read_qm.c File Reference

Functions to read ab-intio (CPMD/CP2K) calculation parameters in the atomes project file format. More...

#include "global.h"
#include "project.h"

Include dependency graph for read_qm.c:

Go to the source code of this file.

Functions
int	read_thermo (FILE *fp, thermostat *thermo)
	read thermostat information from file
int	read_fixed_atoms_cpmd (FILE *fp, cpmd *cpmd_input)
	read fixed CPMD atom(s) from file
int	read_fixed_atoms_cp2k (FILE *fp, cp2k *cp2k_input, int idf)
	read fixed CP2K from file
int	read_cpmd_data (FILE *fp, int cid, project *this_proj)
	read CPMD data from file
int	read_cp2k_data (FILE *fp, int cid, project *this_proj)
	read CP2K data from file

Detailed Description

Functions to read ab-intio (CPMD/CP2K) calculation parameters in the atomes project file format.

Author

Sébastien Le Roux sebas.nosp@m.tien.nosp@m..lero.nosp@m.ux@i.nosp@m.pcms..nosp@m.unis.nosp@m.tra.f.nosp@m.r

Definition in file read_qm.c.

Function Documentation

read_cp2k_data()

int read_cp2k_data	(	FILE *	fp,
		int	cid,
		project *	this_proj )

read CP2K data from file

Parameters

fp	the file pointer
cid	CP2K id (0 = ab-initio, 1 = QM-MM)
this_proj	the target project

Definition at line 216 of file read_qm.c.

read_cpmd_data()

int read_cpmd_data	(	FILE *	fp,
		int	cid,
		project *	this_proj )

read CPMD data from file

Parameters

fp	the file pointer
cid	CPMD id (0 = ab-initio, 1 = QM-MM)
this_proj	the target project

Definition at line 133 of file read_qm.c.

read_fixed_atoms_cp2k()

int read_fixed_atoms_cp2k	(	FILE *	fp,
		cp2k *	cp2k_input,
		int	idf )

read fixed CP2K from file

Parameters

fp	the file pointer
cp2k_input	the CP2K input structure to store the data
idf	the fixed atom(s) format

Definition at line 102 of file read_qm.c.

read_fixed_atoms_cpmd()

int read_fixed_atoms_cpmd	(	FILE *	fp,
		cpmd *	cpmd_input )

read fixed CPMD atom(s) from file

Parameters

fp	the file pointer
cpmd_input	the CPMD input structure to store the data

Definition at line 71 of file read_qm.c.

read_thermo()

int read_thermo	(	FILE *	fp,
		thermostat *	thermo )

read thermostat information from file

Parameters

fp	the file pointer
thermo	the thermostat to store the data

Definition at line 52 of file read_qm.c.