tmole::MosParser Struct Reference

#include <MosParser.hpp>

Collaboration diagram for tmole::MosParser:

Public Member Functions
	MosParser (const std::string &fileName)

Public Attributes
size_t	Np
std::vector< size_t >	Nsaos
std::vector< double >	occupations
std::vector< double >	eigenvalues
std::vector< double >	mos
std::smatch	match
const pars::Regex	sep = blank + oneOrMore
const pars::Regex	number = digit + oneOrMore
const pars::Regex	twodigits = digit + digit
const pars::Regex	expnumber
const pars::Regex	symm = alnum + oneOrMore
const pars::Regex	comment = bof + "#" + print + anyOf
const pars::Regex	unper = bof + anyChar + "scfmo" + print + anyOf
const pars::Regex	eigenval
const pars::Regex	mosline1 = capture(expnumber.s)
const pars::Regex	mosline2 = capture(expnumber.s) + capture(expnumber.s)
const pars::Regex	mosline3
const pars::Regex	mosline4

Constructor & Destructor Documentation

MosParser()

tmole::MosParser::MosParser ( const std::string &  fileName )

inline

Member Data Documentation

comment

const pars::Regex tmole::MosParser::comment = bof + "#" + print + anyOf

eigenval

const pars::Regex tmole::MosParser::eigenval

Initial value:

= bof + sep.s + capture(number.s) + sep.s
                             + capture(symm.s) + sep.s
                             + "eigenvalue=" + capture(expnumber.s) + sep.s
                             + "nsaos=" + capture(number.s) + print + anyOf

eigenvalues

std::vector<double> tmole::MosParser::eigenvalues

expnumber

const pars::Regex tmole::MosParser::expnumber

Initial value:

= anyChar + "." + digit + oneOrMore + "D"
                              + anyChar + twodigits.s

match

std::smatch tmole::MosParser::match

mos

std::vector<double> tmole::MosParser::mos

mosline1

const pars::Regex tmole::MosParser::mosline1 = capture(expnumber.s)

mosline2

const pars::Regex tmole::MosParser::mosline2 = capture(expnumber.s) + capture(expnumber.s)

mosline3

const pars::Regex tmole::MosParser::mosline3

Initial value:

= capture(expnumber.s) + capture(expnumber.s)
                             + capture(expnumber.s)

mosline4

const pars::Regex tmole::MosParser::mosline4

Initial value:

= capture(expnumber.s) + capture(expnumber.s)
                             + capture(expnumber.s) + capture(expnumber.s)

Np

size_t tmole::MosParser::Np

Nsaos

std::vector<size_t> tmole::MosParser::Nsaos

number

const pars::Regex tmole::MosParser::number = digit + oneOrMore

occupations

std::vector<double> tmole::MosParser::occupations

sep

const pars::Regex tmole::MosParser::sep = blank + oneOrMore

symm

const pars::Regex tmole::MosParser::symm = alnum + oneOrMore

twodigits

const pars::Regex tmole::MosParser::twodigits = digit + digit

unper

const pars::Regex tmole::MosParser::unper = bof + anyChar + "scfmo" + print + anyOf

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The documentation for this struct was generated from the following file:

• MosParser.hpp