/export/zimmerman/mjafari/ners590-project/fresh-copy/molecularGSM/GSM/bmat.cpp File Reference

#include "icoord.h"
#include "utils.h"
#include <mkl.h>

Include dependency graph for bmat.cpp:

Defines
#define	HESS_TANG   1
#define	HESS_TANG_TOL   0.75
#define	HESS_TANG_TOL_TS   0.35
#define	NEARCONVTS   0
#define	RIBBONS   0
#define	RIDGE_STEP_SIZE   0.15
#define	MIN_NEG_STEP   0.00005
#define	USE_PRIMA   0
#define	USE_NOTBONDS   0
#define	WRITE_HESS   0
#define	STEPCONTROL   1
#define	STEPCONTROLG   0
#define	THRESH   1E-3

---

Define Documentation

#define HESS_TANG   1

#define HESS_TANG_TOL   0.75

#define HESS_TANG_TOL_TS   0.35

#define MIN_NEG_STEP   0.00005

#define NEARCONVTS   0

#define RIBBONS   0

#define RIDGE_STEP_SIZE   0.15

#define STEPCONTROL   1

#define STEPCONTROLG   0

#define THRESH   1E-3

#define USE_NOTBONDS   0

#define USE_PRIMA   0

#define WRITE_HESS   0