mctc_ncoord Module

@dir mctc/ncoord Contains the implementation for the coordination number evaluators. @file mctc/ncoord.f90 Reexports the coordination number evaluation modules. Proxy module to expose coordination number containers


Uses


Variables

Type Visibility Attributes Name Initial
type(enum_cn_count), public, parameter :: cn_count = enum_cn_count()

Actual enumerator possible coordination numbers

Functions

public pure function get_cn_count_id(cn_count_name) result(cn_count_id)

Translate string into coordination number type

Arguments

Type IntentOptional Attributes Name
character(len=*), intent(in) :: cn_count_name

String for coordination number counting function

Return Value integer

ID for coordination number counting function

public pure function get_cn_count_string(cn_count_id) result(cn_count_name)

Translate string into coordination number type

Arguments

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

ID for coordination number counting function

Return Value character(len=:), allocatable

String for coordination number counting function


Subroutines

public subroutine new_ncoord(self, mol, cn_count_type, error, kcn, cutoff, rcov, en, cut, norm_exp)

Create a new generic coordination number container

Arguments

Type IntentOptional Attributes Name
class(ncoord_type), intent(out), allocatable :: self

Instance of the coordination number container
type(structure_type), intent(in) :: mol

Molecular structure data
integer, intent(in) :: cn_count_type

Coordination number type
type(error_type), intent(out), allocatable :: error

Error handling
real(kind=wp), intent(in), optional :: kcn

Optional steepness of counting function
real(kind=wp), intent(in), optional :: cutoff

Optional real space cutoff
real(kind=wp), intent(in), optional :: rcov(:)

Optional set of covalent radii to be used in CN
real(kind=wp), intent(in), optional :: en(:)

Optional set of electronegativities to be used in CN
real(kind=wp), intent(in), optional :: cut

Optional cutoff for the maximum coordination number
real(kind=wp), intent(in), optional :: norm_exp

Optional exponent of the distance normalization