atomes 1.1.14
atomes: an atomic scale modeling tool box
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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"
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 |
Functions to handle CP2K basis sets and pseudopotentials.
Definition in file cp2k_files.c.
G_MODULE_EXPORT void changed_basis_pseudo_box | ( | GtkComboBox * | box, |
gpointer | data ) |
change basis or pseudopotential
box | the GtkComboBox sending the signal |
data | the associated data pointer |
Definition at line 264 of file cp2k_files.c.
int cp2k_is_basis_in_database | ( | int | sp | ) |
does this chemical species have basis set(s) in store ?
sp | the chemical species |
Definition at line 196 of file cp2k_files.c.
int cp2k_is_pseudo_in_database | ( | int | sp | ) |
does this chemical species have pseudopotential(s) in store ?
sp | the chemical species |
Definition at line 221 of file cp2k_files.c.
gchar * get_nth_elem | ( | int | sp, |
int | id, | ||
int | obj ) |
retrieve basis or pseudopotential name string for element from global list
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.
gchar * get_nth_key | ( | int | sp, |
int | id, | ||
int | obj ) |
retrieve basis or pseudopotential key string for element from global list
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.
GtkWidget * prepare_basis_combo | ( | int | sp, |
int | obj ) |
prepare basis set / pseudopotential combo box
sp | the chemical species |
obj | 0 = basis, 1 = pseudopotentials |
Definition at line 289 of file cp2k_files.c.
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
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.
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extern |
Definition at line 235 of file cp2k_init.c.