analyse_wf_symmetry Module

Uses

- lattice_mod
- bit_rep_data
- DetBitOps
- matrix_util
- constants
- Parallel_neci
- semi_stoch_procs
- SystemData
- util_mod
- Determinants
- hist
- ras
- sort_mod
- FciMCData
- bit_reps

Contents

Variables

t_symmetry_analysis t_symmetry_rotation symmetry_rotation_angle t_symmetry_mirror symmertry_mirror_axis t_symmetry_inversion t_read_symmetry_states n_symmetry_states t_pop_symmetry_states symmetry_states symmetry_weights symmetry_states_ilut mirror_x mirror_y mirror_d mirror_o inv_matrix

Interfaces

inversion rotate mirror

Functions

construct_matrix_representation calc_overlap apply_2D_point_group apply_inversion_wf apply_mirror_wf apply_rotation_wf rot_matrix stupid_search apply_inversion apply_mirror apply_rotation mirror_orb mirror_vec inversion_orb inversion_vec rotate_orb rotate_vec

Subroutines

print_point_group_matrix_rep print_d4h_pg analyze_full_wavefunction_sym analyze_wavefunction_symmetry compare_states print_2_states print_null_det transform_states apply_transformation init_symmetry_states find_states_in_list get_highest_pop find_highest_sign_per_node get_highest_pop_node

Variables

Type	Visibility	Attributes		Name		Initial
logical,	public		::	t_symmetry_analysis	=	.false.
logical,	public		::	t_symmetry_rotation	=	.false.
real(kind=dp),	public		::	symmetry_rotation_angle	=	0.0_dp
logical,	public		::	t_symmetry_mirror	=	.false.
character(len=1),	public		::	symmertry_mirror_axis	=	'0'
logical,	public		::	t_symmetry_inversion	=	.false.
logical,	public		::	t_read_symmetry_states	=	.false.
integer,	public		::	n_symmetry_states	=	0
logical,	public		::	t_pop_symmetry_states	=	.false.
integer,	public,	allocatable	::	symmetry_states(:,:)
real(kind=dp),	public,	allocatable	::	symmetry_weights(:)
integer(kind=n_int),	public,	allocatable	::	symmetry_states_ilut(:,:)
real(kind=dp),	public,	parameter	::	mirror_x(2,2)	=	reshape([1.0, 0.0, 0.0, -1.0], [2, 2])
real(kind=dp),	public,	parameter	::	mirror_y(2,2)	=	reshape([-1.0, 0.0, 0.0, 1.0], [2, 2])
real(kind=dp),	public,	parameter	::	mirror_d(2,2)	=	reshape([0.0, -1.0, -1.0, 0.0], [2, 2])
real(kind=dp),	public,	parameter	::	mirror_o(2,2)	=	reshape([0.0, 1.0, 1.0, 0.0], [2, 2])
real(kind=dp),	public,	parameter	::	inv_matrix(2,2)	=	reshape([-1.0, 0.0, 0.0, -1.0], [2, 2])

Interfaces

public interface inversion

public function inversion_orb(in_orb) result(out_orb)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	in_orb

Return Value integer

public function inversion_vec(in_vec) result(out_vec)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	in_vec(3)

Return Value integer, (3)

public interface rotate

public function rotate_orb(in_orb, rot_angle) result(out_orb)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	in_orb
real(kind=dp),	intent(in)			::	rot_angle

Return Value integer

public function rotate_vec(in_vec, rot_angle) result(out_vec)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	in_vec(3)
real(kind=dp),	intent(in)			::	rot_angle

Return Value integer, (3)

public interface mirror

public function mirror_orb(in_orb, mirror_axis) result(out_orb)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	in_orb
character(len=1),	intent(in)			::	mirror_axis

Return Value integer

public function mirror_vec(in_vec, mirror_axis) result(out_vec)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	in_vec(3)
character(len=1),	intent(in)			::	mirror_axis

Return Value integer, (3)

Functions

public function construct_matrix_representation(states, orig_orbs, trans_orbs) result(matrix)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	states(:,:)
integer,	intent(in)			::	orig_orbs(nBasis/2)
integer,	intent(in)			::	trans_orbs(nBasis/2)

Return Value integer, (size(states,2),size(states,2))

public function calc_overlap(ilutI, ilutJ) result(overlap)

Arguments

Type	Intent	Optional	Attributes		Name
integer(kind=n_int),	intent(in)			::	ilutI(:,:)
integer(kind=n_int),	intent(in)			::	ilutJ(:,:)

Return Value real(kind=dp)

public function apply_2D_point_group(ilut_list) result(trans_wf)

Arguments

Type	Intent	Optional	Attributes		Name
integer(kind=n_int),	intent(inout)			::	ilut_list(:,:)

Return Value integer(kind=n_int), allocatable, (:,:,:)

public function apply_inversion_wf(ilut_list, sort_ind) result(inv_wf)

Arguments

Type	Intent	Optional	Attributes		Name
integer(kind=n_int),	intent(inout)			::	ilut_list(:,:)
integer,	intent(out),	optional		::	sort_ind(size(ilut_list,2))

Return Value integer(kind=n_int), (0:size(ilut_list,1)-1,size(ilut_list,2))

public function apply_mirror_wf(ilut_list, mirror_axis, sort_ind) result(mir_wf)

Arguments

Type	Intent	Optional	Attributes		Name
integer(kind=n_int),	intent(inout)			::	ilut_list(:,:)
character(len=1),	intent(in)			::	mirror_axis
integer,	intent(out),	optional		::	sort_ind(size(ilut_list,2))

Return Value integer(kind=n_int), (size(ilut_list,1),size(ilut_list,2))

public function apply_rotation_wf(ilut_list, rot_angle) result(rot_wf)

Arguments

Type	Intent	Optional	Attributes		Name
integer(kind=n_int),	intent(inout)			::	ilut_list(:,:)
real(kind=dp),	intent(in)			::	rot_angle

Return Value integer(kind=n_int), (size(ilut_list,1),size(ilut_list,2))

public function rot_matrix(rot_angle) result(mat)

Arguments

Type	Intent	Optional	Attributes		Name
real(kind=dp),	intent(in)			::	rot_angle

Return Value real(kind=dp), (2,2)

public function stupid_search(list, val) result(pos)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	list(:)
integer,	intent(in)			::	val

Return Value integer

public function apply_inversion(in_orbs) result(out_orbs)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	in_orbs(nBasis/2)

Return Value integer, (nBasis/2)

public function apply_mirror(in_orbs, mirror_axis) result(out_orbs)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	in_orbs(nBasis/2)
character(len=1),	intent(in)			::	mirror_axis

Return Value integer, (nBasis/2)

public function apply_rotation(in_orbs, rot_angle) result(out_orbs)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	in_orbs(nBasis/2)
real(kind=dp),	intent(in)			::	rot_angle

Return Value integer, (nBasis/2)

public function mirror_orb(in_orb, mirror_axis) result(out_orb)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	in_orb
character(len=1),	intent(in)			::	mirror_axis

Return Value integer

public function mirror_vec(in_vec, mirror_axis) result(out_vec)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	in_vec(3)
character(len=1),	intent(in)			::	mirror_axis

Return Value integer, (3)

public function inversion_orb(in_orb) result(out_orb)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	in_orb

Return Value integer

public function inversion_vec(in_vec) result(out_vec)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	in_vec(3)

Return Value integer, (3)

public function rotate_orb(in_orb, rot_angle) result(out_orb)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	in_orb
real(kind=dp),	intent(in)			::	rot_angle

Return Value integer

public function rotate_vec(in_vec, rot_angle) result(out_vec)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	in_vec(3)
real(kind=dp),	intent(in)			::	rot_angle

Return Value integer, (3)

Subroutines

public subroutine print_point_group_matrix_rep(states)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	states(:,:)

public subroutine print_d4h_pg(states)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	states(:,:)

public subroutine analyze_full_wavefunction_sym(sym_labels, ilut_list_opt)

Arguments

Type	Intent	Optional	Attributes		Name
real(kind=dp),	intent(out),		allocatable	::	sym_labels(:)
integer(kind=n_int),	intent(in),	optional		::	ilut_list_opt(:,:)

public subroutine analyze_wavefunction_symmetry()

Arguments

None

public subroutine compare_states(n_states, orig_states, trans_states)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	n_states
integer(kind=n_int),	intent(in)			::	orig_states(0:niftot,n_states)
integer(kind=n_int),	intent(in)			::	trans_states(0:niftot,n_states)

public subroutine print_2_states(left, right, nunit)

Arguments

Type	Intent	Optional	Attributes		Name
integer(kind=n_int),	intent(in)			::	left(0:niftot)
integer(kind=n_int),	intent(in)			::	right(0:niftot)
integer,	intent(in),	optional		::	nunit

public subroutine print_null_det(nunit, t_newline)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	nunit
logical,	intent(in),	optional		::	t_newline

public subroutine transform_states(orig_orbs, transformed_orbs, n_states, orig_states, orig_weights, orig_iluts, transformed_states, transformed_weights, transformed_states_ilut, sort_ind)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	orig_orbs(nBasis/2)
integer,	intent(in)			::	transformed_orbs(nBasis/2)
integer,	intent(in)			::	n_states
integer,	intent(inout)			::	orig_states(nel,n_states)
real(kind=dp),	intent(inout)			::	orig_weights(n_states)
integer(kind=n_int),	intent(inout)			::	orig_iluts(0:niftot,n_states)
integer,	intent(out)			::	transformed_states(nel,n_states)
real(kind=dp),	intent(out)			::	transformed_weights(n_states)
integer(kind=n_int),	intent(out)			::	transformed_states_ilut(0:niftot,n_states)
integer,	intent(out),	optional		::	sort_ind(n_states)

public subroutine apply_transformation(nI, orig_orbs, trans_orbs, nJ, n_phase)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	nI(nel)
integer,	intent(in)			::	orig_orbs(nBasis/2)
integer,	intent(in)			::	trans_orbs(nBasis/2)
integer,	intent(out)			::	nJ(nel)
integer,	intent(out),	optional		::	n_phase

public subroutine init_symmetry_states()

Arguments

None

public subroutine find_states_in_list(n_states, nI_search, ilut_list, nI_weights)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	n_states
integer,	intent(in)			::	nI_search(nel,n_states)
integer(kind=n_int),	intent(in)			::	ilut_list(0:niftot,n_states)
real(kind=dp),	intent(out)			::	nI_weights(n_states)

public subroutine get_highest_pop(n_states, largest_dets)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	n_states
integer(kind=n_int),	intent(out)			::	largest_dets(0:niftot,n_states)

public subroutine find_highest_sign_per_node(n_states, largest_dets_node, largest_dets)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	n_states
integer(kind=n_int),	intent(inout)			::	largest_dets_node(0:niftot,n_states)
integer(kind=n_int),	intent(out)			::	largest_dets(0:niftot,n_states)

public subroutine get_highest_pop_node(n_states, largest_dets, all_norm)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	n_states
integer(kind=n_int),	intent(out)			::	largest_dets(0:niftot,n_states)
real(kind=dp),	intent(out),	optional		::	all_norm