cp2k_files.c File Reference

Functions to handle CP2K basis sets and pseudopotentials. More...

#include "global.h"
#include "callbacks.h"
#include "interface.h"
#include "project.h"
#include "glwindow.h"
#include "glview.h"
#include "calc.h"
#include "cp2k.h"

Include dependency graph for cp2k_files.c:

Go to the source code of this file.

Functions
gchar *	get_nth_elem (int sp, int id, int obj)
	retrieve basis or pseudopotential name string for element from global list
gchar *	get_nth_key (int sp, int id, int obj)
	retrieve basis or pseudopotential key string for element from global list
int	cp2k_is_basis_in_database (int sp)
	does this chemical species have basis set(s) in store ?
int	cp2k_is_pseudo_in_database (int sp)
	does this chemical species have pseudopotential(s) in store ?
int	prepare_cp2k_basis_pseudo_list (int sp, int *sp_id, int n_basis_pseudo, char *bp_elem[n_basis_pseudo])
	find matching chemical element in basis / pseudo database
G_MODULE_EXPORT void	changed_basis_pseudo_box (GtkComboBox *box, gpointer data)
	change basis or pseudopotential
GtkWidget *	prepare_basis_combo (int sp, int obj)
	prepare basis set / pseudopotential combo box

Variables
GtkWidget *	cp2k_spec_combo

Detailed Description

Functions to handle CP2K basis sets and pseudopotentials.

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 cp2k_files.c.

Function Documentation

changed_basis_pseudo_box()

G_MODULE_EXPORT void changed_basis_pseudo_box	(	GtkComboBox *	box,
		gpointer	data )

change basis or pseudopotential

Parameters

box	the GtkComboBox sending the signal
data	the associated data pointer

Definition at line 264 of file cp2k_files.c.

cp2k_is_basis_in_database()

int cp2k_is_basis_in_database

(

int

sp

)

does this chemical species have basis set(s) in store ?

Parameters

sp	the chemical species

Definition at line 196 of file cp2k_files.c.

cp2k_is_pseudo_in_database()

int cp2k_is_pseudo_in_database

(

int

sp

)

does this chemical species have pseudopotential(s) in store ?

Parameters

sp	the chemical species

Definition at line 221 of file cp2k_files.c.

get_nth_elem()

gchar * get_nth_elem	(	int	sp,
		int	id,
		int	obj )

retrieve basis or pseudopotential name string for element from global list

Parameters

sp	the chemical species
id	the list element id of 'sp' to find
obj	0 = basis sets, 1 = pseudopotentials

Definition at line 66 of file cp2k_files.c.

get_nth_key()

gchar * get_nth_key	(	int	sp,
		int	id,
		int	obj )

retrieve basis or pseudopotential key string for element from global list

Parameters

sp	the chemical species
id	the list element id of 'sp' to find
obj	0 = basis sets, 1 = pseudopotentials

Definition at line 132 of file cp2k_files.c.

prepare_basis_combo()

GtkWidget * prepare_basis_combo	(	int	sp,
		int	obj )

prepare basis set / pseudopotential combo box

Parameters

sp	the chemical species
obj	0 = basis, 1 = pseudopotentials

Definition at line 289 of file cp2k_files.c.

prepare_cp2k_basis_pseudo_list()

int prepare_cp2k_basis_pseudo_list	(	int	sp,
		int *	sp_id,
		int	n_basis_pseudo,
		char *	bp_elem[n_basis_pseudo] )

find matching chemical element in basis / pseudo database

Parameters

sp	the chemical species
sp_id	the list of entries to save
n_basis_pseudo	the number of element(s) to check
bp_elem	the string list to check

Definition at line 241 of file cp2k_files.c.

Variable Documentation

cp2k_spec_combo

GtkWidget* cp2k_spec_combo

extern

Definition at line 235 of file cp2k_init.c.