Variable declarations for the creation of the CPMD input file. More...

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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]

Detailed Description

Variable declarations for the creation of the CPMD input file.

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.h.

Macro Definition Documentation

◆ AFAEC

#define AFAEC 14

Definition at line 73 of file cpmd.h.

◆ AFAIB

#define AFAIB 19

Definition at line 78 of file cpmd.h.

◆ AFAIC

#define AFAIC 12

Definition at line 71 of file cpmd.h.

◆ ANNEC

#define ANNEC 13

Definition at line 72 of file cpmd.h.

◆ ANNIB

#define ANNIB 18

Definition at line 77 of file cpmd.h.

◆ ANNIC

#define ANNIC 11

Definition at line 70 of file cpmd.h.

◆ BAROB

#define BAROB 17

Definition at line 76 of file cpmd.h.

◆ BAROC

#define BAROC 10

Definition at line 69 of file cpmd.h.

◆ CONVG

#define CONVG 4

Definition at line 60 of file cpmd.h.

◆ CONVO

#define CONVO 0

Definition at line 56 of file cpmd.h.

◆ CPMD_H_

#define CPMD_H_

Definition at line 64 of file cpmd.h.

◆ DEFAB

#define DEFAB 8

Definition at line 46 of file cpmd.h.

◆ DEFAN

#define DEFAN 5

Definition at line 43 of file cpmd.h.

◆ DEFCO

#define DEFCO 11

Definition at line 49 of file cpmd.h.

◆ DEFCU

#define DEFCU 10

Definition at line 48 of file cpmd.h.

◆ DEFDF

#define DEFDF 3

Definition at line 41 of file cpmd.h.

◆ DEFDG

#define DEFDG 9

Definition at line 47 of file cpmd.h.

◆ DEFDU

#define DEFDU 13

Definition at line 51 of file cpmd.h.

◆ DEFEM

#define DEFEM 0

Definition at line 38 of file cpmd.h.

◆ DEFFI

#define DEFFI 12

Definition at line 50 of file cpmd.h.

◆ DEFGC

#define DEFGC 4

Definition at line 42 of file cpmd.h.

◆ DEFLM

#define DEFLM 15

Definition at line 53 of file cpmd.h.

◆ DEFLO

#define DEFLO 16

Definition at line 54 of file cpmd.h.

◆ DEFLS

#define DEFLS 1

Definition at line 39 of file cpmd.h.

◆ DEFSP

#define DEFSP 14

Definition at line 52 of file cpmd.h.

◆ DEFSY

#define DEFSY 7

Definition at line 45 of file cpmd.h.

◆ DEFVD

#define DEFVD 2

Definition at line 40 of file cpmd.h.

◆ DEFVE

#define DEFVE 6

Definition at line 44 of file cpmd.h.

◆ KSUNO

#define KSUNO 20

Definition at line 79 of file cpmd.h.

◆ NBAND

#define NBAND 22

Definition at line 81 of file cpmd.h.

◆ NCACOMBO

#define NCACOMBO 5

Definition at line 32 of file cpmd.h.

◆ NCPMDCALC

#define NCPMDCALC 7

Definition at line 31 of file cpmd.h.

◆ NDFT

#define NDFT 19

Definition at line 33 of file cpmd.h.

◆ NOPTPC

#define NOPTPC 7

Definition at line 35 of file cpmd.h.

◆ NSECOP

#define NSECOP 6

Definition at line 37 of file cpmd.h.

◆ NSYM

#define NSYM 11

Definition at line 34 of file cpmd.h.

◆ OPTIG

#define OPTIG 5

Definition at line 61 of file cpmd.h.

◆ OPTIO

#define OPTIO 1

Definition at line 57 of file cpmd.h.

◆ RHOUT

#define RHOUT 21

Definition at line 80 of file cpmd.h.

◆ STEPB

#define STEPB 15

Definition at line 74 of file cpmd.h.

◆ STEPC

#define STEPC 8

Definition at line 67 of file cpmd.h.

◆ STEPG

#define STEPG 6

Definition at line 62 of file cpmd.h.

◆ STEPO

#define STEPO 2

Definition at line 58 of file cpmd.h.

◆ TSTPB

#define TSTPB 16

Definition at line 75 of file cpmd.h.

◆ TSTPC

#define TSTPC 9

Definition at line 68 of file cpmd.h.

◆ TSTPG

#define TSTPG 7

Definition at line 66 of file cpmd.h.

◆ TSTPO

#define TSTPO 3

Definition at line 59 of file cpmd.h.

◆ VIBRA

#define VIBRA 23

Definition at line 82 of file cpmd.h.

Enumeration Type Documentation

◆ therm_types

enum therm_types

Enumerator
CONTROL	-1
GLOBAL	0
LOCAL	1
MOLECULE	2

Definition at line 115 of file cpmd.h.

Function Documentation

◆ cpmd_box()

GtkWidget * cpmd_box	(	GtkWidget *	box,
		gchar *	lab,
		int	v_space,
		int	h_space,
		int	dim )

extern

prepare a labelled box widget for the CPMD input creation assistant

Parameters

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.

Variable Documentation

◆ calc_box_keys

gchar* calc_box_keys[NCACOMBO][3]

extern

Definition at line 208 of file cpmd_init.c.

◆ calc_box_name

gchar* calc_box_name[NCACOMBO][3]

extern

Definition at line 202 of file cpmd_init.c.

◆ calc_box_num

int calc_box_num[NCACOMBO]

extern

Definition at line 200 of file cpmd_init.c.

◆ calc_ds

gchar* calc_ds[NCPMDCALC]

extern

Definition at line 192 of file cpmd_init.c.

◆ calc_kw

gchar* calc_kw[NCPMDCALC]

extern

Definition at line 184 of file cpmd_init.c.

◆ calc_opts

gchar* calc_opts[NCPMDCALC][NOPTPC]

extern

Definition at line 169 of file cpmd_init.c.

◆ cdescr

gchar* cdescr[MAXDATAQM]

extern

Definition at line 113 of file cpmd_init.c.

◆ cpmd_elements

gchar* cpmd_elements[MAXDATAQM]

extern

Definition at line 105 of file cpmd_init.c.

◆ default_calc_options

double default_calc_options[24]

extern

Definition at line 163 of file cpmd_init.c.

◆ default_cpmd_options

double default_cpmd_options[17]

extern

Definition at line 121 of file cpmd_init.c.

◆ default_keywords

gchar* default_keywords[9][NDFT]

extern

Definition at line 140 of file cpmd_init.c.

◆ default_opts

gchar* default_opts[MAXDATAQM-1][NSECOP]

extern

Definition at line 123 of file cpmd_init.c.

◆ default_opts_type

int default_opts_type[MAXDATAQM-1][NSECOP]

extern

Definition at line 131 of file cpmd_init.c.

◆ default_text

gchar* default_text[9][NDFT]

extern

Definition at line 150 of file cpmd_init.c.

◆ default_type

int default_type[NCPMDCALC][NOPTPC]

extern

Definition at line 176 of file cpmd_init.c.

◆ defaut_num

int defaut_num[9]

extern

Definition at line 138 of file cpmd_init.c.

◆ eunit

gchar* eunit[2]

extern

◆ is_cpmd

gboolean is_cpmd

extern

Definition at line 235 of file cpmd_init.c.

◆ iunit

gchar* iunit[2]

extern

◆ nosekey

gchar* nosekey[2]

extern

Definition at line 217 of file cpmd_init.c.

◆ nosetype

gchar* nosetype[3]

extern

Definition at line 216 of file cpmd_init.c.

◆ num_thermo

int num_thermo[2]

extern

Definition at line 220 of file cpmd_init.c.

◆ param

gchar* param[2]

extern

◆ rest_kw

gchar* rest_kw[2]

extern

Definition at line 214 of file cpmd_init.c.

◆ rest_opts

gchar* rest_opts[3]

extern

Definition at line 215 of file cpmd_init.c.

◆ sel_but

GtkWidget* sel_but[3]

extern

Definition at line 137 of file cpmd_nose.c.

◆ sel_img

GtkWidget* sel_img[3]

extern

Definition at line 138 of file cpmd_nose.c.

◆ termoke

gchar* termoke[2]

extern

Definition at line 222 of file cpmd_init.c.

◆ thermo_name

gchar* thermo_name[2][5]

extern

Definition at line 218 of file cpmd_init.c.

◆ tmp_cpmd

cpmd* tmp_cpmd

extern

Definition at line 103 of file cpmd_init.c.

◆ type_thermo

int type_thermo[2]

extern

Definition at line 221 of file cpmd_init.c.

Macros

Enumerations

Functions

Variables

Detailed Description

Macro Definition Documentation

◆ AFAEC

◆ AFAIB

◆ AFAIC

◆ ANNEC

◆ ANNIB

◆ ANNIC

◆ BAROB

◆ BAROC

◆ CONVG

◆ CONVO

◆ CPMD_H_

◆ DEFAB

◆ DEFAN

◆ DEFCO

◆ DEFCU

◆ DEFDF

◆ DEFDG

◆ DEFDU

◆ DEFEM

◆ DEFFI

◆ DEFGC

◆ DEFLM

◆ DEFLO

◆ DEFLS

◆ DEFSP

◆ DEFSY

◆ DEFVD

◆ DEFVE

◆ KSUNO

◆ NBAND

◆ NCACOMBO

◆ NCPMDCALC

◆ NDFT

◆ NOPTPC

◆ NSECOP

◆ NSYM

◆ OPTIG

◆ OPTIO

◆ RHOUT

◆ STEPB

◆ STEPC

◆ STEPG

◆ STEPO

◆ TSTPB

◆ TSTPC

◆ TSTPG

◆ TSTPO

◆ VIBRA

Enumeration Type Documentation

◆ therm_types

Function Documentation

◆ cpmd_box()

Variable Documentation

◆ calc_box_keys

◆ calc_box_name

◆ calc_box_num

◆ calc_ds

◆ calc_kw

◆ calc_opts

◆ cdescr

◆ cpmd_elements

◆ default_calc_options

◆ default_cpmd_options

◆ default_keywords

◆ default_opts

◆ default_opts_type

◆ default_text

◆ default_type

◆ defaut_num

◆ eunit

◆ is_cpmd

◆ iunit

◆ nosekey

◆ nosetype