direct_ci Module

Uses

Contents

Subroutines

perform_multiplication zero_factors_array get_excit_details create_direct_ci_arrays encode_string gen_next_single_ex transfer_to_block_form transfer_from_block_form create_ham_diag_direct_ci

Subroutines

public subroutine perform_multiplication(ras, classes, ras_strings, ras_iluts, ras_excit, vec_in, vec_out)

Arguments

Type	Intent	Optional	Attributes		Name
type(ras_parameters),	intent(in)			::	ras
type(ras_class_data),	intent(in)			::	classes(ras%num_classes)
integer,	intent(in)			::	ras_strings(-1:tot_nelec,ras%num_strings)
integer(kind=n_int),	intent(in)			::	ras_iluts(0:NIfD,ras%num_strings)
type(direct_ci_excit),	intent(in)			::	ras_excit(ras%num_strings)
type(ras_vector),	intent(in)			::	vec_in(ras%num_classes,ras%num_classes,0:7)
type(ras_vector),	intent(inout)			::	vec_out(ras%num_classes,ras%num_classes,0:7)

public subroutine zero_factors_array(num_classes, factors)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	num_classes
type(ras_factors),	intent(inout)			::	factors(num_classes,0:7)

public subroutine get_excit_details(ex, ras, nras1, nras3, string_j, sym_j, class_j, in_ras_space)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	ex(2)
type(ras_parameters),	intent(in)			::	ras
integer,	intent(in)			::	nras1
integer,	intent(in)			::	nras3
integer,	intent(inout)			::	string_j(tot_nelec)
integer,	intent(inout)			::	sym_j
integer,	intent(inout)			::	class_j
logical,	intent(out)			::	in_ras_space

public subroutine create_direct_ci_arrays(ras, classes, ras_strings, ras_iluts, ras_excit)

Arguments

Type	Intent	Optional	Attributes		Name
type(ras_parameters),	intent(in)			::	ras
type(ras_class_data),	intent(in)			::	classes(ras%num_classes)
integer,	intent(out)			::	ras_strings(-1:tot_nelec,ras%num_strings)
integer(kind=n_int),	intent(out)			::	ras_iluts(0:NIfD,ras%num_strings)
type(direct_ci_excit),	intent(out)			::	ras_excit(ras%num_strings)

public subroutine encode_string(string, ilut)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	string(tot_nelec)
integer(kind=n_int),	intent(out)			::	ilut(0:NIfD)

public subroutine gen_next_single_ex(string_i, ilut_i, nras1, nras3, ind, par, ex, ras, classes, gen_store, tgen, tcount)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	string_i(tot_nelec)
integer(kind=n_int),	intent(in)			::	ilut_i(0:NIfD)
integer,	intent(in)			::	nras1
integer,	intent(in)			::	nras3
integer,	intent(out)			::	ind
integer,	intent(out)			::	par
integer,	intent(out)			::	ex(2)
type(ras_parameters),	intent(in)			::	ras
type(ras_class_data),	intent(in)			::	classes(ras%num_classes)
type(simple_excit_store),	intent(inout),		target	::	gen_store
logical,	intent(inout)			::	tgen
logical,	intent(in)			::	tcount

public subroutine transfer_to_block_form(ras, classes, full_vec, ras_vec)

Arguments

Type	Intent	Optional	Attributes		Name
type(ras_parameters),	intent(in)			::	ras
type(ras_class_data),	intent(in)			::	classes(ras%num_classes)
real(kind=dp),	intent(in)			::	full_vec(:)
type(ras_vector),	intent(inout)			::	ras_vec(ras%num_classes,ras%num_classes,0:7)

public subroutine transfer_from_block_form(ras, classes, full_vec, ras_vec)

Arguments

Type	Intent	Optional	Attributes		Name
type(ras_parameters),	intent(in)			::	ras
type(ras_class_data),	intent(in)			::	classes(ras%num_classes)
real(kind=dp),	intent(out)			::	full_vec(:)
type(ras_vector),	intent(inout)			::	ras_vec(ras%num_classes,ras%num_classes,0:7)

public subroutine create_ham_diag_direct_ci(ras, classes, ras_strings, ham_diag)

Arguments

Type	Intent	Optional	Attributes		Name
type(ras_parameters),	intent(in)			::	ras
type(ras_class_data),	intent(in)			::	classes(ras%num_classes)
integer,	intent(in)			::	ras_strings(-1:tot_nelec,ras%num_strings)
real(kind=dp),	intent(inout)			::	ham_diag(:)