davidson

Abstract module for Davidson’s diagonalization. It contains everything required for the Davidson algorithm, dressed or not. If a dressing is used, the dressing column should be defined and the davidson_dressed module should be used. If no dressing is required, the davidson module should be used, and it has a default zero dressing vector.

The important providers for that module are:

1. psi_energy which is the expectation value over the wave function (psi_det, psi_coef) of the Hamiltonian, dressed or not. It uses the general subroutine u_0_H_u_0().

2. psi_energy_two_e which is the expectation value over the wave function (psi_det, psi_coef) of the standard two-electron Coulomb operator. It uses the general routine u_0_H_u_0_two_e().

EZFIO parameters

threshold_davidson

Thresholds of Davidson’s algorithm

Default: 1.e-10

n_states_diag

Number of states to consider during the Davdison diagonalization

Default: 4

davidson_sze_max

Number of micro-iterations before re-contracting

Default: 15

state_following

If true, the states are re-ordered to match the input states

Default: False

disk_based_davidson

If true, a memory-mapped file may be used to store the W and S2 vectors if not enough RAM is available

Default: True

distributed_davidson

If true, use the distributed algorithm

Default: True

only_expected_s2

If true, use filter out all vectors with bad \(\widehat{S^2}\) values

Default: True

n_det_max_full

Maximum number of determinants where \(\hat H\) is fully diagonalized

Default: 1000

Providers

ci_eigenvectors

File : davidson/diagonalize_ci.irp.f

double precision, allocatable   :: ci_electronic_energy (N_states_diag)
double precision, allocatable   :: ci_eigenvectors      (N_det,N_states_diag)
double precision, allocatable   :: ci_s2        (N_states_diag)

Eigenvectors/values of the CI matrix

Needs:

diag_algorithm dressing_column_h expected_s2 h_matrix_all_dets mo_two_e_integrals_in_map n_det

n_int n_states n_states_diag nthreads_davidson only_expected_s2

psi_coef psi_det s2_eig s2_matrix_all_dets threshold_davidson

Needed by:

ci_energy

ci_electronic_energy

File : davidson/diagonalize_ci.irp.f

double precision, allocatable   :: ci_electronic_energy (N_states_diag)
double precision, allocatable   :: ci_eigenvectors      (N_det,N_states_diag)
double precision, allocatable   :: ci_s2        (N_states_diag)

Eigenvectors/values of the CI matrix

Needs:

diag_algorithm dressing_column_h expected_s2 h_matrix_all_dets mo_two_e_integrals_in_map n_det

n_int n_states n_states_diag nthreads_davidson only_expected_s2

psi_coef psi_det s2_eig s2_matrix_all_dets threshold_davidson

Needed by:

ci_energy

ci_energy

File : davidson/diagonalize_ci.irp.f

double precision, allocatable   :: ci_energy    (N_states_diag)

n_states lowest eigenvalues of the CI matrix

Needs:

ci_electronic_energy mpi_master n_det

n_states n_states_diag

nuclear_repulsion output_wall_time_0

ci_s2

File : davidson/diagonalize_ci.irp.f

double precision, allocatable   :: ci_electronic_energy (N_states_diag)
double precision, allocatable   :: ci_eigenvectors      (N_det,N_states_diag)
double precision, allocatable   :: ci_s2        (N_states_diag)

Eigenvectors/values of the CI matrix

Needs:

diag_algorithm dressing_column_h expected_s2 h_matrix_all_dets mo_two_e_integrals_in_map n_det

n_int n_states n_states_diag nthreads_davidson only_expected_s2

psi_coef psi_det s2_eig s2_matrix_all_dets threshold_davidson

Needed by:

ci_energy

diag_algorithm

File : davidson/diagonalization_hs2_dressed.irp.f

character*(64)  :: diag_algorithm

Diagonalization algorithm (Davidson or Lapack)

Needs:

n_det

n_det_max_full

n_states

Needed by:

ci_electronic_energy

dressed_column_idx

File : davidson/diagonalization_hs2_dressed.irp.f

integer, allocatable    :: dressed_column_idx   (N_states)

Index of the dressed columns

Needs:

n_det

n_states

psi_coef

n_states_diag

File : davidson/input.irp.f

integer :: n_states_diag

Number of states to consider during the Davdison diagonalization

Needs:

ezfio_filename mpi_master

n_states

output_wall_time_0

Needed by:

ci_electronic_energy

ci_energy

psi_energy

nthreads_davidson

File : davidson/davidson_parallel.irp.f

integer :: nthreads_davidson

Number of threads for Davidson

Needs:

mpi_master

nproc

Needed by:

ci_electronic_energy

psi_energy

File : davidson/u0_h_u0.irp.f

double precision, allocatable   :: psi_energy   (N_states)
double precision, allocatable   :: psi_s2       (N_states)

psi_energy(i) = \(\langle \Psi_i | H | \Psi_i \rangle\)

psi_s2(i) = \(\langle \Psi_i | S^2 | \Psi_i \rangle\)

Needs:

distributed_davidson h_matrix_all_dets n_det n_det_max_full

n_int n_states n_states_diag psi_coef

psi_det psi_det_size s2_matrix_all_dets

Needed by:

psi_energy_with_nucl_rep

psi_energy_two_e

File : davidson/u0_wee_u0.irp.f

double precision, allocatable   :: psi_energy_two_e     (N_states)

Energy of the current wave function

Needs:

n_det n_int

n_states psi_coef

psi_det psi_det_size

psi_energy_with_nucl_rep

File : davidson/u0_h_u0.irp.f

double precision, allocatable   :: psi_energy_with_nucl_rep     (N_states)

Energy of the wave function with the nuclear repulsion energy.

Needs:

n_states

nuclear_repulsion

psi_energy

psi_s2

File : davidson/u0_h_u0.irp.f

double precision, allocatable   :: psi_energy   (N_states)
double precision, allocatable   :: psi_s2       (N_states)

psi_energy(i) = \(\langle \Psi_i | H | \Psi_i \rangle\)

psi_s2(i) = \(\langle \Psi_i | S^2 | \Psi_i \rangle\)

Needs:

distributed_davidson h_matrix_all_dets n_det n_det_max_full

n_int n_states n_states_diag psi_coef

psi_det psi_det_size s2_matrix_all_dets

Needed by:

psi_energy_with_nucl_rep

threshold_davidson_pt2

File : davidson/diagonalization_hs2_dressed.irp.f

double precision        :: threshold_davidson_pt2

Threshold of Davidson’s algorithm, using PT2 as a guide

Needs:

threshold_davidson

Subroutines / functions

davidson_collector:

File : davidson/davidson_parallel.irp.f

subroutine davidson_collector(zmq_to_qp_run_socket, zmq_socket_pull, v0, s0, sze, N_st)

Routine collecting the results of the workers in Davidson’s algorithm.

Needs:

n_det

Called by:

h_s2_u_0_nstates_zmq()

Calls:

davidson_pull_results()

davidson_diag_hjj_sjj:

File : davidson/diagonalization_hs2_dressed.irp.f

subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_st,N_st_diag_in,Nint,dressing_state,converged)

Davidson diagonalization with specific diagonal elements of the H matrix

H_jj : specific diagonal H matrix elements to diagonalize de Davidson

S2_out : Output : s^2

dets_in : bitmasks corresponding to determinants

u_inguess coefficients on the various states. Overwritten

on exit

dim_in : leftmost dimension of u_in

sze : Number of determinants

N_st : Number of eigenstates

N_st_diag_in : Number of states in which H is diagonalized. Assumed > sze

Initial guess vectors are not necessarily orthonormal

Needs:

davidson_sze_max disk_based_davidson distributed_davidson dressed_column_idx dressing_column_h expected_s2 ezfio_work_dir n_det

n_int nproc nthreads_davidson nuclear_repulsion only_expected_s2 psi_bilinear_matrix_values psi_bilinear_matrix_order_reverse psi_coef

psi_det_alpha_unique psi_det_beta_unique qp_max_mem s2_eig state_following threshold_davidson threshold_davidson_from_pt2 threshold_davidson_pt2

Called by:

davidson_diag_hs2()

Calls:

c_f_pointer() check_mem() dgemm() dswap() h_s2_u_0_nstates_openmp() h_s2_u_0_nstates_zmq() lapack_diag()

mmap() munmap() normalize() nullify_small_elements() ortho_qr() ortho_qr_unblocked()

random_number() resident_memory() sgemm() write_double() write_int() write_time()

Touches:

nthreads_davidson

davidson_diag_hs2:

File : davidson/diagonalization_hs2_dressed.irp.f

subroutine davidson_diag_hs2(dets_in,u_in,s2_out,dim_in,energies,sze,N_st,N_st_diag,Nint,dressing_state,converged)

Davidson diagonalization.

dets_in : bitmasks corresponding to determinants

u_inguess coefficients on the various states. Overwritten

on exit

dim_in : leftmost dimension of u_in

sze : Number of determinants

N_st : Number of eigenstates

Initial guess vectors are not necessarily orthonormal

Needs:

dressing_column_h

mo_two_e_integrals_in_map

n_int

Called by:

ci_electronic_energy

Calls:

davidson_diag_hjj_sjj()

Touches:

nthreads_davidson

davidson_pull_results:

File : davidson/davidson_parallel.irp.f

subroutine davidson_pull_results(zmq_socket_pull, v_t, s_t, imin, imax, task_id)

Pull the results of $H | U rangle$ on the master.

Needs:

n_det

n_states_diag

Called by:

davidson_collector()

davidson_push_results:

File : davidson/davidson_parallel.irp.f

subroutine davidson_push_results(zmq_socket_push, v_t, s_t, imin, imax, task_id)

Push the results of $H | U rangle$ from a worker to the master.

Needs:

n_det

n_states_diag

davidson_push_results_async_recv:

File : davidson/davidson_parallel.irp.f

subroutine davidson_push_results_async_recv(zmq_socket_push,sending)

Push the results of $H | U rangle$ from a worker to the master.

Called by:

davidson_slave_work()

davidson_push_results_async_send:

File : davidson/davidson_parallel.irp.f

subroutine davidson_push_results_async_send(zmq_socket_push, v_t, s_t, imin, imax, task_id,sending)

Push the results of $H | U rangle$ from a worker to the master.

Needs:

n_det

n_states_diag

Called by:

davidson_slave_work()

davidson_run_slave:

File : davidson/davidson_parallel.irp.f

subroutine davidson_run_slave(thread,iproc)

Slave routine for Davidson’s diagonalization.

Needs:

n_det

n_states_diag

Called by:

davidson_slave_inproc()

davidson_slave_tcp()

Calls:

davidson_slave_work() end_zmq_push_socket()

end_zmq_to_qp_run_socket()

sleep()

davidson_slave_inproc:

File : davidson/davidson_parallel.irp.f

subroutine davidson_slave_inproc(i)

Called by:

h_s2_u_0_nstates_zmq()

Calls:

davidson_run_slave()

davidson_slave_tcp:

File : davidson/davidson_parallel.irp.f

subroutine davidson_slave_tcp(i)

Calls:

davidson_run_slave()

davidson_slave_work:

File : davidson/davidson_parallel.irp.f

subroutine davidson_slave_work(zmq_to_qp_run_socket, zmq_socket_push, N_st, sze, worker_id)

Needs:

mpi_initialized mpi_rank n_det n_states_diag

nproc psi_bilinear_matrix_columns_loc psi_bilinear_matrix_order_transp_reverse psi_bilinear_matrix_transp_values

psi_bilinear_matrix_values psi_det_alpha_unique psi_det_beta_unique ref_bitmask_energy

Called by:

davidson_run_slave()

Calls:

davidson_push_results_async_recv()

davidson_push_results_async_send()

h_s2_u_0_nstates_openmp_work()

diagonalize_ci:

File : davidson/diagonalize_ci.irp.f

subroutine diagonalize_CI

Replace the coefficients of the CI states by the coefficients of the eigenstates of the CI matrix.

Needs:

ci_electronic_energy ci_electronic_energy ci_energy

ci_electronic_energy n_det n_states

psi_coef psi_energy psi_energy

Touches:

ci_electronic_energy ci_electronic_energy ci_energy

ci_electronic_energy psi_coef

psi_energy psi_energy

h_s2_u_0_nstates_openmp:

File : davidson/u0_h_u0.irp.f

subroutine H_S2_u_0_nstates_openmp(v_0,s_0,u_0,N_st,sze)

Computes $v_0 = H | u_0rangle$ and $s_0 = S^2 | u_0rangle$.

Assumes that the determinants are in psi_det

istart, iend, ishift, istep are used in ZMQ parallelization.

Needs:

n_det

psi_bilinear_matrix_order_reverse

psi_bilinear_matrix_values

Called by:

davidson_diag_hjj_sjj()

u_0_h_u_0()

Calls:

dset_order()

dtranspose()

h_s2_u_0_nstates_openmp_work()

h_s2_u_0_nstates_openmp_work:

File : davidson/u0_h_u0.irp.f

subroutine H_S2_u_0_nstates_openmp_work(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep)

Computes $v_t = H | u_trangle$ and $s_t = S^2 | u_trangle$

Default should be 1,N_det,0,1

Needs:

n_det

n_int

ref_bitmask_energy

Called by:

davidson_slave_work()

h_s2_u_0_nstates_openmp()

Calls:

h_s2_u_0_nstates_openmp_work_1() h_s2_u_0_nstates_openmp_work_2()

h_s2_u_0_nstates_openmp_work_3() h_s2_u_0_nstates_openmp_work_4()

h_s2_u_0_nstates_openmp_work_n_int()

h_s2_u_0_nstates_openmp_work_1:

File : davidson/u0_h_u0.irp.f_template_708

subroutine H_S2_u_0_nstates_openmp_work_1(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep)

Computes $v_t = H | u_t rangle$ and $s_t = S^2 | u_trangle$

Default should be 1,N_det,0,1

Needs:

n_det n_int nthreads_davidson psi_bilinear_matrix_columns_loc

psi_bilinear_matrix_order_transp_reverse psi_bilinear_matrix_transp_rows_loc psi_bilinear_matrix_transp_values psi_bilinear_matrix_values

psi_det_alpha_unique psi_det_beta_unique singles_beta_csc singles_beta_csc_idx

Called by:

h_s2_u_0_nstates_openmp_work()

Calls:

get_all_spin_singles_1() get_all_spin_singles_and_doubles_1()

get_s2() i_h_j_double_alpha_beta()

i_h_j_double_spin() i_h_j_single_spin()

h_s2_u_0_nstates_openmp_work_2:

File : davidson/u0_h_u0.irp.f_template_708

subroutine H_S2_u_0_nstates_openmp_work_2(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep)

Computes $v_t = H | u_t rangle$ and $s_t = S^2 | u_trangle$

Default should be 1,N_det,0,1

Needs:

n_det n_int nthreads_davidson psi_bilinear_matrix_columns_loc

psi_bilinear_matrix_order_transp_reverse psi_bilinear_matrix_transp_rows_loc psi_bilinear_matrix_transp_values psi_bilinear_matrix_values

psi_det_alpha_unique psi_det_beta_unique singles_beta_csc singles_beta_csc_idx

Called by:

h_s2_u_0_nstates_openmp_work()

Calls:

get_all_spin_singles_2() get_all_spin_singles_and_doubles_2()

get_s2() i_h_j_double_alpha_beta()

i_h_j_double_spin() i_h_j_single_spin()

h_s2_u_0_nstates_openmp_work_3:

File : davidson/u0_h_u0.irp.f_template_708

subroutine H_S2_u_0_nstates_openmp_work_3(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep)

Computes $v_t = H | u_t rangle$ and $s_t = S^2 | u_trangle$

Default should be 1,N_det,0,1

Needs:

n_det n_int nthreads_davidson psi_bilinear_matrix_columns_loc

psi_bilinear_matrix_order_transp_reverse psi_bilinear_matrix_transp_rows_loc psi_bilinear_matrix_transp_values psi_bilinear_matrix_values

psi_det_alpha_unique psi_det_beta_unique singles_beta_csc singles_beta_csc_idx

Called by:

h_s2_u_0_nstates_openmp_work()

Calls:

get_all_spin_singles_3() get_all_spin_singles_and_doubles_3()

get_s2() i_h_j_double_alpha_beta()

i_h_j_double_spin() i_h_j_single_spin()

h_s2_u_0_nstates_openmp_work_4:

File : davidson/u0_h_u0.irp.f_template_708

subroutine H_S2_u_0_nstates_openmp_work_4(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep)

Computes $v_t = H | u_t rangle$ and $s_t = S^2 | u_trangle$

Default should be 1,N_det,0,1

Needs:

n_det n_int nthreads_davidson psi_bilinear_matrix_columns_loc

psi_bilinear_matrix_order_transp_reverse psi_bilinear_matrix_transp_rows_loc psi_bilinear_matrix_transp_values psi_bilinear_matrix_values

psi_det_alpha_unique psi_det_beta_unique singles_beta_csc singles_beta_csc_idx

Called by:

h_s2_u_0_nstates_openmp_work()

Calls:

get_all_spin_singles_4() get_all_spin_singles_and_doubles_4()

get_s2() i_h_j_double_alpha_beta()

i_h_j_double_spin() i_h_j_single_spin()

h_s2_u_0_nstates_openmp_work_n_int:

File : davidson/u0_h_u0.irp.f_template_708

subroutine H_S2_u_0_nstates_openmp_work_N_int(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep)

Computes $v_t = H | u_t rangle$ and $s_t = S^2 | u_trangle$

Default should be 1,N_det,0,1

Needs:

n_det n_int nthreads_davidson psi_bilinear_matrix_columns_loc

psi_bilinear_matrix_order_transp_reverse psi_bilinear_matrix_transp_rows_loc psi_bilinear_matrix_transp_values psi_bilinear_matrix_values

psi_det_alpha_unique psi_det_beta_unique singles_beta_csc singles_beta_csc_idx

Called by:

h_s2_u_0_nstates_openmp_work()

Calls:

get_all_spin_singles_and_doubles_n_int() get_all_spin_singles_n_int()

get_s2() i_h_j_double_alpha_beta()

i_h_j_double_spin() i_h_j_single_spin()

h_s2_u_0_nstates_zmq:

File : davidson/davidson_parallel.irp.f

subroutine H_S2_u_0_nstates_zmq(v_0,s_0,u_0,N_st,sze)

Computes $v_0 = H | u_0rangle$ and $s_0 = S^2 | u_0rangle$

n : number of determinants

H_jj : array of $langle j | H | j rangle$

S2_jj : array of $langle j | S^2 | j rangle$

Needs:

mpi_initialized n_det n_states_diag nproc

psi_bilinear_matrix_columns_loc psi_bilinear_matrix_order_reverse psi_bilinear_matrix_order_transp_reverse psi_bilinear_matrix_transp_values

psi_bilinear_matrix_values psi_det_alpha_unique psi_det_beta_unique ref_bitmask_energy

Called by:

davidson_diag_hjj_sjj()

u_0_h_u_0()

Calls:

davidson_collector() davidson_slave_inproc() dset_order()

dtranspose() end_parallel_job()

new_parallel_job() omp_set_nested()

h_s2_u_0_two_e_nstates_openmp:

File : davidson/u0_wee_u0.irp.f

subroutine H_S2_u_0_two_e_nstates_openmp(v_0,s_0,u_0,N_st,sze)

Computes $v_0 = H | u_0rangle$ and $s_0 = S^2 | u_0rangle$

Assumes that the determinants are in psi_det

istart, iend, ishift, istep are used in ZMQ parallelization.

Needs:

n_det

psi_bilinear_matrix_order_reverse

psi_bilinear_matrix_values

Called by:

u_0_h_u_0_two_e()

Calls:

dset_order()

dtranspose()

h_s2_u_0_two_e_nstates_openmp_work()

h_s2_u_0_two_e_nstates_openmp_work:

File : davidson/u0_wee_u0.irp.f

subroutine H_S2_u_0_two_e_nstates_openmp_work(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep)

Computes $v_t = H | u_trangle$ and $s_t = S^2 | u_trangle$

Default should be 1,N_det,0,1

Needs:

n_det

n_int

ref_bitmask_energy

Called by:

h_s2_u_0_two_e_nstates_openmp()

Calls:

h_s2_u_0_two_e_nstates_openmp_work_1() h_s2_u_0_two_e_nstates_openmp_work_2()

h_s2_u_0_two_e_nstates_openmp_work_3() h_s2_u_0_two_e_nstates_openmp_work_4()

h_s2_u_0_two_e_nstates_openmp_work_n_int()

h_s2_u_0_two_e_nstates_openmp_work_1:

File : davidson/u0_wee_u0.irp.f_template_457

subroutine H_S2_u_0_two_e_nstates_openmp_work_1(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep)

Computes $v_t = H | u_t rangle$ and $s_t = S^2 | u_t rangle$

Default should be 1,N_det,0,1

Needs:

n_det n_int nthreads_davidson psi_bilinear_matrix_columns_loc

psi_bilinear_matrix_order_transp_reverse psi_bilinear_matrix_transp_rows_loc psi_bilinear_matrix_transp_values

psi_bilinear_matrix_values psi_det_alpha_unique psi_det_beta_unique

Called by:

h_s2_u_0_two_e_nstates_openmp_work()

Calls:

get_all_spin_singles_1() get_all_spin_singles_and_doubles_1()

get_s2() i_h_j_double_alpha_beta()

i_h_j_double_spin() i_wee_j_single()

h_s2_u_0_two_e_nstates_openmp_work_2:

File : davidson/u0_wee_u0.irp.f_template_457

subroutine H_S2_u_0_two_e_nstates_openmp_work_2(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep)

Computes $v_t = H | u_t rangle$ and $s_t = S^2 | u_t rangle$

Default should be 1,N_det,0,1

Needs:

n_det n_int nthreads_davidson psi_bilinear_matrix_columns_loc

psi_bilinear_matrix_order_transp_reverse psi_bilinear_matrix_transp_rows_loc psi_bilinear_matrix_transp_values

psi_bilinear_matrix_values psi_det_alpha_unique psi_det_beta_unique

Called by:

h_s2_u_0_two_e_nstates_openmp_work()

Calls:

get_all_spin_singles_2() get_all_spin_singles_and_doubles_2()

get_s2() i_h_j_double_alpha_beta()

i_h_j_double_spin() i_wee_j_single()

h_s2_u_0_two_e_nstates_openmp_work_3:

File : davidson/u0_wee_u0.irp.f_template_457

subroutine H_S2_u_0_two_e_nstates_openmp_work_3(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep)

Computes $v_t = H | u_t rangle$ and $s_t = S^2 | u_t rangle$

Default should be 1,N_det,0,1

Needs:

n_det n_int nthreads_davidson psi_bilinear_matrix_columns_loc

psi_bilinear_matrix_order_transp_reverse psi_bilinear_matrix_transp_rows_loc psi_bilinear_matrix_transp_values

psi_bilinear_matrix_values psi_det_alpha_unique psi_det_beta_unique

Called by:

h_s2_u_0_two_e_nstates_openmp_work()

Calls:

get_all_spin_singles_3() get_all_spin_singles_and_doubles_3()

get_s2() i_h_j_double_alpha_beta()

i_h_j_double_spin() i_wee_j_single()

h_s2_u_0_two_e_nstates_openmp_work_4:

File : davidson/u0_wee_u0.irp.f_template_457

subroutine H_S2_u_0_two_e_nstates_openmp_work_4(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep)

Computes $v_t = H | u_t rangle$ and $s_t = S^2 | u_t rangle$

Default should be 1,N_det,0,1

Needs:

n_det n_int nthreads_davidson psi_bilinear_matrix_columns_loc

psi_bilinear_matrix_order_transp_reverse psi_bilinear_matrix_transp_rows_loc psi_bilinear_matrix_transp_values

psi_bilinear_matrix_values psi_det_alpha_unique psi_det_beta_unique

Called by:

h_s2_u_0_two_e_nstates_openmp_work()

Calls:

get_all_spin_singles_4() get_all_spin_singles_and_doubles_4()

get_s2() i_h_j_double_alpha_beta()

i_h_j_double_spin() i_wee_j_single()

h_s2_u_0_two_e_nstates_openmp_work_n_int:

File : davidson/u0_wee_u0.irp.f_template_457

subroutine H_S2_u_0_two_e_nstates_openmp_work_N_int(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep)

Computes $v_t = H | u_t rangle$ and $s_t = S^2 | u_t rangle$

Default should be 1,N_det,0,1

Needs:

n_det n_int nthreads_davidson psi_bilinear_matrix_columns_loc

psi_bilinear_matrix_order_transp_reverse psi_bilinear_matrix_transp_rows_loc psi_bilinear_matrix_transp_values

psi_bilinear_matrix_values psi_det_alpha_unique psi_det_beta_unique

Called by:

h_s2_u_0_two_e_nstates_openmp_work()

Calls:

get_all_spin_singles_and_doubles_n_int() get_all_spin_singles_n_int()

get_s2() i_h_j_double_alpha_beta()

i_h_j_double_spin() i_wee_j_single()

print_energy_components:

File : davidson/print_e_components.irp.f

subroutine print_energy_components()

Prints the different components of the energy.

Needs:

mo_integrals_n_e mo_kinetic_integrals mo_num

mo_pseudo_integrals n_states nuclear_repulsion

one_e_dm_mo_alpha psi_energy

u_0_h_u_0:

File : davidson/u0_h_u0.irp.f

subroutine u_0_H_u_0(e_0,s_0,u_0,n,keys_tmp,Nint,N_st,sze)

Computes $E_0 = frac{langle u_0 | H | u_0 rangle}{langle u_0 | u_0 rangle}$

and $S_0 = frac{langle u_0 | S^2 | u_0 rangle}{langle u_0 | u_0 rangle}$

n : number of determinants

Needs:

distributed_davidson h_matrix_all_dets

n_det_max_full n_states_diag

s2_matrix_all_dets

Called by:

psi_energy

Calls:

h_s2_u_0_nstates_openmp()

h_s2_u_0_nstates_zmq()

u_0_h_u_0_two_e:

File : davidson/u0_wee_u0.irp.f

subroutine u_0_H_u_0_two_e(e_0,u_0,n,keys_tmp,Nint,N_st,sze)

Computes $E_0 = frac{ langle u_0 | H | u_0rangle}{langle u_0 | u_0 rangle}$.

n : number of determinants

Called by:

psi_energy_two_e

Calls:

h_s2_u_0_two_e_nstates_openmp()

zmq_get_n_states_diag:

File : davidson/davidson_parallel.irp.f

integer function zmq_get_N_states_diag(zmq_to_qp_run_socket, worker_id)

Get N_states_diag from the qp_run scheduler

Needs:

mpi_master

n_states_diag

zmq_state

Touches:

n_states_diag

zmq_put_n_states_diag:

File : davidson/davidson_parallel.irp.f

integer function zmq_put_N_states_diag(zmq_to_qp_run_socket,worker_id)

Put N_states_diag on the qp_run scheduler

Needs:

n_states_diag

zmq_state