Functions to initialize the QM / QM-MM input file creation assistant. More...

#include "global.h"
#include "callbacks.h"
#include "interface.h"
#include "project.h"
#include "glwindow.h"
#include "glview.h"
#include "calc.h"
#include "cpmd.h"
#include "cp2k.h"

Include dependency graph for cpmd_init.c:

Go to the source code of this file.

Functions
void	print_cp2k (int f, GtkTextBuffer *buffer)
	print the CP2K input file section

void	add_cp2k_pages ()
	add pages to the CP2 assistant

ColRGBA	init_color (int id, int numid)
	initialize color based id number over total number of elements

GtkWidget *	thermo_box ()
	create the thermostat configuration widgets

void	field_unselect_all ()
	unselect all atoms

void	print_the_section (int s, int p, GtkTextBuffer *buffer)
	print CPMD input section

void	init_thermos ()

gboolean	are_all_atoms_thermostated ()
	are all atom(s) in the model thermostated ?

void	create_selection_combo (int id, int num, int type, GCallback handler)
	create thermostat selection combo box

G_MODULE_EXPORT void	atom_button (GtkButton *but, gpointer data)

GtkWidget *	restart_box ()
	prepare the CPMD input preparation assistant restart widgets

void	restore_ogl_selection (glwin *view)
	restore a saved atom selection

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	print_all_sections (GtkTextBuffer *buf)
	print all sections of the CPMD input file

G_MODULE_EXPORT void	update_cpmd_parameter (GtkEntry *res, gpointer data)
	update CPMD QM option value entry callback

G_MODULE_EXPORT void	update_cpmd_check (GtkToggleButton *but, gpointer data)
	update CPMD QM option toggle callback GTK3

G_MODULE_EXPORT void	changed_opt_box (GtkComboBox *box, gpointer data)
	change CPMD QM option

GtkWidget *	prepare_qm_option_box (int s)
	CPM input file creation prepare section general options widgets.

G_MODULE_EXPORT void	update_calc_parameter (GtkEntry *res, gpointer data)
	update CPMD calculation option value entry callback

G_MODULE_EXPORT void	changed_calc_opt_box (GtkComboBox *box, gpointer data)
	change CPMD calculation option

G_MODULE_EXPORT void	update_calc_check (GtkToggleButton *but, gpointer data)
	update CPMD calculation option toggle callback GTK3

GtkWidget *	calc_qm_option_box (int c)
	CPMD input assistant prepare the calculation option widgets.

G_MODULE_EXPORT void	changed_calc_box (GtkComboBox *box, gpointer data)
	change CPMD calculation type

G_MODULE_EXPORT void	changed_info (GtkTextBuffer *textbuf, gpointer data)
	update CPMD input file preview

GtkWidget *	info_box ()
	create CPMD input file information widgets

GtkWidget *	section_box (int s)
	create CPMD section box

GtkWidget *	qm_preview_box (int c, int s, int l)
	prepare preview section widgets

gchar *	section_name (int p)
	get CPMD input creation section name

GtkWidget *	vbox_cpmd (int s)
	create CPMD input creation section widgets

gchar *	page_name (int p)
	get CPMD input creation assistant page name

void	add_cpmd_pages ()
	add pages to the CPMD input file creation assistant

void	proj_unselect_all_atoms ()
	unselect all atom(s) in the target project of the assistant

G_MODULE_EXPORT void	on_qm_assistant_cancel (GtkAssistant *assistant, gpointer data)
	cancel QM / QM-MM input file creation

G_MODULE_EXPORT gboolean	on_qm_assistant_cancel_event (GtkWidget assistant, GdkEvent event, gpointer data)
	QM / QM-MM input file creation cancel event GTK3.

G_MODULE_EXPORT void	on_qm_assistant_close (GtkAssistant *assistant, gpointer data)
	close QM / QM-MM input creation assistant

G_MODULE_EXPORT gint	on_qm_assistant_go_forward (gint current_page, gpointer data)
	QM / QM-MM assistant go to the next page.

G_MODULE_EXPORT void	on_qm_assistant_prepare (GtkAssistant assistant, GtkWidget page, gpointer data)
	prepare QM / QM-MM assistant pages before display

gboolean	go_for_it (int i, int j, gboolean print[2])
	add tab to the QM / QM-MM file preview window notebook

G_MODULE_EXPORT void	show_qm_file_preview (GtkButton *but, gpointer data)
	show QM / QM-MM input file preview

G_MODULE_EXPORT void	run_saving_qm (GtkDialog *info, gint response_id, gpointer data)
	apply QM / QM-MM assistant and create input file(s) - running the dialog GTK3

G_MODULE_EXPORT void	on_qm_assistant_apply (GtkAssistant *assistant, gpointer data)
	apply QM / QM-MM assistant and create input file(s) - creating the dialog

void	create_qm_input_file (int c, int p, int s)
	initialize an ab-initio MD input file creation assistant

Variables
GtkWidget *	electron_box

gchar *	co_type [2] = {"CPMD", "CP2K"}

cpmd *	tmp_cpmd

gchar *	cpmd_elements [MAXDATAQM]

gchar *	cdescr [MAXDATAQM]

double	default_cpmd_options [17] = {400.0, 0.0, 0.0, 4.0, 0.000001, 0.0, 0.0, 0.0, 0.0, 0.0, 70.0, 0.0, -1.0, 0.0, 0.0, 1.0, 1.0}

gchar *	default_opts [MAXDATAQM-1][NSECOP]

int	default_opts_type [MAXDATAQM-1][NSECOP]

int	defaut_num [9] ={NDFT, 2, NSYM, 2, 2, 3, -1, 3, 3}

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] ={2, 2, 3, 3, 3}

gchar *	calc_box_name [NCACOMBO][3]

gchar *	calc_box_keys [NCACOMBO][3]

gchar *	rest_kw [2] = {"RANDOM", "ATOMS"}

gchar *	rest_opts [3] = {"Random", "Atomic pseudo wavefunctions", "Use a RESTART.* file"}

gchar *	nosetype [3] = {"Gobal", "Local", "Molecule"}

gchar *	nosekey [2] = {" ", "LOCAL"}

gchar *	thermo_name [2][5]

int	num_thermo [2] = {3, 5}

int	type_thermo [2] = {2, 2}

gchar *	termoke [2] = {"TEMPCONTROL", "NOSE"}

GtkWidget *	qm_preview_but

GtkWidget *	calc_combo

gboolean	qm_assist_init

int	qm_saved_label_format [2]

GtkWidget *	calc_label

GtkWidget *	latbox

GtkWidget *	but_at [2]

GtkWidget *	spatbox

GtkWidget *	ppbox [2]

GtkWidget *	calc_box [NCPMDCALC]

GtkWidget *	qm_option_box [MAXDATAQM-1]

gboolean	is_cpmd

Detailed Description

Functions to initialize the QM / QM-MM input file creation 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 cpmd_init.c.

Function Documentation

◆ add_cp2k_pages()

void add_cp2k_pages ( )

extern

add pages to the CP2 assistant

Definition at line 1182 of file cp2k_init.c.

◆ add_cpmd_pages()

void add_cpmd_pages ( )

add pages to the CPMD input file creation assistant

Definition at line 985 of file cpmd_init.c.

◆ are_all_atoms_thermostated()

gboolean are_all_atoms_thermostated ( )

extern

are all atom(s) in the model thermostated ?

Definition at line 198 of file cpmd_nose.c.

◆ atom_button()

G_MODULE_EXPORT void atom_button	(	GtkButton *	but,
		gpointer	data )

extern

◆ calc_qm_option_box()

GtkWidget * calc_qm_option_box ( int c )

CPMD input assistant prepare the calculation option widgets.

Parameters

c	the calculation id

Definition at line 655 of file cpmd_init.c.

◆ changed_calc_box()

G_MODULE_EXPORT void changed_calc_box	(	GtkComboBox *	box,
		gpointer	data )

change CPMD calculation type

Parameters

box	the GtkComboBox sending the signal
data	the associated data pointer

Definition at line 741 of file cpmd_init.c.

◆ changed_calc_opt_box()

G_MODULE_EXPORT void changed_calc_opt_box	(	GtkComboBox *	box,
		gpointer	data )

change CPMD calculation option

Parameters

box	the GtkComboBox sending the signal
data	the associated data pointer

Definition at line 609 of file cpmd_init.c.

◆ changed_info()

G_MODULE_EXPORT void changed_info	(	GtkTextBuffer *	textbuf,
		gpointer	data )

update CPMD input file preview

Parameters

textbuf	the GtkTextBuffer to print into
data	the associated data pointer

Definition at line 772 of file cpmd_init.c.

◆ changed_opt_box()

G_MODULE_EXPORT void changed_opt_box	(	GtkComboBox *	box,
		gpointer	data )

change CPMD QM option

Parameters

box	the GtkComboBox sending the signal
data	the associated data pointer

Definition at line 370 of file cpmd_init.c.

◆ cpmd_box()

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

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.

◆ create_qm_input_file()

void create_qm_input_file	(	int	c,
		int	p,
		int	s )

initialize an ab-initio MD input file creation assistant

Parameters

c	0 = CPMD, 1 = CP2K
p	the target project
s	0 = ab-initio, 1 = QM-MM

Definition at line 1556 of file cpmd_init.c.

◆ create_selection_combo()

void create_selection_combo	(	int	id,
		int	num,
		int	type,
		GCallback	handler )

extern

create thermostat selection combo box

Parameters

id	0 = ionic, 1 = fictitious electronic
num	the number of thermostat
type	the type of thermostat
handler	the associated callback

Definition at line 1499 of file cpmd_nose.c.

◆ field_unselect_all()

void field_unselect_all ( )

extern

unselect all atoms

Definition at line 130 of file dlp_viz.c.

◆ go_for_it()

gboolean go_for_it	(	int	i,
		int	j,
		gboolean	print[2] )

add tab to the QM / QM-MM file preview window notebook

Parameters

i	tab id
j	last tab id
print	basis and pseudopotential printing status

Definition at line 1205 of file cpmd_init.c.

◆ info_box()

GtkWidget * info_box ( )

create CPMD input file information widgets

Definition at line 788 of file cpmd_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_thermos()

void init_thermos ( )

extern

◆ on_qm_assistant_apply()

G_MODULE_EXPORT void on_qm_assistant_apply	(	GtkAssistant *	assistant,
		gpointer	data )

apply QM / QM-MM assistant and create input file(s) - creating the dialog

Parameters

assistant	the GtkAssistant sending the signal
data	the associated data pointer

Definition at line 1501 of file cpmd_init.c.

◆ on_qm_assistant_cancel()

G_MODULE_EXPORT void on_qm_assistant_cancel	(	GtkAssistant *	assistant,
		gpointer	data )

cancel QM / QM-MM input file creation

Parameters

assistant	the GtkAssistant sending the signal
data	the associated data pointer

Definition at line 1047 of file cpmd_init.c.

◆ on_qm_assistant_cancel_event()

G_MODULE_EXPORT gboolean on_qm_assistant_cancel_event	(	GtkWidget *	assistant,
		GdkEvent *	event,
		gpointer	data )

QM / QM-MM input file creation cancel event GTK3.

Parameters

assistant	the GtkWidget sending the signal
event
data	the associated data pointer

Definition at line 1075 of file cpmd_init.c.

◆ on_qm_assistant_close()

G_MODULE_EXPORT void on_qm_assistant_close	(	GtkAssistant *	assistant,
		gpointer	data )

close QM / QM-MM input creation assistant

Parameters

assistant	the GtkAssistant sending the signal
data	the associated data pointer

Definition at line 1090 of file cpmd_init.c.

◆ on_qm_assistant_go_forward()

G_MODULE_EXPORT gint on_qm_assistant_go_forward	(	gint	current_page,
		gpointer	data )

QM / QM-MM assistant go to the next page.

Parameters

current_page	the current assistant page
data	the associated data pointer

Definition at line 1110 of file cpmd_init.c.

◆ on_qm_assistant_prepare()

G_MODULE_EXPORT void on_qm_assistant_prepare	(	GtkAssistant *	assistant,
		GtkWidget *	page,
		gpointer	data )

prepare QM / QM-MM assistant pages before display

Parameters

assistant	the GtkAssistant sending the signal
page	the current page
data	the associated data pointer

Definition at line 1181 of file cpmd_init.c.

◆ page_name()

gchar * page_name ( int p )

get CPMD input creation assistant page name

Parameters

p	the page id

Definition at line 953 of file cpmd_init.c.

◆ prepare_qm_option_box()

GtkWidget * prepare_qm_option_box ( int s )

CPM input file creation prepare section general options widgets.

Parameters

s	the section id

Definition at line 425 of file cpmd_init.c.

◆ print_all_sections()

void print_all_sections ( GtkTextBuffer * buf )

print all sections of the CPMD input file

Parameters

buf	the GtkTextBuffer to print into

Definition at line 263 of file cpmd_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 1053 of file cp2k_print.c.

◆ print_the_section()

void print_the_section	(	int	s,
		int	p,
		GtkTextBuffer *	buffer )

extern

print CPMD input section

Parameters

s	the section id
p	0 = section preview, 1 = complete input file
buffer	the GtkTextBuffer to print into

Definition at line 695 of file cpmd_print.c.

◆ proj_unselect_all_atoms()

void proj_unselect_all_atoms ( )

unselect all atom(s) in the target project of the assistant

Definition at line 1024 of file cpmd_init.c.

◆ qm_preview_box()

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

prepare preview section widgets

Parameters

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

Definition at line 881 of file cpmd_init.c.

◆ restart_box()

GtkWidget * restart_box ( )

extern

prepare the CPMD input preparation assistant restart widgets

Definition at line 131 of file cpmd_restart.c.

◆ restore_ogl_selection()

void restore_ogl_selection ( glwin * view )

extern

restore a saved atom selection

Parameters

view	the glwin to restore the selection to

Definition at line 218 of file calc.c.

◆ run_saving_qm()

G_MODULE_EXPORT void run_saving_qm	(	GtkDialog *	info,
		gint	response_id,
		gpointer	data )

apply QM / QM-MM assistant and create input file(s) - running the dialog GTK3

Parameters

info	the GtkDialog sending the signal
response_id	the response id
data	the associated data pointer

Definition at line 1343 of file cpmd_init.c.

◆ section_box()

GtkWidget * section_box ( int s )

create CPMD section box

Parameters

s	the section id

Definition at line 809 of file cpmd_init.c.

◆ section_name()

gchar * section_name ( int p )

get CPMD input creation section name

Parameters

p	the section id

Definition at line 907 of file cpmd_init.c.

◆ show_qm_file_preview()

G_MODULE_EXPORT void show_qm_file_preview	(	GtkButton *	but,
		gpointer	data )

show QM / QM-MM input file preview

Parameters

but	the GtkButton sending the signal
data	the associated data pointer

Definition at line 1222 of file cpmd_init.c.

◆ thermo_box()

GtkWidget * thermo_box ( )

extern

create the thermostat configuration widgets

Definition at line 1884 of file cpmd_nose.c.

◆ update_calc_check()

G_MODULE_EXPORT void update_calc_check	(	GtkToggleButton *	but,
		gpointer	data )

update CPMD calculation option toggle callback GTK3

Parameters

but	the GtkToggleButton sending the signal
data	the associated data pointer

Definition at line 640 of file cpmd_init.c.

◆ update_calc_parameter()

G_MODULE_EXPORT void update_calc_parameter	(	GtkEntry *	res,
		gpointer	data )

update CPMD calculation option value entry callback

Parameters

res	the GtkEntry sending the signal
data	the associated data pointer

Definition at line 574 of file cpmd_init.c.

◆ update_cpmd_check()

G_MODULE_EXPORT void update_cpmd_check	(	GtkToggleButton *	but,
		gpointer	data )

update CPMD QM option toggle callback GTK3

Parameters

but	the GtkToggleButton sending the signal
data	the associated data pointer

Definition at line 349 of file cpmd_init.c.

◆ update_cpmd_parameter()

G_MODULE_EXPORT void update_cpmd_parameter	(	GtkEntry *	res,
		gpointer	data )

update CPMD QM option value entry callback

Parameters

res	the GtkEntry sending the signal
data	the associated data pointer

Definition at line 312 of file cpmd_init.c.

◆ vbox_cpmd()

GtkWidget * vbox_cpmd ( int s )

create CPMD input creation section widgets

Parameters

s	the section id

Definition at line 930 of file cpmd_init.c.

Variable Documentation

◆ but_at

GtkWidget* but_at[2]

Definition at line 230 of file cpmd_init.c.

◆ calc_box

GtkWidget* calc_box[NCPMDCALC]

Definition at line 233 of file cpmd_init.c.

◆ calc_box_keys

gchar* calc_box_keys[NCACOMBO][3]

Initial value:

= {{"PCG", "ODIIS", " "},
                                      {"BFGS", "GDIIS", " "},
                                      {" ", "PARRINELLO-RAHMAN", "PARRINELLO-RAHMAN NPT"},
                                      {" ", "PARRINELLO-RAHMAN", "PARRINELLO-RAHMAN NPT"},
                                      {"FD", "LR", "IN"}}

Definition at line 208 of file cpmd_init.c.

◆ calc_box_name

gchar* calc_box_name[NCACOMBO][3]

Initial value:

= {{"Preconditioned Gradient", "Direct Inversion of Iterative Subspace", " "},
                                      {"Quasi-Newton method", "Direct Inversion of Iterative Subspace", " "},
                                      {"None", "Parrinello-Rahman", "Parrinello-Rahman + NPT"},
                                      {"None", "Parrinello-Rahman", "Parrinello-Rahman + NPT"},
                                      {"Finite differences of first derivatives", "Linear response of ionic displacement", "Precalculated Hessian"}}

Definition at line 202 of file cpmd_init.c.

◆ calc_box_num

int calc_box_num[NCACOMBO] ={2, 2, 3, 3, 3}

Definition at line 200 of file cpmd_init.c.

◆ calc_combo

GtkWidget* calc_combo

Definition at line 225 of file cpmd_init.c.

◆ calc_ds

gchar* calc_ds[NCPMDCALC]

Initial value:

= {"Wavefunction optimization",
                             "Geometry optimization",
                             "CPMD Molecular Dynamics",
                             "Born-Oppenheimer Molecular Dynamics",
                             "Kohn-Sham eigen values",
                             "Vibrational analysis",
                             "Calculation of physical properties"}

Definition at line 192 of file cpmd_init.c.

◆ calc_kw

gchar* calc_kw[NCPMDCALC]

Initial value:

= {"OPTIMIZE WAVEFUNCTION",
                             "OPTIMIZE GEOMETRY",
                             "MOLECULAR DYNAMICS",
                             "MOLECULAR DYNAMICS BO",
                             "KOHN-SHAM ENERGIES",
                             "VIBRATIONAL ANALYSIS",
                             "PROPERTIES"}

Definition at line 184 of file cpmd_init.c.

◆ calc_label

GtkWidget* calc_label

Definition at line 228 of file cpmd_init.c.

◆ calc_opts

gchar* calc_opts[NCPMDCALC][NOPTPC]

Initial value:

={{"Convergence criteria<sup>*</sup>:", "Optimizer:", "Max steps:", "Integration step:", " ", " ", " "},
                                      {"Convergence criteria<sup>*</sup>:", "Optimizer:", "Max steps:", "Integration step:", " ", " ", " "},
                                      {"Max MD steps: ", "Time step:", "Barostat:", "Ions", "Factor:", "Fictitious electrons", "Factor:"},
                                      {"Max MD steps: ", "Time step:", "Barostat:", "Ions", "Factor:", " ", " "},
                                      {"Number of unoccupied states:", "3D visualization<sup>*</sup>", "Number of objects<sup>**</sup>:", " ", " ", " ", " "},
                                      {"Property to compute:", " ", " ", " ", " ", " ", " "}}

Definition at line 169 of file cpmd_init.c.

◆ cdescr

gchar* cdescr[MAXDATAQM]

Initial value:

= {"provides an informal description of the system and the calculation to be performed",
                             "provides the general control parameters for the calculation to be performed",
                             "provides the exchange and correlation functional (DFT) parameters",
                             "describes the implementation of the van der Waals interactions",
                             "provides details about the physical properties to be calculated",
                             "describes the symmetry and periodicity of the system",
                             "describes the atomic species, pseudo-potentials and coordinates"}

Definition at line 113 of file cpmd_init.c.

◆ co_type

gchar* co_type[2] = {"CPMD", "CP2K"}

Definition at line 101 of file cpmd_init.c.

◆ cpmd_elements

gchar* cpmd_elements[MAXDATAQM]

Initial value:

Definition at line 105 of file cpmd_init.c.

◆ default_calc_options

double default_calc_options[24]

Initial value:

= {0.00001, 0.0, 10000.0, 3.0,
                                   0.0005, 0.0, 10000.0, 3.0,
                                   10000.0, 5.0, 0.0, 0.0, 0.9, 0.0, 0.9,
                                   10000.0, 5.0, 0.0, 0.0, 0.9,
                                   50.0, 0.0, 0.0, 0.0}

Definition at line 163 of file cpmd_init.c.

◆ default_cpmd_options

double default_cpmd_options[17] = {400.0, 0.0, 0.0, 4.0, 0.000001, 0.0, 0.0, 0.0, 0.0, 0.0, 70.0, 0.0, -1.0, 0.0, 0.0, 1.0, 1.0}

Definition at line 121 of file cpmd_init.c.

◆ default_keywords

gchar* default_keywords[9][NDFT]

Initial value:

= {{"SONLY", "LDA", "BONLY", "BP", "BLYP", "XLYP", "PW91", "PBE", "PBES", "REVPBE", "HCTH", "OPTX", "OLYP", "TPSS", "PBE0", "B1LYP", "B3LYP", "X3LYP", "HSE06"},
                                     {" ", " VECTORS", " ", " ", " ", " ", " ", " ", " ", " ", " ", " ", " ", " ", " ", " ", " ", " ", " "},
                                     {" ", " ", " ", " ", " ", " ", " ", " ", " ", " ", " ", " ", " ", " ", " ", " ", " ", " ", " "},
                                     {" ", " ABSOLUTE", " ", " ", " ", " ", " ", " ", " ", " ", " ", " ", " ", " ", " ", " ", " ", " ", " "},
                                     {" ", " DEGREE", " ", " ", " ", " ", " ", " ", " ", " ", " ", " ", " ", " ", " ", " ", " ", " ", " "},
                                     {"ALL", "ATOMS", "COORDINATES", " ", " ", " ", " ", " ", " ", " ", " ", " ", " ", " ", " ", " ", " ", " ", " "},
                                     {" ", " ", " ", " ", " ", " ", " ", " ", " ", " ", " ", " ", " ", " ", " ", " ", " ", " ", " "},
                                     {"S", "P", "D", " ", " ", " ", " ", " ", " ", " ", " ", " ", " ", " ", " ", " ", " ", " ", " "},
                                     {"S", "P", "D", " ", " ", " ", " ", " ", " ", " ", " ", " ", " ", " ", " ", " ", " ", " ", " "}}

Definition at line 140 of file cpmd_init.c.

◆ default_opts

gchar* default_opts[MAXDATAQM-1][NSECOP]

Initial value:

= {{"Fictitious electronic mass:", "Local Spin Density", "Van der Walls interactions", " ", " ", " "},
                                            {"DFT functional:", "Density cutoff<sup>*</sup>:", " ", " ", " ", " "},
                                            {" ", " ", " ", " ", " ", " "},
                                            {" ", " ", " ", " ", " ", " "},
                                            {"Use Angströms (default a.u.)", "Lattice:", "Symmetry:", "Parameters:", "Angles:", "Cutoff for the plane wave basis:"},
                                            {"Use constraints", "Fix:", "Use dummy atoms:", "Atom type:", "Maximum angular momentum <i>l</i>:", "Local angular momentum <i>l</i>:"}}

Definition at line 123 of file cpmd_init.c.

◆ default_opts_type

int default_opts_type[MAXDATAQM-1][NSECOP]

Initial value:

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

Definition at line 131 of file cpmd_init.c.

◆ default_text

gchar* default_text[9][NDFT]

Initial value:

= {{"Slater exchange only", "Local Density Approximation","Becke 88", "Becke + Perdew", "Becke + Lee-Yang-Parr", "Extended B88+PW91+LYP88", "Perdew + Wang 91",
                                  "Perdew + Burke-Ernzerhof", "PBE revised for solids", "Revised - PBE", "Hamprecht-Cohen-Tozer-Handy", "Optimized Becke 88", "Handy-Cohen + LYP",
                                  "Tao-Perdew-Staroverov-Scuseria", "Parameter-free PBE", "Becke one-parameter hybrid + LYP", "Becke three-parameters hybrid + LYP", "Extend hybrid + LYP",  "Heyd-Scuseria-Ernzerhof 06"},
                                 {"Box parameters (a,b,c and α,β,γ)", "Lattice vectors", " ", " ", " ", " ", " ", " ", " ", " ", " ", " ", " ", " ", " ", " ", " ", " ", " "},
                                 {"Isolated", "Cubic", "Face centered cubic (FCC)", "Body centered cubic (BCC)", "Hexagonal", "Trigonal",
                                  "Tetragonal", "Body centered tetragonal (BCT)", "Orthorombic", "Monoclinic", "Triclinic",  " ", " ", " ", " ", " ", " ", " ", " "},
                                 {"Default (a, b/a, c/a)", "Absolute (a, b, c)", " ", " ", " ", " ", " ", " ", " ", " ", " ", " ", " ", " ", " ", " ", " ", " ", " "},
                                 {"Default (cos α, cos β, cos γ)", "Degrees (α, β, γ)", " ", " ", " ", " ", " ", " ", " ", " ", " ", " ", " ", " ", " ", " ", " ", " ", " "},
                                 {"All atoms", "Some atoms", "Some coordinates", " ", " ", " ", " ", " ", " ", " ", " ", " ", " ", " ", " ", " ", " ", " ", " "},
                                 {" ", " ", " ", " ", " ", " ", " ", " ", " ", " ", " ", " ", " ", " ", " ", " ", " ", " ", " "},
                                 {"s", "p", "d", " ", " ", " ", " ", " ", " ", " ", " ", " ", " ", " ", " ", " ", " ", " ", " "},
                                 {"s", "p", "d", " ", " ", " ", " ", " ", " ", " ", " ", " ", " ", " ", " ", " ", " ", " ", " "}}

Definition at line 150 of file cpmd_init.c.

◆ default_type

int default_type[NCPMDCALC][NOPTPC]

Initial value:

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

Definition at line 176 of file cpmd_init.c.

◆ defaut_num

int defaut_num[9] ={NDFT, 2, NSYM, 2, 2, 3, -1, 3, 3}

Definition at line 138 of file cpmd_init.c.

◆ electron_box

GtkWidget* electron_box

extern

Definition at line 139 of file cpmd_nose.c.

◆ is_cpmd

gboolean is_cpmd

Definition at line 235 of file cpmd_init.c.

◆ latbox

GtkWidget* latbox

Definition at line 229 of file cpmd_init.c.

◆ nosekey

gchar* nosekey[2] = {" ", "LOCAL"}

Definition at line 217 of file cpmd_init.c.

◆ nosetype

gchar* nosetype[3] = {"Gobal", "Local", "Molecule"}

Definition at line 216 of file cpmd_init.c.

◆ num_thermo

int num_thermo[2] = {3, 5}

Definition at line 220 of file cpmd_init.c.

◆ ppbox

GtkWidget* ppbox[2]

Definition at line 232 of file cpmd_init.c.

◆ qm_assist_init

gboolean qm_assist_init

Definition at line 226 of file cpmd_init.c.

◆ qm_option_box

GtkWidget* qm_option_box[MAXDATAQM-1]

Definition at line 234 of file cpmd_init.c.

◆ qm_preview_but

GtkWidget* qm_preview_but

Definition at line 224 of file cpmd_init.c.

◆ qm_saved_label_format

int qm_saved_label_format[2]

Definition at line 227 of file cpmd_init.c.

◆ rest_kw

gchar* rest_kw[2] = {"RANDOM", "ATOMS"}

Definition at line 214 of file cpmd_init.c.

◆ rest_opts

gchar* rest_opts[3] = {"Random", "Atomic pseudo wavefunctions", "Use a RESTART.* file"}

Definition at line 215 of file cpmd_init.c.

◆ spatbox

GtkWidget* spatbox

Definition at line 231 of file cpmd_init.c.

◆ termoke

gchar* termoke[2] = {"TEMPCONTROL", "NOSE"}

Definition at line 222 of file cpmd_init.c.

◆ thermo_name

gchar* thermo_name[2][5]

Initial value:

= {{"None", "Controlled", "Nosé-Hoover chains", " ", " "},

{"None", "Adaptive Langevin", "Canonical sampling through velocity rescaling", "GLE", "Nosé-Hoover chains"}}

Definition at line 218 of file cpmd_init.c.

◆ tmp_cpmd

cpmd* tmp_cpmd

Definition at line 103 of file cpmd_init.c.

◆ type_thermo

int type_thermo[2] = {2, 2}

Definition at line 221 of file cpmd_init.c.

Functions

Variables

Detailed Description

Function Documentation

◆ add_cp2k_pages()

◆ add_cpmd_pages()

◆ are_all_atoms_thermostated()

◆ atom_button()

◆ calc_qm_option_box()

◆ changed_calc_box()

◆ changed_calc_opt_box()

◆ changed_info()

◆ changed_opt_box()

◆ cpmd_box()

◆ create_qm_input_file()

◆ create_selection_combo()

◆ field_unselect_all()

◆ go_for_it()

◆ info_box()

◆ init_color()

◆ init_thermos()

◆ on_qm_assistant_apply()

◆ on_qm_assistant_cancel()

◆ on_qm_assistant_cancel_event()

◆ on_qm_assistant_close()

◆ on_qm_assistant_go_forward()

◆ on_qm_assistant_prepare()

◆ page_name()

◆ prepare_qm_option_box()

◆ print_all_sections()

◆ print_cp2k()

◆ print_the_section()

◆ proj_unselect_all_atoms()

◆ qm_preview_box()

◆ restart_box()

◆ restore_ogl_selection()

◆ run_saving_qm()

◆ section_box()

◆ section_name()

◆ show_qm_file_preview()

◆ thermo_box()

◆ update_calc_check()

◆ update_calc_parameter()

◆ update_cpmd_check()

◆ update_cpmd_parameter()

◆ vbox_cpmd()

Variable Documentation

◆ but_at

◆ calc_box

◆ calc_box_keys

◆ calc_box_name

◆ calc_box_num

◆ calc_combo

◆ calc_ds

◆ calc_kw

◆ calc_label

◆ calc_opts

◆ cdescr

◆ co_type

◆ cpmd_elements

◆ default_calc_options

◆ default_cpmd_options

◆ default_keywords

◆ default_opts

◆ default_opts_type

◆ default_text

◆ default_type

◆ defaut_num

◆ electron_box

◆ is_cpmd

◆ latbox

◆ nosekey

◆ nosetype

◆ num_thermo

◆ ppbox

◆ qm_assist_init

◆ qm_option_box

◆ qm_preview_but

◆ qm_saved_label_format

◆ rest_kw