cpmd_print.c File Reference

Functions to print the CPMD input file(s) More...

#include "global.h"
#include "interface.h"
#include "calc.h"
#include "cpmd.h"

Include dependency graph for cpmd_print.c:

Go to the source code of this file.

Functions
dummy_atom *	get_active_dummy (int id)
	get dummy atom by id
void	print_info_section (GtkTextBuffer *buf)
	print the CPMD input file INFO section
void	print_this_thermostat (thermostat *thermo, int id, GtkTextBuffer *buf)
	print CPMD thermostat parameters
void	print_thermostat (GtkTextBuffer *buf)
	print the CPMD input file THERMOSTAT section
void	print_restart (GtkTextBuffer *buf)
	print the CPMD input file RESTART section
void	print_cpmd_section (GtkTextBuffer *buf)
	print CPMD input file CPMD section
void	print_dft_section (GtkTextBuffer *buf)
	print the CPMD input file DFT section
void	print_vdw_section (GtkTextBuffer *buf)
	print the CPMD input file VDW section
void	print_prop_section (GtkTextBuffer *buf)
	print the CPMD input file PROPERTIES section
void	print_system_section (GtkTextBuffer *buf)
	print the CPMD input file SYSTEM section
void	print_atoms_section (GtkTextBuffer *buf)
	print the CPMD input file ATOMS section
void	print_the_section (int s, int p, GtkTextBuffer *buffer)
	print CPMD input section

Variables
int	cpmd_sym [NSYM] = {0, 1, 2, 3, 4, 5, 6, 7, 8, 12, 14}

Detailed Description

Functions to print the CPMD input file(s)

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 cpmd_print.c.

Function Documentation

get_active_dummy()

dummy_atom * get_active_dummy ( int id )

extern

get dummy atom by id

Parameters

id	the target dummy atom id

Definition at line 86 of file cpmd_atoms.c.

print_atoms_section()

void print_atoms_section

(

GtkTextBuffer *

buf

)

print the CPMD input file ATOMS section

Parameters

buf	the GtkTextBuffer to print into

Definition at line 552 of file cpmd_print.c.

print_cpmd_section()

void print_cpmd_section

(

GtkTextBuffer *

buf

)

print CPMD input file CPMD section

Parameters

buf	the GtkTextBuffer to print into

Definition at line 247 of file cpmd_print.c.

print_dft_section()

void print_dft_section

(

GtkTextBuffer *

buf

)

print the CPMD input file DFT section

Parameters

buf	the GtkTextBuffer to print into

Definition at line 390 of file cpmd_print.c.

print_info_section()

void print_info_section

(

GtkTextBuffer *

buf

)

print the CPMD input file INFO section

Parameters

buf	the GtkTextBuffer to print into

Definition at line 63 of file cpmd_print.c.

print_prop_section()

void print_prop_section

(

GtkTextBuffer *

buf

)

print the CPMD input file PROPERTIES section

Parameters

buf	the GtkTextBuffer to print into

Definition at line 426 of file cpmd_print.c.

print_restart()

void print_restart

(

GtkTextBuffer *

buf

)

print the CPMD input file RESTART section

Parameters

buf	the GtkTextBuffer to print into

Definition at line 217 of file cpmd_print.c.

print_system_section()

void print_system_section

(

GtkTextBuffer *

buf

)

print the CPMD input file SYSTEM section

Parameters

buf	the GtkTextBuffer to print into

Definition at line 438 of file cpmd_print.c.

print_the_section()

void print_the_section	(	int	s,
		int	p,
		GtkTextBuffer *	buffer )

print CPMD input section

Parameters

s	the section id
p	0 = section preview, 1 = complete input file
buffer	the GtkTextBuffer to print into

Definition at line 695 of file cpmd_print.c.

print_thermostat()

void print_thermostat

(

GtkTextBuffer *

buf

)

print the CPMD input file THERMOSTAT section

Parameters

buf	the GtkTextBuffer to print into

Definition at line 177 of file cpmd_print.c.

print_this_thermostat()

void print_this_thermostat	(	thermostat *	thermo,
		int	id,
		GtkTextBuffer *	buf )

print CPMD thermostat parameters

Parameters

thermo	the target thermostat
id	0 = ionic, 1 = fictitious electronic
buf	the GtkTextBuffer to print into

Definition at line 81 of file cpmd_print.c.

print_vdw_section()

void print_vdw_section

(

GtkTextBuffer *

buf

)

print the CPMD input file VDW section

Parameters

buf	the GtkTextBuffer to print into

Definition at line 407 of file cpmd_print.c.

Variable Documentation

cpmd_sym

int cpmd_sym[NSYM] = {0, 1, 2, 3, 4, 5, 6, 7, 8, 12, 14}

Definition at line 54 of file cpmd_print.c.