trial_wf_gen Module


Uses


Subroutines

public subroutine init_trial_wf(trial_in, nexcit_calc, nexcit_keep, replica_pairs)

Arguments

Type IntentOptional Attributes Name
type(subspace_in) :: trial_in
integer, intent(in) :: nexcit_calc
integer, intent(in) :: nexcit_keep
logical, intent(in) :: replica_pairs

public subroutine assign_trial_states(replica_pairs, ilut_list, ilut_ht, trial_dets, trial_amps, trials_kept, energies, energies_kept)

Arguments

Type IntentOptional Attributes Name
logical, intent(in) :: replica_pairs
integer(kind=n_int), intent(in) :: ilut_list(0:,:)
type(ll_node), intent(inout), pointer :: ilut_ht(:)
integer(kind=n_int), intent(in) :: trial_dets(0:,:)
real(kind=dp), intent(in) :: trial_amps(:,:)
real(kind=dp), intent(out) :: trials_kept(:,:)
real(kind=dp), intent(in) :: energies(:)
real(kind=dp), intent(out) :: energies_kept(:)

public subroutine remove_states_not_on_proc(ilut_list, ilut_list_size, update_trial_vector)

Arguments

Type IntentOptional Attributes Name
integer(kind=n_int), intent(inout) :: ilut_list(0:,:)
integer, intent(inout) :: ilut_list_size
logical, intent(in) :: update_trial_vector

public subroutine remove_list1_states_from_list2(list_1, list_2, list_1_size, list_2_size)

Arguments

Type IntentOptional Attributes Name
integer(kind=n_int), intent(in) :: list_1(0:NIfTot,list_1_size)
integer(kind=n_int), intent(inout) :: list_2(0:NIfTot,list_2_size)
integer, intent(in) :: list_1_size
integer, intent(inout) :: list_2_size

public subroutine generate_connected_space_vector(trial_space, trial_vecs, con_space, con_vecs)

Arguments

Type IntentOptional Attributes Name
integer(kind=n_int), intent(in) :: trial_space(0:,:)
real(kind=dp), intent(in) :: trial_vecs(:,:)
integer(kind=n_int), intent(in) :: con_space(0:,:)
real(kind=dp), intent(out) :: con_vecs(:,:)

public subroutine assign_elements_on_procs(list_length, min_elem, max_elem, num_elem)

Arguments

Type IntentOptional Attributes Name
integer, intent(in) :: list_length
integer, intent(out) :: min_elem
integer, intent(out) :: max_elem
integer, intent(out) :: num_elem

public subroutine write_trial_space()

Arguments

None

public subroutine update_compare_trial_file(tFirstCall)

Arguments

Type IntentOptional Attributes Name
logical, intent(in) :: tFirstCall

public subroutine init_current_trial_amps()

current_trial_amps contains both the trial wave function $\Psi_T$ itself, as well as the vector $H^\dagger\Psi_T$. Presumably this was to make the code more compact and/or memory saving at some point, though no longer necessary (however, refactoring would require work)

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Arguments

None

public subroutine create_trial_hashtables(nexcit)

Arguments

Type IntentOptional Attributes Name
integer, intent(in) :: nexcit

public subroutine end_trial_wf()

Arguments

None

public subroutine refresh_trial_wf(trial_in, nexcit_calc, nexcit_keep, replica_pairs)

Arguments

Type IntentOptional Attributes Name
type(subspace_in) :: trial_in
integer, intent(in) :: nexcit_calc
integer, intent(in) :: nexcit_keep
logical, intent(in) :: replica_pairs

public subroutine reset_trial_space()

Arguments

None

public subroutine Set_AS_TrialOffset(nexcit_keep, replica_pairs)

Set the offset of the adaptive shift equal to the eigen energy(s) of the trial space.

Arguments

Type IntentOptional Attributes Name
integer, intent(in) :: nexcit_keep

number of wave functions/energies kept during trial-wf initialization
logical, intent(in) :: replica_pairs

whether replicas are assumed to be paired during trial-wf initialization