generators_bitmask psi_det_generators

Called by:

run_pt2_slave()

run_selection_slave()

Calls:

build_fock_tmp()

select_singles_and_doubles()

select_singles_and_doubles:()

File : cipsi/selection.irp.f

subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,pt2,variance,norm,buf,subset,csubset)

WARNING /!: It is assumed that the generators and selectors are psi_det_sorted

Needs:

psi_det_beta_unique psi_bilinear_matrix_values psi_bilinear_matrix_transp_values mo_num psi_bilinear_matrix_transp_rows_loc n_states n_det

psi_bilinear_matrix_transp_values elec_alpha_num n_det_selectors psi_bilinear_matrix_transp_values psi_bilinear_matrix_values n_int psi_det_generators

psi_bilinear_matrix_values psi_det_alpha_unique psi_det_sorted psi_det_sorted psi_bilinear_matrix_columns_loc psi_selectors_coef_transp

Called by:

select_connected()

Calls:

apply_hole() bitstring_to_list_ab() check_mem()

fill_buffer_double() get_excitation_degree_spin() isort()

splash_pq() spot_isinwf()

selection_collector:()

File : cipsi/zmq_selection.irp.f

subroutine selection_collector(zmq_socket_pull, b, N, pt2, variance, norm)

Needs:

n_det_generators

n_states

Called by:

zmq_selection()

Calls:

add_to_selection_buffer() check_mem() create_selection_buffer()

delete_selection_buffer() end_zmq_to_qp_run_socket()

pull_selection_results() sort_selection_buffer()

selection_slave_inproc:()

File : cipsi/zmq_selection.irp.f

subroutine selection_slave_inproc(i)

Needs:

pt2_e0_denominator

Called by:

zmq_selection()

Calls:

run_selection_slave()

sort_selection_buffer:()

File : cipsi/selection_buffer.irp.f

subroutine sort_selection_buffer(b)

Needs:

n_int

Called by:

add_to_selection_buffer() pt2_collector()

run_pt2_slave() run_selection_slave()

selection_collector()

Calls:

check_mem()

dsort()

splash_pq:()

File : cipsi/selection.irp.f

subroutine splash_pq(mask, sp, det, i_gen, N_sel, bannedOrb, banned, mat, interesting)

Needs:

psi_selectors_coef_transp n_states

psi_det_sorted n_int

mo_num

Called by:

select_singles_and_doubles()

Calls:

bitstring_to_list_in_selection() get_d0() get_d1()

get_d2() get_mask_phase()

past_d1() past_d2()

spot_isinwf:()

File : cipsi/selection.irp.f

subroutine spot_isinwf(mask, det, i_gen, N, banned, fullMatch, interesting)

Needs:

n_int

mo_num

Called by:

select_singles_and_doubles()

Calls:

bitstring_to_list_in_selection()

testteethbuilding:()

File : cipsi/pt2_stoch_routines.irp.f

logical function testTeethBuilding(minF, N)

Needs:

pt2_stoch_istate

n_det_generators

psi_det_sorted_gen

Calls:

check_mem()

zmq_pt2:()

File : cipsi/pt2_stoch_routines.irp.f

subroutine ZMQ_pt2(E, pt2,relative_error, error, variance, norm, N_in)

Needs:

psi_det_sorted pt2_stoch_istate psi_selectors psi_bilinear_matrix_values psi_det_alpha_unique pt2_e0_denominator pt2_n_teeth psi_selectors_coef_transp n_det s2_eig pt2_j mo_two_e_integrals_in_map

psi_bilinear_matrix_transp_values state_average_weight mo_num nthreads_pt2 psi_bilinear_matrix_values mo_one_e_integrals elec_alpha_num nproc psi_bilinear_matrix_columns_loc threshold_generators psi_det_beta_unique

qp_max_mem psi_bilinear_matrix_transp_rows_loc n_states pt2_f n_det_generators psi_bilinear_matrix_transp_values n_int pt2_j psi_det_sorted pt2_w pt2_u

Called by:

run_cipsi()

run_stochastic_cipsi()

Calls:

check_mem() create_selection_buffer() delete_selection_buffer() end_parallel_job() fill_h_apply_buffer_no_selection()

make_selection_buffer_s2() new_parallel_job() omp_set_nested() pt2_collector() pt2_slave_inproc()

remove_duplicates_in_selection_buffer() resident_memory() write_double() write_int() zmq_selection()

Touches:

n_det c0_weight psi_coef

psi_det_sorted_bit psi_det psi_det_size

psi_det_sorted_bit pt2_stoch_istate state_average_weight

zmq_selection:()

File : cipsi/zmq_selection.irp.f

subroutine ZMQ_selection(N_in, pt2, variance, norm)

Needs:

psi_det_sorted psi_selectors psi_bilinear_matrix_values n_det psi_bilinear_matrix_columns_loc n_det_selectors psi_det_alpha_unique psi_bilinear_matrix_transp_values

state_average_weight psi_bilinear_matrix_values pt2_e0_denominator do_pt2 nproc s2_eig threshold_generators psi_det_beta_unique

qp_max_mem psi_bilinear_matrix_transp_rows_loc n_states pt2_f n_det_generators psi_bilinear_matrix_transp_values n_int

Called by:

run_cipsi()

zmq_pt2()

Calls:

copy_h_apply_buffer_to_wf() create_selection_buffer() delete_selection_buffer() end_parallel_job()

fill_h_apply_buffer_no_selection() make_selection_buffer_s2() new_parallel_job() save_wavefunction()

selection_collector() selection_slave_inproc() write_double()

Touches:

n_det c0_weight psi_coef

psi_det_sorted_bit psi_det

psi_det_size psi_det_sorted_bit