cp2k.h File Reference

Variable declarations for the creation of the CP2K input file(s) More...

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Macros
#define	CP2RUN   0
#define	CP2KTI   1
#define	CP2PLE   2
#define	CP2RES   3
#define	CP2FRE   4
#define	CP2FBA   5
#define	CP2FPS   6
#define	CP2FWV   7
#define	CP2CHA   8
#define	CP2CUT   9
#define	CP2GRI   10
#define	CP2QSM   11
#define	CP2SCG   12
#define	CP2SNN   13
#define	CP2SCN   14
#define	CP2SNO   15
#define	CP2SCO   16
#define	CP2SMI   17
#define	CP2FCT   18
#define	CP2SPI   19
#define	CP2SPM   20
#define	CP2VDW   21
#define	CP2ROK   22
#define	CP2PFO   23
#define	CP2PST   24
#define	CP2PMU   25
#define	CP2PLO   26
#define	CP2POR   27
#define	CP2PBC   28
#define	CP2LAT   29
#define	CP2SYM   30
#define	CP2ENS   31
#define	CP2NST   32
#define	CP2DLT   33
#define	CP2TMP   34
#define	CP2GMI   35
#define	CP2MAG   36
#define	CP2GEF   37
#define	CP2OUF   38
#define	CP2CON   39
#define	CP2OUU   40
#define	NCP2KCALC   7
#define	CP2NTHERM   5
#define	N_MOLOPT   191
#define	N_GTH   156
#define	N_BASIS   250
#define	N_POTS   421

Functions
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 ?
GtkWidget *	prepare_basis_combo (int sp, int obj)
	prepare basis set / pseudopotential combo box
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	find_cp2k_sym ()
	find the CP2K symmetry parameter based on the cell properties

Variables
cp2k *	tmp_cp2k
double	default_cp2k_options [41]
double	default_cp2k_extra [3][4]
double	default_vdw_cut [2]
int	cp2k_default_num [12]
gchar *	cp2k_default_keywords [11][11]
gchar *	cp2k_default_text [11][11]
gchar *	cp2k_vdw_keywords [2][3]
char *	molopt_elem [N_MOLOPT]
char *	molopt_keys [N_MOLOPT]
char *	cp2k_molopt [N_MOLOPT]
char *	gth_elem [N_GTH]
char *	gth_keys [N_GTH]
char *	cp2k_gth [N_GTH]
char *	basis_elem [N_BASIS]
char *	basis_keys [N_BASIS]
char *	cp2k_basis [N_BASIS]
char *	pot_elem [N_POTS]
char *	pot_keys [N_POTS]
char *	cp2k_pot [N_POTS]

Detailed Description

Variable declarations for the creation of the CP2K 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 cp2k.h.

Macro Definition Documentation

CP2CHA

#define CP2CHA   8

Definition at line 51 of file cp2k.h.

CP2CON

#define CP2CON   39

Definition at line 82 of file cp2k.h.

CP2CUT

#define CP2CUT   9

Definition at line 52 of file cp2k.h.

CP2DLT

#define CP2DLT   33

Definition at line 76 of file cp2k.h.

CP2ENS

#define CP2ENS   31

Definition at line 74 of file cp2k.h.

CP2FBA

#define CP2FBA   5

Definition at line 48 of file cp2k.h.

CP2FCT

#define CP2FCT   18

Definition at line 61 of file cp2k.h.

CP2FPS

#define CP2FPS   6

Definition at line 49 of file cp2k.h.

CP2FRE

#define CP2FRE   4

Definition at line 47 of file cp2k.h.

CP2FWV

#define CP2FWV   7

Definition at line 50 of file cp2k.h.

CP2GEF

#define CP2GEF   37

Definition at line 80 of file cp2k.h.

CP2GMI

#define CP2GMI   35

Definition at line 78 of file cp2k.h.

CP2GRI

#define CP2GRI   10

Definition at line 53 of file cp2k.h.

CP2KTI

#define CP2KTI   1

Definition at line 44 of file cp2k.h.

CP2LAT

#define CP2LAT   29

Definition at line 72 of file cp2k.h.

CP2MAG

#define CP2MAG   36

Definition at line 79 of file cp2k.h.

CP2NST

#define CP2NST   32

Definition at line 75 of file cp2k.h.

CP2NTHERM

#define CP2NTHERM   5

Definition at line 86 of file cp2k.h.

CP2OUF

#define CP2OUF   38

Definition at line 81 of file cp2k.h.

CP2OUU

#define CP2OUU   40

Definition at line 83 of file cp2k.h.

CP2PBC

#define CP2PBC   28

Definition at line 71 of file cp2k.h.

CP2PFO

#define CP2PFO   23

Definition at line 66 of file cp2k.h.

CP2PLE

#define CP2PLE   2

Definition at line 45 of file cp2k.h.

CP2PLO

#define CP2PLO   26

Definition at line 69 of file cp2k.h.

CP2PMU

#define CP2PMU   25

Definition at line 68 of file cp2k.h.

CP2POR

#define CP2POR   27

Definition at line 70 of file cp2k.h.

CP2PST

#define CP2PST   24

Definition at line 67 of file cp2k.h.

CP2QSM

#define CP2QSM   11

Definition at line 54 of file cp2k.h.

CP2RES

#define CP2RES   3

Definition at line 46 of file cp2k.h.

CP2ROK

#define CP2ROK   22

Definition at line 65 of file cp2k.h.

CP2RUN

#define CP2RUN   0

Definition at line 43 of file cp2k.h.

CP2SCG

#define CP2SCG   12

Definition at line 55 of file cp2k.h.

CP2SCN

#define CP2SCN   14

Definition at line 57 of file cp2k.h.

CP2SCO

#define CP2SCO   16

Definition at line 59 of file cp2k.h.

CP2SMI

#define CP2SMI   17

Definition at line 60 of file cp2k.h.

CP2SNN

#define CP2SNN   13

Definition at line 56 of file cp2k.h.

CP2SNO

#define CP2SNO   15

Definition at line 58 of file cp2k.h.

CP2SPI

#define CP2SPI   19

Definition at line 62 of file cp2k.h.

CP2SPM

#define CP2SPM   20

Definition at line 63 of file cp2k.h.

CP2SYM

#define CP2SYM   30

Definition at line 73 of file cp2k.h.

CP2TMP

#define CP2TMP   34

Definition at line 77 of file cp2k.h.

CP2VDW

#define CP2VDW   21

Definition at line 64 of file cp2k.h.

N_BASIS

#define N_BASIS   250

Definition at line 117 of file cp2k.h.

N_GTH

#define N_GTH   156

Definition at line 113 of file cp2k.h.

N_MOLOPT

#define N_MOLOPT   191

Definition at line 109 of file cp2k.h.

N_POTS

#define N_POTS   421

Definition at line 121 of file cp2k.h.

NCP2KCALC

#define NCP2KCALC   7

Definition at line 85 of file cp2k.h.

Function Documentation

cp2k_is_basis_in_database()

int cp2k_is_basis_in_database ( int sp )

extern

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 )

extern

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

Parameters

sp	the chemical species

Definition at line 221 of file cp2k_files.c.

find_cp2k_sym()

int find_cp2k_sym ( )

extern

find the CP2K symmetry parameter based on the cell properties

Definition at line 1236 of file cp2k_init.c.

get_nth_elem()

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

extern

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 )

extern

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 )

extern

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.

Variable Documentation

basis_elem

char* basis_elem[N_BASIS]

extern

Definition at line 40 of file cp2k_basis.c.

basis_keys

char* basis_keys[N_BASIS]

extern

Definition at line 291 of file cp2k_basis.c.

cp2k_basis

char* cp2k_basis[N_BASIS]

extern

Definition at line 542 of file cp2k_basis.c.

cp2k_default_keywords

gchar* cp2k_default_keywords[11][11]

extern

Definition at line 101 of file cp2k_init.c.

cp2k_default_num

int cp2k_default_num[12]

extern

Definition at line 99 of file cp2k_init.c.

cp2k_default_text

gchar* cp2k_default_text[11][11]

extern

Definition at line 117 of file cp2k_init.c.

cp2k_gth

char* cp2k_gth[N_GTH]

extern

Definition at line 354 of file cp2k_gth-basis.c.

cp2k_molopt

char* cp2k_molopt[N_MOLOPT]

extern

Definition at line 424 of file cp2k_molopt-basis.c.

cp2k_pot

char* cp2k_pot[N_POTS]

extern

Definition at line 884 of file cp2k_pot.c.

cp2k_vdw_keywords

gchar* cp2k_vdw_keywords[2][3]

extern

Definition at line 115 of file cp2k_init.c.

default_cp2k_extra

double default_cp2k_extra[3][4]

extern

Definition at line 95 of file cp2k_init.c.

default_cp2k_options

double default_cp2k_options[41]

extern

Definition at line 88 of file cp2k_init.c.

default_vdw_cut

double default_vdw_cut[2]

extern

Definition at line 94 of file cp2k_init.c.

gth_elem

char* gth_elem[N_GTH]

extern

Definition at line 40 of file cp2k_gth-basis.c.

gth_keys

char* gth_keys[N_GTH]

extern

Definition at line 197 of file cp2k_gth-basis.c.

molopt_elem

char* molopt_elem[N_MOLOPT]

extern

Definition at line 40 of file cp2k_molopt-basis.c.

molopt_keys

char* molopt_keys[N_MOLOPT]

extern

Definition at line 232 of file cp2k_molopt-basis.c.

pot_elem

char* pot_elem[N_POTS]

extern

Definition at line 40 of file cp2k_pot.c.

pot_keys

char* pot_keys[N_POTS]

extern

Definition at line 462 of file cp2k_pot.c.

tmp_cp2k

cp2k* tmp_cp2k

extern

Definition at line 86 of file cp2k_init.c.