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cp2k_print.c File Reference

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:

Go to the source code of this file.

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
optthe 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
bufferthe 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
fthe section id
bufferthe 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
spacesspaces string
infovariable string to print
iSCF restart option
j1 = MO cubes, 0 = else
bufferthe 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
varthe variable name
bufferthe 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
bufferthe 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
m0 = Geometry optimisation, 1 = MD
bufferthe 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
bufferthe 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_thermothe number ot thermostat(s)
bufferthe 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
numthe number of element(s) to print
sectionthe section text
bufferthe 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
bufferthe 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.