Functions to print the CP2K input file(s) More...

#include "global.h"
#include "interface.h"
#include "calc.h"
#include "cp2k.h"

Include dependency graph for cp2k_print.c:

Functions
void	print_cp2k_var (gchar var, GtkTextBuffer buffer)
	print a CP2K variable name

void	print_var_section (int num, gchar *section, GtkTextBuffer buffer)
	print CP2K input file variable section

gchar *	cp2kbool (double opt)
	print CP2K boolean

void	print_thermostat_cp2k (int n_thermo, GtkTextBuffer *buffer)
	print CP2K thermostat(s) information

void	print_motion_cp2k (int m, GtkTextBuffer *buffer)
	print the CP2K input MOTION section

void	print_coord_cp2k (GtkTextBuffer *buffer)
	print atomic coordinates in CP2K input format

void	print_subsys_cp2k (GtkTextBuffer *buffer)
	print the CP2K input SUBSYS section

void	print_variables_cp2k (GtkTextBuffer *buffer)
	print the list of the CP2K input variables

void	print_global_cp2k (GtkTextBuffer *buffer)
	print the CP2K input file GLOBAL section

void	print_cp2k_print (gchar spaces, gchar info, int i, int j, GtkTextBuffer *buffer)
	print CP2K input file PRINT section content

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

Variables
gchar *	globopts [49]

gchar *	cp2kglobal [9]

gchar *	cp2krestart [7]

gchar *	cp2kfev [8][17]

gchar *	qs_extrapo [2]

gchar *	scf_wrestart [3][3]

gchar *	cp2kincludes [3] = {"forces.inc", "system.inc", "motion.inc"}

gchar *	thermostatr [4]

gchar *	cp2k_thermo [4] = {"AD_LANGEVIN", "CSVR", "GLE", "NOSE"}

gchar *	thermo_region [3] = {"GLOBAL", "DEFINED", "MOLECULE"}

gchar *	define_region [4]

gchar *	thermo_type [4][5]

gchar *	cp2kmotion [4][15]

gchar *	cp2ksyst [3][3]

gchar *	cp2klat [2][19]

gchar *	cp2kspin [2]

gchar *	cp2ksroks [3]

gchar *	cp2kroks [7]

gchar *	cp2kmocu [3]

gchar *	cp2kmocubes [7]

gchar *	cp2ksvdw [4]

gchar *	cp2kvdw [4][7]

gchar *	vdw_fct [2] = {"NON_LOCAL", "PAIR_POTENTIAL"}

gchar *	cp2k_cons [2] = {"\n &CONSTRAINT\n", " &END CONSTRAINT\n"}

gchar *	cp2k_fix [4]

int	v_thermo [2][CP2NTHERM]

Detailed Description

Functions to print 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_print.c.

Function Documentation

◆ cp2kbool()

gchar * cp2kbool ( double opt )

print CP2K boolean

Parameters

opt	the value to print

Definition at line 414 of file cp2k_print.c.

◆ print_coord_cp2k()

void print_coord_cp2k ( GtkTextBuffer * buffer )

print atomic coordinates in CP2K input format

Parameters

buffer the GtkTextBuffer to print into

Definition at line 608 of file cp2k_print.c.

◆ print_cp2k()

void print_cp2k	(	int	f,
		GtkTextBuffer *	buffer )

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_cp2k_print()

void print_cp2k_print	(	gchar *	spaces,
		gchar *	info,
		int	i,
		int	j,
		GtkTextBuffer *	buffer )

print CP2K input file PRINT section content

Parameters

spaces	spaces string
info	variable string to print
i	SCF restart option
j	1 = MO cubes, 0 = else
buffer	the GtkTextBuffer to print into

Definition at line 1018 of file cp2k_print.c.

◆ print_cp2k_var()

void print_cp2k_var	(	gchar *	var,
		GtkTextBuffer *	buffer )

print a CP2K variable name

Parameters

var	the variable name
buffer	the GtkTextBuffer to print into

Definition at line 375 of file cp2k_print.c.

◆ print_global_cp2k()

void print_global_cp2k ( GtkTextBuffer * buffer )

print the CP2K input file GLOBAL section

Parameters

buffer the GtkTextBuffer to print into

Definition at line 975 of file cp2k_print.c.

◆ print_motion_cp2k()

void print_motion_cp2k	(	int	m,
		GtkTextBuffer *	buffer )

print the CP2K input MOTION section

Parameters

m	0 = Geometry optimisation, 1 = MD
buffer	the GtkTextBuffer to print into

Definition at line 519 of file cp2k_print.c.

◆ print_subsys_cp2k()

void print_subsys_cp2k ( GtkTextBuffer * buffer )

print the CP2K input SUBSYS section

Parameters

buffer the GtkTextBuffer to print into

Definition at line 651 of file cp2k_print.c.

◆ print_thermostat_cp2k()

void print_thermostat_cp2k	(	int	n_thermo,
		GtkTextBuffer *	buffer )

print CP2K thermostat(s) information

Parameters

n_thermo	the number ot thermostat(s)
buffer	the GtkTextBuffer to print into

Definition at line 436 of file cp2k_print.c.

◆ print_var_section()

void print_var_section	(	int	num,
		gchar **	section,
		GtkTextBuffer *	buffer )

print CP2K input file variable section

Parameters

num	the number of element(s) to print
section	the section text
buffer	the GtkTextBuffer to print into

Definition at line 391 of file cp2k_print.c.

◆ print_variables_cp2k()

void print_variables_cp2k ( GtkTextBuffer * buffer )

print the list of the CP2K input variables

Parameters

buffer the GtkTextBuffer to print into

Definition at line 698 of file cp2k_print.c.

Variable Documentation

◆ cp2k_cons

gchar* cp2k_cons[2] = {"\n &CONSTRAINT\n", " &END CONSTRAINT\n"}

Definition at line 361 of file cp2k_print.c.

◆ cp2k_fix

gchar* cp2k_fix[4]

Initial value:

= {"    &FIXED_ATOMS\n      COMPONENTS_TO_FIX ",
                       "      LIST", "      MOLNAME",
                       "\n    &END FIXED_ATOMS\n"}

Definition at line 363 of file cp2k_print.c.

◆ cp2k_thermo

gchar* cp2k_thermo[4] = {"AD_LANGEVIN", "CSVR", "GLE", "NOSE"}

Definition at line 207 of file cp2k_print.c.

◆ cp2kfev

gchar* cp2kfev[8][17]

Definition at line 123 of file cp2k_print.c.

◆ cp2kglobal

gchar* cp2kglobal[9]

Initial value:

= {"&GLOBAL\n"
                         "  PROJECT_NAME  ","SYSTEM",
                         "\n  RUN_TYPE      ","RUN",
                         "\n  PRINT_LEVEL   ","PRINT",
                         "\n  WALLTIME      ","CPU_TIME",
                         "\n&END GLOBAL\n"}

Definition at line 103 of file cp2k_print.c.

◆ cp2kincludes

gchar* cp2kincludes[3] = {"forces.inc", "system.inc", "motion.inc"}

Definition at line 200 of file cp2k_print.c.

◆ cp2klat

gchar* cp2klat[2][19]

Initial value:

= {{"    ABC ","A"," ","B"," ","C",
                          "\n    ALPHA_BETA_GAMMA ","ALPHA"," ","BETA"," ","GAMMA",
                          "\n    SYMMETRY ","SYM"," "," "," "," "," "},
                         {"    A ","AX"," ","AY"," ","AZ",
                          "\n    B ","BX"," ","BY"," ","BZ",
                          "\n    C ","CX"," ","CY"," ","CZ","\n"}}

Definition at line 311 of file cp2k_print.c.

◆ cp2kmocu

gchar* cp2kmocu[3]

Initial value:

= {"@SET NUM_HOMO                       ",
                       "@SET NUM_LUMO                       ",
                       "@SET CUBES                          "}

Definition at line 331 of file cp2k_print.c.

◆ cp2kmocubes

gchar* cp2kmocubes[7]

Initial value:

= {"        NHOMO ","NUM_HOMO",
                          "\n        NLUMO ","NUM_LUMO",
                          "\n        WRITE_CUBES ","CUBES",
                          "\n"}

Definition at line 335 of file cp2k_print.c.

◆ cp2kmotion

gchar* cp2kmotion[4][15]

Definition at line 235 of file cp2k_print.c.

◆ cp2krestart

gchar* cp2krestart[7]

Initial value:

= {"@IF ( ","USE_RESTART"," == TRUE )\n"
                          "  &EXT_RESTART ON\n"
                          "    RESTART_DEFAULT F\n"
                          "    RESTART_FILE_NAME ","RESTART_FILE",
                          "\n    RESTART_POS T\n"
                          "    RESTART_COUNTERS T\n"
                          "    @IF ( ","RUN"," == MOLECULAR_DYNAMICS )\n"
                          "      RESTART_VEL T\n"
                          "      RESTART_THERMOSTAT T\n"
                          "    @ENDIF\n"
                          "  &END EXT_RESTART\n"
                          "@ENDIF\n"}

Definition at line 110 of file cp2k_print.c.

◆ cp2kroks

gchar* cp2kroks[7]

Initial value:

= {"    ROKS ","ROKS","                            ! => Restricted Open Kohn-Sham calculation\n"
                       "    &LOW_SPIN_ROKS\n"
                       "      ENERGY_SCALING ","ROKS_SCALING",
                       "\n      SPIN_CONFIGURATION ", "ROKS_SPIN_CONFIG",
                       "\n    &END LOW_SPIN_ROKS\n"}

Definition at line 325 of file cp2k_print.c.

◆ cp2kspin

gchar* cp2kspin[2]

Initial value:

= {"@SET SPIN_POLARIZED ",

"@SET SPIN_MULTIPLICITY "}

Definition at line 318 of file cp2k_print.c.

◆ cp2ksroks

gchar* cp2ksroks[3]

Initial value:

= {"@SET ROKS                           ",
                        "@SET ROKS_SCALING                   ",
                        "@SET ROKS_SPIN_CONFIG               "}

Definition at line 321 of file cp2k_print.c.

◆ cp2ksvdw

gchar* cp2ksvdw[4]

Initial value:

= {"@SET VDW_FCT                        ",
                       "@SET VDW_TYPE                       ",
                       "@SET VDW_CUTOFF                     ",
                       "@SET VDW_LONG                       "}

Definition at line 340 of file cp2k_print.c.

◆ cp2ksyst

gchar* cp2ksyst[3][3]

Initial value:

= {{"!\n"
                           "! Always a SUBSYS section that describes\n"
                           "! the chemistry and the periodicity of the system\n"
                           "!\n"
                           "&SUBSYS\n"
                           "  &CELL\n"
                           "    PERIODIC ","PBC","\n"},
                          {"\n  &END CELL\n"
                           "  &COORD","\n  &END COORD\n"
                          },
                          {"\n  &END CELL\n"
                           "  &TOPOLOGY\n"
                           "! Using an XYZ file, coordinates are always Cartesian and in angstrom\n"
                           "    COORDINATE XYZ\n"
                           "    COORD_FILE_NAME ","COORD_FILE",
                           "\n  &END TOPOLOGY\n"}}

Definition at line 294 of file cp2k_print.c.

◆ cp2kvdw

gchar* cp2kvdw[4][7]

Initial value:

= {{"      &VDW_POTENTIAL\n"
                          "        POTENTIAL_TYPE ", "VDW_FCT",
                          "\n        "},
                         {"&NON_LOCAL\n"
                          "          TYPE ", "VDW_TYPE",
                          "\n          CUTOFF ", "VDW_CUTOFF",
                          "\n        &END NON_LOCAL\n"},
                         {"&PAIR_POTENTIAL\n"
                          "          TYPE ", "VDW_TYPE",
                          "\n          R_CUTOFF ", "VDW_CUTOFF",
                          "\n          LONG_RANGE_CORRECTION ","VDW_LONG",
                          "\n        &END PAIR_POTENTIAL\n"},
                         {"      &END VDW_POTENTIAL\n"}}

Definition at line 345 of file cp2k_print.c.

◆ define_region

gchar* define_region[4]

Initial value:

= {"\n      &DEFINE_REGION",
                            "\n        LIST",
                            "\n        MOLECULE",
                            "\n      &END DEFINE_REGION"}

Definition at line 211 of file cp2k_print.c.

◆ globopts

gchar* globopts[49]

Definition at line 53 of file cp2k_print.c.

◆ qs_extrapo

gchar* qs_extrapo[2]

Initial value:

={" EXTRAPOLATION ASPC ! => ASPC recommended for MD, PS otherwise\n",

" EXTRAPOLATION PS ! => ASPC recommended for MD, PS otherwise\n"}

Definition at line 193 of file cp2k_print.c.

◆ scf_wrestart

gchar* scf_wrestart[3][3]

Initial value:

={{"JUST_ENERGY ","OUT_STEPS","        ! => Write restart file every ${OUT_STEPS} SCF steps\n"},
                            {"GEO_OPT ","OUT_STEPS","            ! => Write restart file every ${OUT_STEPS} GEO_OPT steps\n"},
                            {"MD ","OUT_STEPS","                 ! => Write restart file every ${OUT_STEPS} MD steps\n"}}

Definition at line 196 of file cp2k_print.c.

◆ thermo_region

gchar* thermo_region[3] = {"GLOBAL", "DEFINED", "MOLECULE"}

Definition at line 209 of file cp2k_print.c.

◆ thermo_type

gchar* thermo_type[4][5]

Initial value:

= {{"\n      &AD_LANGEVIN"
                              "\n        TIMECON_LANGEVIN ",
                              "\n        TIMECON_NH       ",
                              "\n        &CHI ",
                              "\n        &END CHI"
                              "\n        &MASS ",
                              "\n        &END MASS"
                              "\n      &END AD_LANGEVIN\n"},
                             {"\n      &CSVR"
                              "\n        TIMECON ",
                              "\n      &END CSVR\n"},
                             {"\n"},
                             {"\n      &NOSE"
                              "\n        LENGTH  ",
                              "\n        MTS     ",
                              "\n        TIMECON ",
                              "\n        YOSHIDA ",
                              "\n      &END NOSE\n"}}

Definition at line 216 of file cp2k_print.c.

◆ thermostatr

gchar* thermostatr[4]

Initial value:

= {"\n    &THERMOSTAT\n",
                          "      TYPE ",
                          "\n      REGION ",
                          "    &END THERMOSTAT"}

Definition at line 202 of file cp2k_print.c.

◆ v_thermo

int v_thermo[2][CP2NTHERM]

extern

Definition at line 125 of file cpmd_nose.c.

◆ vdw_fct

gchar* vdw_fct[2] = {"NON_LOCAL", "PAIR_POTENTIAL"}

Definition at line 359 of file cp2k_print.c.

Functions

Variables

Detailed Description

Function Documentation

◆ cp2kbool()

◆ print_coord_cp2k()

◆ print_cp2k()

◆ print_cp2k_print()

◆ print_cp2k_var()

◆ print_global_cp2k()

◆ print_motion_cp2k()

◆ print_subsys_cp2k()

◆ print_thermostat_cp2k()

◆ print_var_section()

◆ print_variables_cp2k()

Variable Documentation

◆ cp2k_cons

◆ cp2k_fix

◆ cp2k_thermo

◆ cp2kfev

◆ cp2kglobal

◆ cp2kincludes

◆ cp2klat

◆ cp2kmocu

◆ cp2kmocubes

◆ cp2kmotion

◆ cp2krestart

◆ cp2kroks

◆ cp2kspin

◆ cp2ksroks

◆ cp2ksvdw

◆ cp2ksyst

◆ cp2kvdw

◆ define_region

◆ globopts

◆ qs_extrapo

◆ scf_wrestart

◆ thermo_region

◆ thermo_type

◆ thermostatr

◆ v_thermo

◆ vdw_fct