/export/zimmerman/mjafari/ners590-project/fresh-copy/molecularGSM/GSM/qchem.h.in File Reference

#include <iostream>
#include <iomanip>
#include <fstream>
#include <cstdio>
#include <vector>
#include <cstring>
#include <math.h>
#include "stringtools.h"
#include "pTable.h"
#include "constants.h"
#include "utils.h"

Include dependency graph for qchem.h.in:

Classes
class	QChem
Defines
#define	QCHEM   ${GSM_ENABLE_QCHEM}
#define	QCHEMSF   ${GSM_ENABLE_QCHEM_SF}
#define	USE_MOLPRO   ${GSM_ENABLE_MOLPRO}
#define	USE_ASE   ${GSM_ENABLE_ASE}
#define	USE_GAUSSIAN   ${GSM_ENABLE_GAUSSIAN}
#define	USE_ORCA   ${GSM_ENABLE_ORCA}
#define	THREADS_ON   0
#define	WRITE_FILES   0
#define	USE_KNNR   0
#define	KNN_K   3
#define	KNNR_MAX_DIST   0.3

---

Define Documentation

#define KNN_K   3

#define KNNR_MAX_DIST   0.3

#define QCHEM   ${GSM_ENABLE_QCHEM}

#define QCHEMSF   ${GSM_ENABLE_QCHEM_SF}

#define THREADS_ON   0

#define USE_ASE   ${GSM_ENABLE_ASE}

#define USE_GAUSSIAN   ${GSM_ENABLE_GAUSSIAN}

#define USE_KNNR   0

#define USE_MOLPRO   ${GSM_ENABLE_MOLPRO}

#define USE_ORCA   ${GSM_ENABLE_ORCA}

#define WRITE_FILES   0