cp2k_init.c File Reference

Initialization of the CP2K input assistant. 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 "cpmd.h"

Include dependency graph for cp2k_init.c:

Go to the source code of this file.

Macros
#define	NC2OP   20

Functions
GtkWidget *	thermo_box ()
	create the thermostat configuration widgets
void	print_cp2k (int f, GtkTextBuffer *buffer)
	print the CP2K input file section
ColRGBA	init_color (int id, int numid)
	initialize color based id number over total number of elements
GtkWidget *	qm_preview_box (int c, int s, int l)
	prepare preview section widgets
void	field_unselect_all ()
	unselect all atoms
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
void	create_selection_button (GtkWidget *box, int num, int id, gpointer data)
	create thermostat atom(s) selection button
void	cp2k_fix_molecule ()
	CP2K assistant fixing fragment(s) - creating the dialog.
void	print_start_buffer ()
	update of the GtkTextBuffer showing the CP2K input
G_MODULE_EXPORT void	update_cp2k_option (GtkEntry *res, gpointer data)
	update CP2K option entry callback
G_MODULE_EXPORT void	update_cp2k_option_check (GtkToggleButton *but, gpointer data)
	CP2K option toggle callback GTK3.
GtkWidget *	create_vdw_box (int id)
	create the VdW informaiton and option(s) widgets
G_MODULE_EXPORT void	changed_cp2k_option_box (GtkComboBox *box, gpointer data)
	change a GtkComboBox while creating a CP2K input file
G_MODULE_EXPORT void	cp2k_option_dialog (GtkWidget *but, gpointer data)
	CP2K option dialog - creating the dialog.
G_MODULE_EXPORT void	update_cp2k_parameter (GtkEntry *res, gpointer data)
	update some CP2K parameters
G_MODULE_EXPORT void	update_cp2k_check (GtkToggleButton *but, gpointer data)
	update some CP2K parameter toggle callback GTK3
G_MODULE_EXPORT void	cp2k_file_info (GtkTextBuffer *textbuf, gpointer data)
	update the C2PK information textview
GtkWidget *	create_cp2k_spec_box (int spec)
	create a CP2K chemical species option combo box
gboolean	cp2k_with_motion ()
	CP2K MD calculation ?
GtkWidget *	vbox_cp2k (int s)
	create the CP2K assistant page vertical box
gchar *	page_name_cp2k (int p)
	get CP2K assistant page name
G_MODULE_EXPORT void	changed_cp2k_box (GtkComboBox *box, gpointer data)
	change CP2K option
void	cp2k_option_box (GtkWidget *box, int id)
	create a CP2K option combo box
GtkWidget *	cp2k_section_box (int s)
	create the CP2K assistant section box
gchar *	cp_section_name (int p)
	get CP2K section name
G_MODULE_EXPORT void	select_input_type (GtkToggleButton *but, gpointer data)
	select the input file type
GtkWidget *	file_info (int id)
	create the assistant page that present the input file(s) properties
GtkWidget *	init_cp2k ()
	initialize the CP2K input creation assistant
void	add_cp2k_pages ()
	add pages to the CP2 assistant
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_vdw_cut [2] = {-2.00000000E+000, 1.05835442E+001}
double	default_cp2k_extra [3][4] = {{0.0, 0.0, 0.0, 0.0}, {0.0, 0.0, 0.0, 0.0}, {-1.0, -1.0, 1.0, 0.0}}
gchar *	cp2k_unit [6] ={"s", "Ry", "fs", "K", "a.u.", i18n("steps")}
int	cp2k_default_num [12] = {7, 3, 3, 4, 3, 11, 8, 4, 10, 9, 4, 2}
gchar *	cp2k_default_keywords [11][11]
gchar *	cp2k_vdw_keywords [2][3] = {{"DRSLL", "LMKLL", "RVV10"}, {"DFTD2", "DFTD3", "DFTD3(BJ)"}}
gchar *	cp2k_default_text [11][11]
gchar *	cp2k_vdw_text [2][3]
int	var_by_cp2sections [4] = {8, 20, 3, 10}
gchar *	global_opts [40]
gchar *	cpelemts [7]
gchar *	cpsect [4]
char *	k_thermo [CP2NTHERM][4]
int	cp2k_opts_type [4][NC2OP]
int	idunit
int	checkb
int	optionb
int	motionb
GtkWidget *	print_box
GtkWidget *	vfbox [2]
GtkWidget *	filebut [2]
GtkWidget *	fileinf [2]
GtkWidget *	cp2k_combo
GtkWidget *	cp2k_label
GtkWidget *	checked_box [2]
GtkWidget *	option_box [4]
GtkWidget *	motion_box [2]
GtkWidget *	cp2k_vdw_box [2]
GtkWidget *	cp2k_spec_box [2]
GtkWidget *	cp2k_spec_combo
GtkWidget *	spec_data_combo [2]
GtkWidget *	cp2k_thermo_box

Detailed Description

Initialization of the CP2K input assistant.

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_init.c.

Macro Definition Documentation

NC2OP

#define NC2OP   20

Definition at line 212 of file cp2k_init.c.

Function Documentation

add_cp2k_pages()

void add_cp2k_pages

(

)

add pages to the CP2 assistant

Definition at line 1199 of file cp2k_init.c.

changed_cp2k_box()

G_MODULE_EXPORT void changed_cp2k_box	(	GtkComboBox *	box,
		gpointer	data )

change CP2K option

Parameters

box	the GtkComboBox sending the signal
data	the associated data pointer

Definition at line 727 of file cp2k_init.c.

changed_cp2k_option_box()

G_MODULE_EXPORT void changed_cp2k_option_box	(	GtkComboBox *	box,
		gpointer	data )

change a GtkComboBox while creating a CP2K input file

Parameters

box	the GtkComboBox sending the signal
data	the associated data pointer

Definition at line 328 of file cp2k_init.c.

cp2k_file_info()

G_MODULE_EXPORT void cp2k_file_info	(	GtkTextBuffer *	textbuf,
		gpointer	data )

update the C2PK information textview

Parameters

textbuf	the GtkTextBuffer sending the signal
data	the associated data pointer

Definition at line 630 of file cp2k_init.c.

cp2k_fix_molecule()

void cp2k_fix_molecule ( )

extern

CP2K assistant fixing fragment(s) - creating the dialog.

Definition at line 244 of file cp2k_mol.c.

cp2k_option_box()

void cp2k_option_box	(	GtkWidget *	box,
		int	id )

create a CP2K option combo box

Parameters

box	the box to insert the new widgets in
id	the option id

Definition at line 794 of file cp2k_init.c.

cp2k_option_dialog()

G_MODULE_EXPORT void cp2k_option_dialog	(	GtkWidget *	but,
		gpointer	data )

CP2K option dialog - creating the dialog.

Parameters

but	the GtkWidget sending the signal
data	the associated data pointer

Definition at line 464 of file cp2k_init.c.

cp2k_section_box()

GtkWidget * cp2k_section_box

(

int

s

)

create the CP2K assistant section box

Parameters

s	the section id

Definition at line 815 of file cp2k_init.c.

cp2k_with_motion()

gboolean cp2k_with_motion

(

)

CP2K MD calculation ?

Definition at line 1177 of file cp2k_init.c.

cp_section_name()

gchar * cp_section_name

(

int

p

)

get CP2K section name

Parameters

p	the section id

Definition at line 975 of file cp2k_init.c.

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 244 of file cpmd_init.c.

create_cp2k_spec_box()

GtkWidget * create_cp2k_spec_box

(

int

spec

)

create a CP2K chemical species option combo box

Parameters

spec	the chemical species

Definition at line 672 of file cp2k_init.c.

create_selection_button()

void create_selection_button ( GtkWidget * box, int num, int id, gpointer data )

extern

create thermostat atom(s) selection button

Parameters

box	the GtkWidget sending the signal
num	the number of atom(s) already selected
id	0 = ionic, 1 = fictitious electronic
data	the associated data pointer

Definition at line 1433 of file cpmd_nose.c.

create_vdw_box()

GtkWidget * create_vdw_box

(

int

id

)

create the VdW informaiton and option(s) widgets

Parameters

id	the type of VdW interactions

Definition at line 359 of file cp2k_init.c.

field_unselect_all()

void field_unselect_all ( )

extern

unselect all atoms

Definition at line 130 of file dlp_viz.c.

file_info()

GtkWidget * file_info

(

int

id

)

create the assistant page that present the input file(s) properties

Parameters

id	the input file(s) type (0 = single, 1 = multiple)

Definition at line 1030 of file cp2k_init.c.

find_cp2k_sym()

int find_cp2k_sym

(

)

find the CP2K symmetry parameter based on the cell properties

Definition at line 1245 of file cp2k_init.c.

init_color()

ColRGBA init_color ( int id, int numid )

extern

initialize color based id number over total number of elements

Parameters

id	the id number
numid	the total number of elements

Definition at line 81 of file initcoord.c.

init_cp2k()

GtkWidget * init_cp2k

(

)

initialize the CP2K input creation assistant

Definition at line 1101 of file cp2k_init.c.

page_name_cp2k()

gchar * page_name_cp2k

(

int

p

)

get CP2K assistant page name

Parameters

p	the page id

Definition at line 1152 of file cp2k_init.c.

print_cp2k()

void print_cp2k ( int f, GtkTextBuffer * buffer )

extern

print the CP2K input file section

Parameters

f	the section id
buffer	the GtkTextBuffer to print into

Definition at line 1095 of file cp2k_print.c.

print_start_buffer()

void print_start_buffer

(

)

update of the GtkTextBuffer showing the CP2K input

Definition at line 245 of file cp2k_init.c.

qm_preview_box()

GtkWidget * qm_preview_box ( int c, int s, int l )

extern

prepare preview section widgets

Parameters

c	0 = CPMD, 1 = CP2K
s	section id
l	spacing

Definition at line 906 of file cpmd_init.c.

select_input_type()

G_MODULE_EXPORT void select_input_type	(	GtkToggleButton *	but,
		gpointer	data )

select the input file type

Parameters

but	the GtkToggleButton sending the signal
data	the associated data pointer

Definition at line 1011 of file cp2k_init.c.

thermo_box()

GtkWidget * thermo_box ( )

extern

create the thermostat configuration widgets

Definition at line 1891 of file cpmd_nose.c.

update_cp2k_check()

G_MODULE_EXPORT void update_cp2k_check	(	GtkToggleButton *	but,
		gpointer	data )

update some CP2K parameter toggle callback GTK3

Parameters

but	the GtkToggleButton sending the signal
data	the associated data pointer

Definition at line 587 of file cp2k_init.c.

update_cp2k_option()

G_MODULE_EXPORT void update_cp2k_option	(	GtkEntry *	res,
		gpointer	data )

update CP2K option entry callback

Parameters

res	the GtkEntry the signal is coming from
data	the associated data pointer

Definition at line 266 of file cp2k_init.c.

update_cp2k_option_check()

G_MODULE_EXPORT void update_cp2k_option_check	(	GtkToggleButton *	but,
		gpointer	data )

CP2K option toggle callback GTK3.

Parameters

but	the GtkToggleButton sending the signal
data	the associated data pointer

Definition at line 309 of file cp2k_init.c.

update_cp2k_parameter()

G_MODULE_EXPORT void update_cp2k_parameter	(	GtkEntry *	res,
		gpointer	data )

update some CP2K parameters

Parameters

res	the GtkEntry sending the signal
data	the associated data pointer

Definition at line 547 of file cp2k_init.c.

vbox_cp2k()

GtkWidget * vbox_cp2k

(

int

s

)

create the CP2K assistant page vertical box

Parameters

s	the section id

Definition at line 994 of file cp2k_init.c.

Variable Documentation

checkb

int checkb

Definition at line 221 of file cp2k_init.c.

checked_box

GtkWidget* checked_box[2]

Definition at line 230 of file cp2k_init.c.

cp2k_combo

GtkWidget* cp2k_combo

Definition at line 228 of file cp2k_init.c.

cp2k_default_keywords

gchar* cp2k_default_keywords[11][11]

Initial value:

= {{"ENERGY", "ENERGY_FORCES", "GEOMETRY_OPTIMIZATION", "MOLECULAR_DYNAMICS",
             "VIBRATIONAL_ANALYSIS", "LINEAR_RESPONSE", "EHRENFEST_DYN", " ", " ", " ", " "},
            {"LOW", "MEDIUM", "HIGH", " ", " ", " ", " ", " ", " ", " ", " "},
            {"GPW", "GAPW", "GAPW_XC", " ", " ", " ", " ", " ", " ", " ", " "},
            {"ATOMIC", "CORE", "RANDOM", "RESTART", " ", " ", " ", " ", " ", " ", " "},
            {"BROYDEN", "CG", "DIIS", " ", " ", " ", " ", " ", " ", " ", " "},
            {"BLYP", "B3LYP", "BEEFVDW", "BP", "HCTH120", "LDA", "OLYP", "PADE", "PBE", "PBE0", "TPSS"},
            {"XYZ", "XY", "XZ", "YZ", "X", "Y", "Z", "NONE", " ", " ", " "},
            {" ", " ", " ", " ", " ", " ", " ", " ", " ", " ", " "},
            {"CUBIC", "HEXAGONAL", "ORTHORHOMBIC", "RHOMBOHEDRAL",
             "TETRAGONAL_AB", "TETRAGONAL_AC", "TETRAGONAL_BC", "MONOCLINIC", "TRICLINIC", "NONE", " "},
            {"ISOKIN", "LANGEVIN", "NPE_F", "NPE_I", "NPT_F", "NPT_I", "NVE", "NVT", "NVT_ADIABATIC", " ", " "},
            {"BFGS", "CG", " ", " ", " ", " ", " ", " ", " ", " ", " "}}

Definition at line 101 of file cp2k_init.c.

cp2k_default_num

int cp2k_default_num[12] = {7, 3, 3, 4, 3, 11, 8, 4, 10, 9, 4, 2}

Definition at line 99 of file cp2k_init.c.

cp2k_default_text

gchar* cp2k_default_text[11][11]

Initial value:

= {{i18n("Single Point Energy Calculation"),
             i18n("Single Point Energy and Forces Calculation"),
             i18n("Geometry Optimization"), i18n("Molecular Dynamics"),
             i18n("Vibrational Analysis"), i18n("Linear Response Calculation"), i18n("Ehrenfest Dynamics"), " ", " ", " ", " "},
            {i18n("Low"), i18n("Medium"), i18n("High"), " ", " ", " ", " ", " ", " ", " ", " "},
            {i18n("Gaussian and Plane Waves Method"),
             i18n("Gaussian and Augmented Plane Waves Method"),
             i18n("Gaussian and Augmented Plane Waves Method Only for XC"), " ", " ", " ", " ", " ", " ", " ", " "},
            {i18n("Generate an Atomic Density Using the Atomic Code"),
             i18n("Diagonalize the Core Hamiltonian"),
             i18n("Use Random Wave-function Coefficients"),
             i18n("Use the RESTART File"), " ", " ", " ", " ", " ", " ", " "},
            {i18n("Broyden Mixing Approximating the Inverse Hessian"),
             i18n("Conjugate Gradients"), i18n("Direct Inversion in the Iterative Subspace"), " ", " ", " ", " ", " ", " ", " ", " "},
            {"Becke + Lee-Yang-Parr", i18n("Becke Three-parameters Hybrid + LYP"), i18n("Bayesian Error Estimation + van der Walls"),
             "Becke + Perdew", "Hamprecht-Cohen-Tozer-Handy", i18n("Local Density Approximation"), "Handy-Cohen + LYP", "Padé",
             "Perdew + Burke-Ernzerhof", i18n("Parameter-free PBE"), "Tao-Perdew-Staroverov-Scuseria"},
            {i18n("3 Dimensional (XYZ)"), i18n("2 Dimensional (XY)"), i18n("2 Dimensional (XZ)"), i18n("2 Dimensional (YZ)"),
             i18n("1 Dimensional (X)"), i18n("1 Dimensional (Y)"), i18n("1 Dimensional (Z)"), i18n("Isolated System"), " ", " ", " "},
            {i18n("Box Parameters (a,b,c and α,β,γ)"), i18n("Lattice Vectors"), " ", " ", " ", " ", " ", " ", " ", " ", " "},
            {i18n("Cubic (a = b = c, α = β = γ = 90°)"), i18n("Hexagonal (a = b ≠ c, α = β = 90°, γ = 60°)"),
             i18n("Orthorhombic (a ≠ b ≠ c, α = β = γ = 90°)"), i18n("Rhombohedral (a = b = c, α = β = γ ≠ 90°)"),
             i18n("Tetragonal (a = b ≠ c, α = β = γ = 90°)"), i18n("Tetragonal (a = c ≠ b, α = β = γ = 90°)"), i18n("Tetragonal (a ≠ b = c, α = β = γ = 90°)"),
             i18n("Monoclinic (a ≠ b ≠ c ≠ a, α = γ = 90°, β ≠ 90°)"), i18n("Triclinic (a ≠ b ≠ c ≠ a, α ≠ β ≠ γ ≠ α ≠ 90°)"), i18n("No Cell Symmetry"), " "},
            {i18n("Constant kinetic energy"), i18n("Langevin dynamics (constant temperature)"), i18n("Constant pressure ensemble (no thermostat)"),
             i18n("Constant pressure ensemble using an isotropic cell (no thermostat)"), i18n("Constant temperature and pressure using a flexible cell"),
             i18n("Constant temperature and pressure using an isotropic cell"), i18n("Constant energy (µ-canonical)"), i18n("Constant temperature and volume (canonical)"),
             i18n("Adiabatic dynamics in constant temperature and volume ensemble (CAFES)"), " ", " "},
            {i18n("Diagonalization of a full Hessian matrix"), i18n("Conjugate gradients"), " ", " ", " ", " ", " ", " ", " ", " ", " "}}

Definition at line 117 of file cp2k_init.c.

cp2k_label

GtkWidget* cp2k_label

Definition at line 229 of file cp2k_init.c.

cp2k_opts_type

int cp2k_opts_type[4][NC2OP]

Initial value:

= {{ 2, 1, 2, 3, 4, 4, 4, 4, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},  
             { 1, 1, 1, 2, 2, 1, 1, 1, 1, 2, 2, 3, 1, 3, 3, 3, 3, 3, 3, 3},  
             { 2, 2, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},  
             { 2, -2, 1, 1, 1, 2, 1, 1, 1, 3, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}}

Definition at line 215 of file cp2k_init.c.

cp2k_spec_box

GtkWidget* cp2k_spec_box[2]

Definition at line 234 of file cp2k_init.c.

cp2k_spec_combo

GtkWidget* cp2k_spec_combo

Definition at line 235 of file cp2k_init.c.

cp2k_thermo_box

GtkWidget* cp2k_thermo_box

Definition at line 237 of file cp2k_init.c.

cp2k_unit

gchar* cp2k_unit[6] ={"s", "Ry", "fs", "K", "a.u.", i18n("steps")}

Definition at line 97 of file cp2k_init.c.

cp2k_vdw_box

GtkWidget* cp2k_vdw_box[2]

Definition at line 233 of file cp2k_init.c.

cp2k_vdw_keywords

gchar* cp2k_vdw_keywords[2][3] = {{"DRSLL", "LMKLL", "RVV10"}, {"DFTD2", "DFTD3", "DFTD3(BJ)"}}

Definition at line 115 of file cp2k_init.c.

cp2k_vdw_text

gchar* cp2k_vdw_text[2][3]

Initial value:

= {{i18n("Dion-Rydberg-Schroeder-Langreth-Lundqvist non-local van der Waals density functional"),
           i18n("Lee-Murray-Kong-Lundqvist-Langreth non-local van der Waals density functional"),
           i18n("Revised Vydrov-van Voorhis non-local van der Waals density functional")},
          {i18n("Grimme D2 method"), i18n("Grimme D3 method (zero damping)"), i18n("Grimme D3 method (Becke-Johnson damping)")}}

Definition at line 147 of file cp2k_init.c.

cpelemts

gchar* cpelemts[7]

Initial value:

= {i18n("The CP2K input structure"),
       i18n("provides the general control parameters for the calculation to be performed"),
       i18n("describes how the interatomic forces will be evaluated"),
       i18n("describes the model: symmetry, periodicity and atomic species, pseudo-potentials and coordinates"),
       i18n("describes the displacement of the atoms for molecular dynamics and geometry optimization"),
       i18n("To describe the thermostat(s) for molecular dynamics"),
       i18n("To describe the parameters required for restart")}

Definition at line 194 of file cp2k_init.c.

cpsect

gchar* cpsect[4]

Initial value:

= {"GLOBAL",
       "FORCE_EVAL",
       "SUBSYS",
       "MOTION"}

Definition at line 202 of file cp2k_init.c.

default_cp2k_extra

double default_cp2k_extra[3][4] = {{0.0, 0.0, 0.0, 0.0}, {0.0, 0.0, 0.0, 0.0}, {-1.0, -1.0, 1.0, 0.0}}

Definition at line 95 of file cp2k_init.c.

default_cp2k_options

double default_cp2k_options[41]

Initial value:

= {0.0, 86400.0, 1.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 300.0,
       4.0, 0.0, 0.0, 50.0, 0.000001, 20.0, 0.00001, 2.0, 0.0, 0.0,
       0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0,
       0.0, 7.0, 10000.0, 2.5, 300.0, 1.0, 10000.0, 0.0001, 10.0, 0.0,
       0.0}

Definition at line 88 of file cp2k_init.c.

default_vdw_cut

double default_vdw_cut[2] = {-2.00000000E+000, 1.05835442E+001}

Definition at line 94 of file cp2k_init.c.

filebut

GtkWidget* filebut[2]

Definition at line 226 of file cp2k_init.c.

fileinf

GtkWidget* fileinf[2]

Definition at line 227 of file cp2k_init.c.

global_opts

gchar* global_opts[40]

Definition at line 153 of file cp2k_init.c.

idunit

int idunit

Definition at line 220 of file cp2k_init.c.

k_thermo

char* k_thermo[CP2NTHERM][4]

Initial value:

= {{"TIMECON_LANGEVIN", "TIMECON_NH", "MASS", "CHI"},
                  {"TIMECON", " ", " ", " "},
                  {" ", " ", " ", " "},
                  {"LENGTH", "MTS", "TIMECON", "YOSHIDA"}}

Definition at line 207 of file cp2k_init.c.

motion_box

GtkWidget* motion_box[2]

Definition at line 232 of file cp2k_init.c.

motionb

int motionb

Definition at line 223 of file cp2k_init.c.

option_box

GtkWidget* option_box[4]

Definition at line 231 of file cp2k_init.c.

optionb

int optionb

Definition at line 222 of file cp2k_init.c.

print_box

GtkWidget* print_box

Definition at line 224 of file cp2k_init.c.

spec_data_combo

GtkWidget* spec_data_combo[2]

Definition at line 236 of file cp2k_init.c.

tmp_cp2k

cp2k* tmp_cp2k

Definition at line 86 of file cp2k_init.c.

var_by_cp2sections

int var_by_cp2sections[4] = {8, 20, 3, 10}

Definition at line 152 of file cp2k_init.c.

vfbox

GtkWidget* vfbox[2]

Definition at line 225 of file cp2k_init.c.