IGMPlot 3.16 Optimized IGMplot version able to use wfn/wfx/xyz files

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Data Structures | Macros | Typedefs | Functions
WFreader.h File Reference

Procedure/Function to manage wave function files (WFN V1.0 and WFX V2.0) More...

`#include <fstream>`
`#include <sstream>`
`#include <iostream>`
`#include <iomanip>`
`#include <vector>`
`#include <algorithm>`
`#include <string>`
`#include <cstdlib>`
`#include <general.h>`
`#include <ADF_KFReader.h>`
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Go to the source code of this file.

## Data Structures
struct | centerData
| structure to save center data More...
struct | moleculeOrbital
| structure to save molecule orbital data More...

## Macros
#define | _WFNREADER_H_
| For managing C header inclusion for WFreader.h.

## Typedefs
typedef struct centerData | centerData
| structure to save center data
typedef struct moleculeOrbital | moleculeOrbital
| structure to save molecule orbital data

## Functions
void | wf_load_file (const std::string &fileName, const bool verbose=false)
| Tool function which read the corresponding file.
void | wfn_load_file (std::ifstream &inputFile, const bool verbose=false)
| Tool function which load the corresponding wfn file.
void | wfn_read_GAUSSIAN_line (const std::string &line, const bool verbose=false)
| Tool function which read the line starting by GAUSSIAN to extract the number of orbitals, of primitives and nuclei.
void | wfn_read_center_data (std::ifstream &inputFile, const bool verbose=false)
| Tool function which read the center data according to the number of nuclei.
void | wfn_read_primitive_centers (std::ifstream &inputFile, const bool verbose=false)
| Tool function which read the primitive centers (multiple lines according to the number of primitives)
void | wfn_read_primitive_types (std::ifstream &inputFile, const bool verbose=false)
| Tool function which read the primitive types (multiple lines according to the number of primitives)
void | wfn_read_exponents (std::ifstream &inputFile, const bool verbose=false)
| Tool function which read the exponents (multiple lines according to the number of primitives)
void | wfn_read_molecule_orbitals (std::ifstream &inputFile, const bool verbose=false)
| Tool function which read the molecule orbital (multiple lines according to the number of primitives)
void | wfn_read_total_energy_and_virial (std::ifstream &inputFile, const bool verbose=false)
| Tool function which read the total energy and associated virial.
void | wfn_fromFortranRealToCppReal (std::string &line)
| Tool function which allows to transform a line with fortran real (with D) to C real (with E) in order to read them.
void | wfn_printTotalEnergyAndVirial ()
| Tool procedure to print the total energy and virial (only use with WFN reading for the moment.
void | wfx_load_file (std::ifstream &inputFile, const bool verbose=false)
| Tool function which load the corresponding wfx file.
void | wfx_init ()
| Tool procedure to initialize some stuff for wfx reading.
void | wfx_read_data (std::ifstream &inputFile, const bool verbose=false)
| Tool function which read the data of the corresponding wfx file (this method must be called after wfx_load)
void | wf_cleaning (const bool verbose=false)
| Tool function which frees all the allocated memory.
bool | wf_file_already_loaded ()
| Tool function which allows to know if a file has already loaded.
unsigned int | wf_number_of_orbitals ()
| Tool function which allows to know the number of orbitals (if a file is loaded)
unsigned int | wf_number_of_primitives ()
| Tool function which allows to know the number of primitives (if a file is loaded)
unsigned int | wf_number_of_nuclei ()
| Tool function which allows to know the number of nuclei (if a file is loaded)
unsigned int * | wf_user2ADF_atomOrder ()
| Tool function which return the array storing the atom re-ordering (from user to ADF index)
unsigned int * | wf_ADF2user_atomOrder ()
| Tool function which return the array storing the atom re-ordering (from ADF to user index)
centerData * | wf_center_data ()
| Tool function which allows to gain access to all the center data (if a file is loaded)
unsigned int * | wf_primitive_centers ()
| Tool function which allows to gain access to all the primitive centers (if a file is loaded)
unsigned int * | wf_primitive_types ()
| Tool function which allows to gain access to all the primitive types (if a file is loaded)
double * | wf_primitive_exponents ()
| Tool function which allows to gain access to all the exponents (if a file is loaded)
int | wf_netCharge ()
| Tool function which returns the net charge of the whole system (if a file is loaded)
std::vector< moleculeOrbital > | wf_molecular_orbitals ()
| Tool function which allows to gain access to all molecular orbitals (if a file is loaded)
bool | wf_molecular_orbitals_sort ()
| Tool function which sort the MOs by ascending order of energy.
void | wf_allocateMemory ()
| Tool procedure to allocate the memory for the array linked to the number of nuclei, centers and primitives.
void | wf_printGlobalBounds ()
| Tool procedure to print 3 importants values : the number of nuclei, of primitives and molecular orbitals.
void | wf_printMO ()
| Tool procedure to print molecular orbitals information.
void | wf_printPrimitiveExponents ()
| Tool procedure to print the primitive exponents.
void | wf_printPrimitiveTypes ()
| Tool procedure to print the primitive types.
void | wf_printPrimitiveCenters ()
| Tool procedure to print the primitive centers.
void | wf_printCenterData ()
| Tool procedure to print the center data.
template<typename T>
void | loadInputFileData (std::ifstream &inputFile, T *data, unsigned int nbData)
| Template Tool procedure to load the data from an inputFile.
template<typename T>
void | wf_printInformation (const T *data, const unsigned int nbData, const unsigned int nbDataLine, const unsigned int borderShift=1, const bool scientific=true, const unsigned int precision=12)
| Template Tool procedure to print data.
bool | isDouble (std::string text)
| Function checking if a string is a number.
double | toDouble (std::string text)
| Function converting a string to a double.

## Detailed Description

Procedure/Function to manage wave function files (WFN V1.0 and WFX V2.0)

## Function Documentation

## ◆ isDouble()

bool isDouble | ( | std::string | text | ) |

Function checking if a string is a number.

Returns
  true is the textis a number

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## ◆ loadInputFileData()

template<typename T>

void loadInputFileData | ( | std::ifstream & | inputFile,
|  | T * | data,
|  | unsigned int | nbData )

Template Tool procedure to load the data from an inputFile.

Warning
  The reading assumes that the inputFile is ready to read nbData T values... No verification

Parameters

  inputFile | The stream in order to read the data
  data | The array of T to load
  nbData | The number of values of type T to read

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## ◆ toDouble()

double toDouble | ( | std::string | text | ) |

Function converting a string to a double.

Returns
  a double number or 0.0 if the conversion failed

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## ◆ wf_ADF2user_atomOrder()

unsigned int * wf_ADF2user_atomOrder | ( |  | ) |

Tool function which return the array storing the atom re-ordering (from ADF to user index)

Returns
  ADF2user_atomOrder array

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## ◆ wf_center_data()

centerData * wf_center_data | ( |  | ) |

Tool function which allows to gain access to all the center data (if a file is loaded)

Returns
  The center data

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## ◆ wf_file_already_loaded()

bool wf_file_already_loaded | ( |  | ) |

Tool function which allows to know if a file has already loaded.

Returns
  If a file is already loaded or not

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## ◆ wf_load_file()

void wf_load_file | ( | const std::string & | fileName,
|  | const bool | verbose )

Tool function which read the corresponding file.

Parameters

  fileName | The name of the file to read
  verbose | If some debug information have to be printed

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## ◆ wf_molecular_orbitals()

std::vector< moleculeOrbital > wf_molecular_orbitals | ( |  | ) |

Tool function which allows to gain access to all molecular orbitals (if a file is loaded)

Returns
  The molecular orbitals

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## ◆ wf_molecular_orbitals_sort()

bool wf_molecular_orbitals_sort | ( |  | ) |

Tool function which sort the MOs by ascending order of energy.

- **
  Returns
    true if MO order has changed

## ◆ wf_netCharge()

int wf_netCharge | ( |  | ) |

Tool function which returns the net charge of the whole system (if a file is loaded)

- **
  Returns
    The Net Charge

## ◆ wf_number_of_nuclei()

unsigned int wf_number_of_nuclei | ( |  | ) |

Tool function which allows to know the number of nuclei (if a file is loaded)

Returns
  The number of nuclei

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## ◆ wf_number_of_orbitals()

unsigned int wf_number_of_orbitals | ( |  | ) |

Tool function which allows to know the number of orbitals (if a file is loaded)

Returns
  The number of orbitals

## ◆ wf_number_of_primitives()

unsigned int wf_number_of_primitives | ( |  | ) |

Tool function which allows to know the number of primitives (if a file is loaded)

Returns
  The number of primitives

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## ◆ wf_primitive_centers()

unsigned int * wf_primitive_centers | ( |  | ) |

Tool function which allows to gain access to all the primitive centers (if a file is loaded)

Returns
  The primitive centers

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## ◆ wf_primitive_exponents()

double * wf_primitive_exponents | ( |  | ) |

Tool function which allows to gain access to all the exponents (if a file is loaded)

Returns
  The exponents

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## ◆ wf_primitive_types()

unsigned int * wf_primitive_types | ( |  | ) |

Tool function which allows to gain access to all the primitive types (if a file is loaded)

Returns
  The primitive types

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## ◆ wf_printInformation()

template<typename T>

void wf_printInformation | ( | const T * | data,
|  | const unsigned int | nbData,
|  | const unsigned int | nbDataLine,
|  | const unsigned int | borderShift = 1,
|  | const bool | scientific = true,
|  | const unsigned int | precision = 12 )

Template Tool procedure to print data.

Parameters

  data | The array of T to print
  nbData | The number of values in data
  nbDataLine | The number of data by line
  borderShift | The number of shift ("\t") to put at the beginning of a line
  scientific | Activate the scientific notation ?
  precision | The precision is scientific notation is required (not used if scientific is not true)

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## ◆ wf_user2ADF_atomOrder()

unsigned int * wf_user2ADF_atomOrder | ( |  | ) |

Tool function which return the array storing the atom re-ordering (from user to ADF index)

Returns
  user2ADF_atomOrder array

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## ◆ wfn_fromFortranRealToCppReal()

void wfn_fromFortranRealToCppReal | ( | std::string & | line | ) |

Tool function which allows to transform a line with fortran real (with D) to C real (with E) in order to read them.

Parameters

  line | The string containing the information to transform

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## ◆ wfn_load_file()

void wfn_load_file | ( | std::ifstream & | inputFile,
|  | const bool | verbose )

Tool function which load the corresponding wfn file.

Parameters

  inputFile | The stream in order to read the data
  verbose | If some debug information have to be printed

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## ◆ wfn_read_center_data()

void wfn_read_center_data | ( | std::ifstream & | inputFile,
|  | const bool | verbose )

Tool function which read the center data according to the number of nuclei.

Parameters

  inputFile | The stream in order to read the data
  verbose | If some debug information have to be printed

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## ◆ wfn_read_exponents()

void wfn_read_exponents | ( | std::ifstream & | inputFile,
|  | const bool | verbose = false )

Tool function which read the exponents (multiple lines according to the number of primitives)

Parameters

  inputFile | The stream in order to read the data
  verbose | If some debug information have to be printed

## ◆ wfn_read_GAUSSIAN_line()

void wfn_read_GAUSSIAN_line | ( | const std::string & | line,
|  | const bool | verbose )

Tool function which read the line starting by GAUSSIAN to extract the number of orbitals, of primitives and nuclei.

Parameters

  line | The line to considered
  verbose | If some debug information have to be printed

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## ◆ wfn_read_molecule_orbitals()

void wfn_read_molecule_orbitals | ( | std::ifstream & | inputFile,
|  | const bool | verbose )

Tool function which read the molecule orbital (multiple lines according to the number of primitives)

Parameters

  inputFile | The stream in order to read the data
  verbose | If some debug information have to be printed

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## ◆ wfn_read_primitive_centers()

void wfn_read_primitive_centers | ( | std::ifstream & | inputFile,
|  | const bool | verbose )

Tool function which read the primitive centers (multiple lines according to the number of primitives)

Parameters

  inputFile | The stream in order to read the data
  verbose | If some debug information have to be printed

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## ◆ wfn_read_primitive_types()

void wfn_read_primitive_types | ( | std::ifstream & | inputFile,
|  | const bool | verbose )

Tool function which read the primitive types (multiple lines according to the number of primitives)

Parameters

  inputFile | The stream in order to read the data
  verbose | If some debug information have to be printed

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## ◆ wfn_read_total_energy_and_virial()

void wfn_read_total_energy_and_virial | ( | std::ifstream & | inputFile,
|  | const bool | verbose )

Tool function which read the total energy and associated virial.

Parameters

  inputFile | The stream in order to read the data
  verbose | If some debug information have to be printed

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## ◆ wfx_load_file()

void wfx_load_file | ( | std::ifstream & | inputFile,
|  | const bool | verbose )

Tool function which load the corresponding wfx file.

Parameters

  inputFile | The stream in order to read the data
  verbose | If some debug information have to be printed

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## ◆ wfx_read_data()

void wfx_read_data | ( | std::ifstream & | inputFile,
|  | const bool | verbose )

Tool function which read the data of the corresponding wfx file (this method must be called after wfx_load)

Parameters

  inputFile | The stream in order to read the data
  verbose | If some debug information have to be printed

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