atomes 1.1.14
atomes: an atomic scale modeling tool box
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Variable declarations for the creation of the CPMD input file. More...
Go to the source code of this file.
Macros | |
#define | NCPMDCALC 7 |
#define | NCACOMBO 5 |
#define | NDFT 19 |
#define | NSYM 11 |
#define | NOPTPC 7 |
#define | NSECOP 6 |
#define | DEFEM 0 |
#define | DEFLS 1 |
#define | DEFVD 2 |
#define | DEFDF 3 |
#define | DEFGC 4 |
#define | DEFAN 5 |
#define | DEFVE 6 |
#define | DEFSY 7 |
#define | DEFAB 8 |
#define | DEFDG 9 |
#define | DEFCU 10 |
#define | DEFCO 11 |
#define | DEFFI 12 |
#define | DEFDU 13 |
#define | DEFSP 14 |
#define | DEFLM 15 |
#define | DEFLO 16 |
#define | CONVO 0 |
#define | OPTIO 1 |
#define | STEPO 2 |
#define | TSTPO 3 |
#define | CONVG 4 |
#define | OPTIG 5 |
#define | STEPG 6 |
#define | CPMD_H_ |
#define | TSTPG 7 |
#define | STEPC 8 |
#define | TSTPC 9 |
#define | BAROC 10 |
#define | ANNIC 11 |
#define | AFAIC 12 |
#define | ANNEC 13 |
#define | AFAEC 14 |
#define | STEPB 15 |
#define | TSTPB 16 |
#define | BAROB 17 |
#define | ANNIB 18 |
#define | AFAIB 19 |
#define | KSUNO 20 |
#define | RHOUT 21 |
#define | NBAND 22 |
#define | VIBRA 23 |
Enumerations | |
enum | therm_types { CONTROL = -1 , GLOBAL = 0 , LOCAL = 1 , MOLECULE = 2 } |
Functions | |
GtkWidget * | cpmd_box (GtkWidget *box, gchar *lab, int v_space, int h_space, int dim) |
prepare a labelled box widget for the CPMD input creation assistant | |
Variables | |
cpmd * | tmp_cpmd |
gboolean | is_cpmd |
gchar * | cpmd_elements [MAXDATAQM] |
gchar * | cdescr [MAXDATAQM] |
double | default_cpmd_options [17] |
gchar * | default_opts [MAXDATAQM-1][NSECOP] |
int | default_opts_type [MAXDATAQM-1][NSECOP] |
int | defaut_num [9] |
gchar * | default_keywords [9][NDFT] |
gchar * | default_text [9][NDFT] |
double | default_calc_options [24] |
gchar * | calc_opts [NCPMDCALC][NOPTPC] |
int | default_type [NCPMDCALC][NOPTPC] |
gchar * | calc_kw [NCPMDCALC] |
gchar * | calc_ds [NCPMDCALC] |
int | calc_box_num [NCACOMBO] |
gchar * | calc_box_name [NCACOMBO][3] |
gchar * | calc_box_keys [NCACOMBO][3] |
gchar * | rest_kw [2] |
gchar * | rest_opts [3] |
GtkWidget * | sel_but [3] |
GtkWidget * | sel_img [3] |
gchar * | nosetype [3] |
gchar * | nosekey [2] |
gchar * | thermo_name [2][5] |
int | num_thermo [2] |
int | type_thermo [2] |
gchar * | termoke [2] |
gchar * | param [2] |
gchar * | iunit [2] |
gchar * | eunit [2] |
Variable declarations for the creation of the CPMD input file.
Definition in file cpmd.h.
enum therm_types |
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prepare a labelled box widget for the CPMD input creation assistant
box | the GtkWidget sending the signal |
lab | the label |
v_space | vertical spacing |
h_space | horizontal spacing |
dim | label width |
Definition at line 248 of file cpmd_init.c.
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