vdw_ts_low.c File Reference

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Classes
struct	__fsid_t
struct	__mbstate_t
struct	_G_fpos_t
struct	_G_fpos64_t
struct	_IO_FILE

Typedefs
typedef unsigned char	__u_char
typedef unsigned short int	__u_short
typedef unsigned int	__u_int
typedef unsigned long int	__u_long
typedef signed char	__int8_t
typedef unsigned char	__uint8_t
typedef signed short int	__int16_t
typedef unsigned short int	__uint16_t
typedef signed int	__int32_t
typedef unsigned int	__uint32_t
typedef signed long int	__int64_t
typedef unsigned long int	__uint64_t
typedef __int8_t	__int_least8_t
typedef __uint8_t	__uint_least8_t
typedef __int16_t	__int_least16_t
typedef __uint16_t	__uint_least16_t
typedef __int32_t	__int_least32_t
typedef __uint32_t	__uint_least32_t
typedef __int64_t	__int_least64_t
typedef __uint64_t	__uint_least64_t
typedef long int	__quad_t
typedef unsigned long int	__u_quad_t
typedef long int	__intmax_t
typedef unsigned long int	__uintmax_t
typedef unsigned long int	__dev_t
typedef unsigned int	__uid_t
typedef unsigned int	__gid_t
typedef unsigned long int	__ino_t
typedef unsigned long int	__ino64_t
typedef unsigned int	__mode_t
typedef unsigned long int	__nlink_t
typedef long int	__off_t
typedef long int	__off64_t
typedef int	__pid_t
typedef long int	__clock_t
typedef unsigned long int	__rlim_t
typedef unsigned long int	__rlim64_t
typedef unsigned int	__id_t
typedef long int	__time_t
typedef unsigned int	__useconds_t
typedef long int	__suseconds_t
typedef long int	__suseconds64_t
typedef int	__daddr_t
typedef int	__key_t
typedef int	__clockid_t
typedef void *	__timer_t
typedef long int	__blksize_t
typedef long int	__blkcnt_t
typedef long int	__blkcnt64_t
typedef unsigned long int	__fsblkcnt_t
typedef unsigned long int	__fsblkcnt64_t
typedef unsigned long int	__fsfilcnt_t
typedef unsigned long int	__fsfilcnt64_t
typedef long int	__fsword_t
typedef long int	__ssize_t
typedef long int	__syscall_slong_t
typedef unsigned long int	__syscall_ulong_t
typedef __off64_t	__loff_t
typedef char *	__caddr_t
typedef long int	__intptr_t
typedef unsigned int	__socklen_t
typedef int	__sig_atomic_t
typedef float	float_t
typedef double	double_t
typedef long unsigned int	size_t
typedef __builtin_va_list	__gnuc_va_list
typedef struct _G_fpos_t	__fpos_t
typedef struct _G_fpos64_t	__fpos64_t
typedef struct _IO_FILE	__FILE
typedef struct _IO_FILE	FILE
typedef void	_IO_lock_t
typedef __gnuc_va_list	va_list
typedef __off_t	off_t
typedef __ssize_t	ssize_t
typedef __fpos_t	fpos_t

Functions
int	__fpclassify (double __value) __attribute__((__nothrow__
int __leaf__	__attribute__ ((__const__))
int	__signbit (double __value) __attribute__((__nothrow__
int	__isinf (double __value) __attribute__((__nothrow__
int	__finite (double __value) __attribute__((__nothrow__
int	__isnan (double __value) __attribute__((__nothrow__
int	__iseqsig (double __x, double __y) __attribute__((__nothrow__
int	__issignaling (double __value) __attribute__((__nothrow__
double	acos (double __x) __attribute__((__nothrow__
double	__acos (double __x) __attribute__((__nothrow__
double	asin (double __x) __attribute__((__nothrow__
double	__asin (double __x) __attribute__((__nothrow__
double	atan (double __x) __attribute__((__nothrow__
double	__atan (double __x) __attribute__((__nothrow__
double	atan2 (double __y, double __x) __attribute__((__nothrow__
double	__atan2 (double __y, double __x) __attribute__((__nothrow__
double	cos (double __x) __attribute__((__nothrow__
double	__cos (double __x) __attribute__((__nothrow__
double	sin (double __x) __attribute__((__nothrow__
double	__sin (double __x) __attribute__((__nothrow__
double	tan (double __x) __attribute__((__nothrow__
double	__tan (double __x) __attribute__((__nothrow__
double	cosh (double __x) __attribute__((__nothrow__
double	__cosh (double __x) __attribute__((__nothrow__
double	sinh (double __x) __attribute__((__nothrow__
double	__sinh (double __x) __attribute__((__nothrow__
double	tanh (double __x) __attribute__((__nothrow__
double	__tanh (double __x) __attribute__((__nothrow__
double	acosh (double __x) __attribute__((__nothrow__
double	__acosh (double __x) __attribute__((__nothrow__
double	asinh (double __x) __attribute__((__nothrow__
double	__asinh (double __x) __attribute__((__nothrow__
double	atanh (double __x) __attribute__((__nothrow__
double	__atanh (double __x) __attribute__((__nothrow__
double	exp (double __x) __attribute__((__nothrow__
double	__exp (double __x) __attribute__((__nothrow__
double	frexp (double __x, int *__exponent) __attribute__((__nothrow__
double	__frexp (double __x, int *__exponent) __attribute__((__nothrow__
double	ldexp (double __x, int __exponent) __attribute__((__nothrow__
double	__ldexp (double __x, int __exponent) __attribute__((__nothrow__
double	log (double __x) __attribute__((__nothrow__
double	__log (double __x) __attribute__((__nothrow__
double	log10 (double __x) __attribute__((__nothrow__
double	__log10 (double __x) __attribute__((__nothrow__
double	modf (double __x, double *__iptr) __attribute__((__nothrow__
double	__modf (double __x, double *__iptr) __attribute__((__nothrow__
double __leaf__	__attribute__ ((__nonnull__(2)))
double	expm1 (double __x) __attribute__((__nothrow__
double	__expm1 (double __x) __attribute__((__nothrow__
double	log1p (double __x) __attribute__((__nothrow__
double	__log1p (double __x) __attribute__((__nothrow__
double	logb (double __x) __attribute__((__nothrow__
double	__logb (double __x) __attribute__((__nothrow__
double	exp2 (double __x) __attribute__((__nothrow__
double	__exp2 (double __x) __attribute__((__nothrow__
double	log2 (double __x) __attribute__((__nothrow__
double	__log2 (double __x) __attribute__((__nothrow__
double	pow (double __x, double __y) __attribute__((__nothrow__
double	__pow (double __x, double __y) __attribute__((__nothrow__
double	sqrt (double __x) __attribute__((__nothrow__
double	__sqrt (double __x) __attribute__((__nothrow__
double	hypot (double __x, double __y) __attribute__((__nothrow__
double	__hypot (double __x, double __y) __attribute__((__nothrow__
double	cbrt (double __x) __attribute__((__nothrow__
double	__cbrt (double __x) __attribute__((__nothrow__
double	ceil (double __x) __attribute__((__nothrow__
double	__ceil (double __x) __attribute__((__nothrow__
double	fabs (double __x) __attribute__((__nothrow__
double	__fabs (double __x) __attribute__((__nothrow__
double	floor (double __x) __attribute__((__nothrow__
double	__floor (double __x) __attribute__((__nothrow__
double	fmod (double __x, double __y) __attribute__((__nothrow__
double	__fmod (double __x, double __y) __attribute__((__nothrow__
int	isinf (double __value) __attribute__((__nothrow__
int	finite (double __value) __attribute__((__nothrow__
double	drem (double __x, double __y) __attribute__((__nothrow__
double	__drem (double __x, double __y) __attribute__((__nothrow__
double	significand (double __x) __attribute__((__nothrow__
double	__significand (double __x) __attribute__((__nothrow__
double	copysign (double __x, double __y) __attribute__((__nothrow__
double	__copysign (double __x, double __y) __attribute__((__nothrow__
double	nan (const char *__tagb) __attribute__((__nothrow__
double	__nan (const char *__tagb) __attribute__((__nothrow__
int	isnan (double __value) __attribute__((__nothrow__
double	j0 (extern double lgamma_r(double)
int	remove (const char *__filename) __attribute__((__nothrow__
int	rename (const char *__old, const char *__new) __attribute__((__nothrow__
int	renameat (int __oldfd, const char *__old, int __newfd, const char *__new) __attribute__((__nothrow__
int	fclose (FILE *__stream)
FILE *	tmpfile (void)
void	fdamp (const double rr, const double r0ab, const double dd, const double sr, double *ff, double *dffdrab, double *dffdr0)
void	distance (const int iatom, const int jatom, const double coordinates[], double *rr, double *rr2, double *rr6, double *rr7)
void	vdw_calculate (const int natoms, const double dd, const double sr, const int zatom[], const double coordinates[], const double volume_ratio[], double *energy, double force[], double derivative_coeff[])
void	f90_vdw_calculate_ (const int *natoms, const double *dd, const double *sr, const int zatom[], const double coordinates[], const double volume_ratio[], double *energy, double force[], double derivative_coeff[])

Variables
int	__leaf__
FILE *	stdin
FILE *	stdout
FILE *	stderr

Typedef Documentation

__u_char

typedef unsigned char __u_char

Definition at line 62 of file vdw_ts_low.c.

__u_short

typedef unsigned short int __u_short

Definition at line 63 of file vdw_ts_low.c.

__u_int

typedef unsigned int __u_int

Definition at line 64 of file vdw_ts_low.c.

__u_long

typedef unsigned long int __u_long

Definition at line 65 of file vdw_ts_low.c.

__int8_t

typedef signed char __int8_t

Definition at line 68 of file vdw_ts_low.c.

__uint8_t

typedef unsigned char __uint8_t

Definition at line 69 of file vdw_ts_low.c.

__int16_t

typedef signed short int __int16_t

Definition at line 70 of file vdw_ts_low.c.

__uint16_t

typedef unsigned short int __uint16_t

Definition at line 71 of file vdw_ts_low.c.

__int32_t

typedef signed int __int32_t

Definition at line 72 of file vdw_ts_low.c.

__uint32_t

typedef unsigned int __uint32_t

Definition at line 73 of file vdw_ts_low.c.

__int64_t

typedef signed long int __int64_t

Definition at line 75 of file vdw_ts_low.c.

__uint64_t

typedef unsigned long int __uint64_t

Definition at line 76 of file vdw_ts_low.c.

__int_least8_t

typedef __int8_t __int_least8_t

Definition at line 83 of file vdw_ts_low.c.

__uint_least8_t

typedef __uint8_t __uint_least8_t

Definition at line 84 of file vdw_ts_low.c.

__int_least16_t

typedef __int16_t __int_least16_t

Definition at line 85 of file vdw_ts_low.c.

__uint_least16_t

typedef __uint16_t __uint_least16_t

Definition at line 86 of file vdw_ts_low.c.

__int_least32_t

typedef __int32_t __int_least32_t

Definition at line 87 of file vdw_ts_low.c.

__uint_least32_t

typedef __uint32_t __uint_least32_t

Definition at line 88 of file vdw_ts_low.c.

__int_least64_t

typedef __int64_t __int_least64_t

Definition at line 89 of file vdw_ts_low.c.

__uint_least64_t

typedef __uint64_t __uint_least64_t

Definition at line 90 of file vdw_ts_low.c.

__quad_t

typedef long int __quad_t

Definition at line 94 of file vdw_ts_low.c.

__u_quad_t

typedef unsigned long int __u_quad_t

Definition at line 95 of file vdw_ts_low.c.

__intmax_t

typedef long int __intmax_t

Definition at line 103 of file vdw_ts_low.c.

__uintmax_t

typedef unsigned long int __uintmax_t

Definition at line 104 of file vdw_ts_low.c.

__dev_t

typedef unsigned long int __dev_t

Definition at line 112 of file vdw_ts_low.c.

__uid_t

typedef unsigned int __uid_t

Definition at line 113 of file vdw_ts_low.c.

__gid_t

typedef unsigned int __gid_t

Definition at line 114 of file vdw_ts_low.c.

__ino_t

typedef unsigned long int __ino_t

Definition at line 115 of file vdw_ts_low.c.

__ino64_t

typedef unsigned long int __ino64_t

Definition at line 116 of file vdw_ts_low.c.

__mode_t

typedef unsigned int __mode_t

Definition at line 117 of file vdw_ts_low.c.

__nlink_t

typedef unsigned long int __nlink_t

Definition at line 118 of file vdw_ts_low.c.

__off_t

typedef long int __off_t

Definition at line 119 of file vdw_ts_low.c.

__off64_t

typedef long int __off64_t

Definition at line 120 of file vdw_ts_low.c.

__pid_t

typedef int __pid_t

Definition at line 121 of file vdw_ts_low.c.

__clock_t

typedef long int __clock_t

Definition at line 123 of file vdw_ts_low.c.

__rlim_t

typedef unsigned long int __rlim_t

Definition at line 124 of file vdw_ts_low.c.

__rlim64_t

typedef unsigned long int __rlim64_t

Definition at line 125 of file vdw_ts_low.c.

__id_t

typedef unsigned int __id_t

Definition at line 126 of file vdw_ts_low.c.

__time_t

typedef long int __time_t

Definition at line 127 of file vdw_ts_low.c.

__useconds_t

typedef unsigned int __useconds_t

Definition at line 128 of file vdw_ts_low.c.

__suseconds_t

typedef long int __suseconds_t

Definition at line 129 of file vdw_ts_low.c.

__suseconds64_t

typedef long int __suseconds64_t

Definition at line 130 of file vdw_ts_low.c.

__daddr_t

typedef int __daddr_t

Definition at line 132 of file vdw_ts_low.c.

__key_t

typedef int __key_t

Definition at line 133 of file vdw_ts_low.c.

__clockid_t

typedef int __clockid_t

Definition at line 136 of file vdw_ts_low.c.

__timer_t

typedef void* __timer_t

Definition at line 139 of file vdw_ts_low.c.

__blksize_t

typedef long int __blksize_t

Definition at line 142 of file vdw_ts_low.c.

__blkcnt_t

typedef long int __blkcnt_t

Definition at line 147 of file vdw_ts_low.c.

__blkcnt64_t

typedef long int __blkcnt64_t

Definition at line 148 of file vdw_ts_low.c.

__fsblkcnt_t

typedef unsigned long int __fsblkcnt_t

Definition at line 151 of file vdw_ts_low.c.

__fsblkcnt64_t

typedef unsigned long int __fsblkcnt64_t

Definition at line 152 of file vdw_ts_low.c.

__fsfilcnt_t

typedef unsigned long int __fsfilcnt_t

Definition at line 155 of file vdw_ts_low.c.

__fsfilcnt64_t

typedef unsigned long int __fsfilcnt64_t

Definition at line 156 of file vdw_ts_low.c.

__fsword_t

typedef long int __fsword_t

Definition at line 159 of file vdw_ts_low.c.

__ssize_t

typedef long int __ssize_t

Definition at line 161 of file vdw_ts_low.c.

__syscall_slong_t

typedef long int __syscall_slong_t

Definition at line 164 of file vdw_ts_low.c.

__syscall_ulong_t

typedef unsigned long int __syscall_ulong_t

Definition at line 166 of file vdw_ts_low.c.

__loff_t

typedef __off64_t __loff_t

Definition at line 170 of file vdw_ts_low.c.

__caddr_t

typedef char* __caddr_t

Definition at line 171 of file vdw_ts_low.c.

__intptr_t

typedef long int __intptr_t

Definition at line 174 of file vdw_ts_low.c.

__socklen_t

typedef unsigned int __socklen_t

Definition at line 177 of file vdw_ts_low.c.

__sig_atomic_t

typedef int __sig_atomic_t

Definition at line 182 of file vdw_ts_low.c.

float_t

typedef float float_t

Definition at line 205 of file vdw_ts_low.c.

double_t

typedef double double_t

Definition at line 206 of file vdw_ts_low.c.

size_t

typedef long unsigned int size_t

Definition at line 1106 of file vdw_ts_low.c.

__gnuc_va_list

typedef __builtin_va_list __gnuc_va_list

Definition at line 1112 of file vdw_ts_low.c.

__fpos_t

typedef struct _G_fpos_t __fpos_t

__fpos64_t

typedef struct _G_fpos64_t __fpos64_t

__FILE

typedef struct _IO_FILE __FILE

Definition at line 1156 of file vdw_ts_low.c.

FILE

typedef struct _IO_FILE FILE

Definition at line 1165 of file vdw_ts_low.c.

_IO_lock_t

typedef void _IO_lock_t

Definition at line 1177 of file vdw_ts_low.c.

va_list

typedef __gnuc_va_list va_list

Definition at line 1236 of file vdw_ts_low.c.

off_t

typedef __off_t off_t

Definition at line 1238 of file vdw_ts_low.c.

ssize_t

typedef __ssize_t ssize_t

Definition at line 1240 of file vdw_ts_low.c.

fpos_t

typedef __fpos_t fpos_t

Definition at line 1247 of file vdw_ts_low.c.

Function Documentation

__fpclassify()

int __fpclassify

(

double

__value

)

__attribute__() [1/2]

int __leaf__ __attribute__

(

(__const__)

)

__signbit()

int __signbit

(

double

__value

)

__isinf()

int __isinf

(

double

__value

)

__finite()

int __finite

(

double

__value

)

__isnan()

int __isnan

(

double

__value

)

__iseqsig()

int __iseqsig	(	double	__x,
		double	__y
	)

__issignaling()

int __issignaling

(

double

__value

)

acos()

double acos

(

double

__x

)

__acos()

double __acos

(

double

__x

)

asin()

double asin

(

double

__x

)

__asin()

double __asin

(

double

__x

)

atan()

double atan

(

double

__x

)

__atan()

double __atan

(

double

__x

)

atan2()

double atan2	(	double	__y,
		double	__x
	)

__atan2()

double __atan2	(	double	__y,
		double	__x
	)

cos()

double cos

(

double

__x

)

__cos()

double __cos

(

double

__x

)

sin()

double sin

(

double

__x

)

__sin()

double __sin

(

double

__x

)

tan()

double tan

(

double

__x

)

__tan()

double __tan

(

double

__x

)

cosh()

double cosh

(

double

__x

)

__cosh()

double __cosh

(

double

__x

)

sinh()

double sinh

(

double

__x

)

__sinh()

double __sinh

(

double

__x

)

tanh()

double tanh

(

double

__x

)

__tanh()

double __tanh

(

double

__x

)

acosh()

double acosh

(

double

__x

)

__acosh()

double __acosh

(

double

__x

)

asinh()

double asinh

(

double

__x

)

__asinh()

double __asinh

(

double

__x

)

atanh()

double atanh

(

double

__x

)

__atanh()

double __atanh

(

double

__x

)

exp()

double exp

(

double

__x

)

__exp()

double __exp

(

double

__x

)

frexp()

double frexp	(	double	__x,
		int *	__exponent
	)

__frexp()

double __frexp	(	double	__x,
		int *	__exponent
	)

ldexp()

double ldexp	(	double	__x,
		int	__exponent
	)

__ldexp()

double __ldexp	(	double	__x,
		int	__exponent
	)

log()

double log

(

double

__x

)

__log()

double __log

(

double

__x

)

log10()

double log10

(

double

__x

)

__log10()

double __log10

(

double

__x

)

modf()

double modf	(	double	__x,
		double *	__iptr
	)

__modf()

double __modf	(	double	__x,
		double *	__iptr
	)

__attribute__() [2/2]

double __leaf__ __attribute__

(

(__nonnull__(2))

)

expm1()

double expm1

(

double

__x

)

__expm1()

double __expm1

(

double

__x

)

log1p()

double log1p

(

double

__x

)

__log1p()

double __log1p

(

double

__x

)

logb()

double logb

(

double

__x

)

__logb()

double __logb

(

double

__x

)

exp2()

double exp2

(

double

__x

)

__exp2()

double __exp2

(

double

__x

)

log2()

double log2

(

double

__x

)

__log2()

double __log2

(

double

__x

)

pow()

double pow	(	double	__x,
		double	__y
	)

__pow()

double __pow	(	double	__x,
		double	__y
	)

sqrt()

double sqrt

(

double

__x

)

__sqrt()

double __sqrt

(

double

__x

)

hypot()

double hypot	(	double	__x,
		double	__y
	)

__hypot()

double __hypot	(	double	__x,
		double	__y
	)

cbrt()

double cbrt

(

double

__x

)

__cbrt()

double __cbrt

(

double

__x

)

ceil()

double ceil

(

double

__x

)

__ceil()

double __ceil

(

double

__x

)

fabs()

double fabs

(

double

__x

)

__fabs()

double __fabs

(

double

__x

)

floor()

double floor

(

double

__x

)

__floor()

double __floor

(

double

__x

)

fmod()

double fmod	(	double	__x,
		double	__y
	)

__fmod()

double __fmod	(	double	__x,
		double	__y
	)

isinf()

int isinf

(

double

__value

)

finite()

int finite

(

double

__value

)

drem()

double drem	(	double	__x,
		double	__y
	)

__drem()

double __drem	(	double	__x,
		double	__y
	)

significand()

double significand

(

double

__x

)

__significand()

double __significand

(

double

__x

)

copysign()

double copysign	(	double	__x,
		double	__y
	)

__copysign()

double __copysign	(	double	__x,
		double	__y
	)

nan()

double nan

(

const char *

__tagb

)

__nan()

double __nan

(

const char *

__tagb

)

isnan()

int isnan

(

double

__value

)

j0()

double j0

(

extern double lgamma_r (

double

)

Definition at line 382 of file vdw_ts_low.c.

remove()

int remove

(

const char *

__filename

)

rename()

int rename	(	const char *	__old,
		const char *	__new
	)

renameat()

int renameat	(	int	__oldfd,
		const char *	__old,
		int	__newfd,
		const char *	__new
	)

fclose()

int fclose

(

FILE *

__stream

)

tmpfile()

FILE * tmpfile

(

void

)

Definition at line 1272 of file vdw_ts_low.c.

fdamp()

void fdamp	(	const double	rr,
		const double	r0ab,
		const double	dd,
		const double	sr,
		double *	ff,
		double *	dffdrab,
		double *	dffdr0
	)

Definition at line 2041 of file vdw_ts_low.c.

distance()

void distance	(	const int	iatom,
		const int	jatom,
		const double	coordinates[],
		double *	rr,
		double *	rr2,
		double *	rr6,
		double *	rr7
	)

Definition at line 2059 of file vdw_ts_low.c.

vdw_calculate()

void vdw_calculate	(	const int	natoms,
		const double	dd,
		const double	sr,
		const int	zatom[],
		const double	coordinates[],
		const double	volume_ratio[],
		double *	energy,
		double	force[],
		double	derivative_coeff[]
	)

Definition at line 2079 of file vdw_ts_low.c.

f90_vdw_calculate_()

void f90_vdw_calculate_	(	const int *	natoms,
		const double *	dd,
		const double *	sr,
		const int	zatom[],
		const double	coordinates[],
		const double	volume_ratio[],
		double *	energy,
		double	force[],
		double	derivative_coeff[]
	)

Definition at line 2174 of file vdw_ts_low.c.

Variable Documentation

__leaf__

int __leaf__

Definition at line 237 of file vdw_ts_low.c.

stdin

FILE* stdin

extern

stdout

FILE* stdout

extern

stderr

FILE* stderr

extern