Loading...
Searching...
No Matches
Public Member Functions | List of all members
q3::BerkeleyGWFieldFile Class Reference

One per-spin field on the charge-density G-set, in RHO's layout; see the file comment. More...

#include <field.hpp>

Public Member Functions

 BerkeleyGWFieldFile (const MeanFieldRecord &&, std::string, const std::vector< std::vector< Complex > > &, Real)=delete
 See the file writers' own deleted rvalue constructors: this holds references.
 
 BerkeleyGWFieldFile (const MeanFieldRecord &record, std::string title, const std::vector< std::vector< Complex > > &values_per_spin, Real scale)
 
void write (std::ofstream &output_file) const
 Writes header, G-set and field to an open stream; throws if the field is not on the G-set.
 

Detailed Description

One per-spin field on the charge-density G-set, in RHO's layout; see the file comment.

Definition at line 32 of file field.hpp.

Constructor & Destructor Documentation

◆ BerkeleyGWFieldFile() [1/2]

q3::BerkeleyGWFieldFile::BerkeleyGWFieldFile ( const MeanFieldRecord &  record,
std::string  title,
const std::vector< std::vector< Complex > > &  values_per_spin,
Real  scale 
)
inline
Parameters
title"RHO-Complex", "VXC-Complex" or "VSC-Complex".
values_per_spinone array per spin channel, each parallel to the record's charge-density G-set; there must be exactly number_of_spin_components of them.

Definition at line 40 of file field.hpp.

◆ BerkeleyGWFieldFile() [2/2]

q3::BerkeleyGWFieldFile::BerkeleyGWFieldFile ( const MeanFieldRecord &&  ,
std::string  ,
const std::vector< std::vector< Complex > > &  ,
Real   
)
delete

See the file writers' own deleted rvalue constructors: this holds references.

Member Function Documentation

◆ write()

void q3::BerkeleyGWFieldFile::write ( std::ofstream &  output_file) const
inline

Writes header, G-set and field to an open stream; throws if the field is not on the G-set.

Definition at line 55 of file field.hpp.

References q3::MeanFieldRecord::number_of_g_vectors(), q3::MeanFieldRecord::number_of_spin_components, q3::BerkeleyGWCommonHeader::write(), q3::BerkeleyGWRecordWriter::write_charge_density_gvectors(), and q3::BerkeleyGWRecordWriter::write_complex_block().

Referenced by q3::BerkeleyGWChargeDensityFile::write_to_file(), q3::BerkeleyGWExchangeCorrelationPotentialFile::write_to_file(), and q3::BerkeleyGWSelfConsistentPotentialFile::write_to_file().

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