save_qm.c File Reference

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

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

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Functions
int	save_thermo (FILE *fp, thermostat *thermo)
	save thermostat to file
int	save_fixed_atoms (FILE *fp, int fixatoms, int *fixlist, int **fixcoord)
	save fixed atom(s) to file
int	save_cpmd_data (FILE *fp, int cid, project *this_proj)
	save CPMD data to file
int	save_cp2k_data (FILE *fp, int cid, project *this_proj)
	save CP2K data to file

Detailed Description

Functions to save ab-initio (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 save_qm.c.

Function Documentation

save_cp2k_data()

int save_cp2k_data	(	FILE *	fp,
		int	cid,
		project *	this_proj )

save CP2K data to file

Parameters

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

Definition at line 180 of file save_qm.c.

save_cpmd_data()

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

save CPMD data to file

Parameters

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

Definition at line 109 of file save_qm.c.

save_fixed_atoms()

int save_fixed_atoms	(	FILE *	fp,
		int	fixatoms,
		int *	fixlist,
		int **	fixcoord )

save fixed atom(s) to file

Parameters

fp	the file pointer
fixatoms	the number of fixed atom(s)
fixlist	the list of fixed atom(s)
fixcoord	the list of fixed coordinate(s) for the fix atom(s)

Definition at line 72 of file save_qm.c.

save_thermo()

int save_thermo	(	FILE *	fp,
		thermostat *	thermo )

save thermostat to file

Parameters

fp	the file pointer
thermo	the thermostat to save

Definition at line 51 of file save_qm.c.