atomes 1.1.16
atomes: an atomic scale modeling tool box
|
Functions to print the CP2K input file(s) More...
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] |
Functions to print the CP2K input file(s)
Definition in file cp2k_print.c.
gchar * cp2kbool | ( | double | opt | ) |
void print_coord_cp2k | ( | GtkTextBuffer * | buffer | ) |
print atomic coordinates in CP2K input format
buffer | the GtkTextBuffer to print into |
Definition at line 608 of file cp2k_print.c.
void print_cp2k | ( | int | f, |
GtkTextBuffer * | buffer ) |
print the CP2K input file section
f | the section id |
buffer | the GtkTextBuffer to print into |
Definition at line 1053 of file cp2k_print.c.
void print_cp2k_print | ( | gchar * | spaces, |
gchar * | info, | ||
int | i, | ||
int | j, | ||
GtkTextBuffer * | buffer ) |
print CP2K input file PRINT section content
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.
void print_cp2k_var | ( | gchar * | var, |
GtkTextBuffer * | buffer ) |
print a CP2K variable name
var | the variable name |
buffer | the GtkTextBuffer to print into |
Definition at line 375 of file cp2k_print.c.
void print_global_cp2k | ( | GtkTextBuffer * | buffer | ) |
print the CP2K input file GLOBAL section
buffer | the GtkTextBuffer to print into |
Definition at line 975 of file cp2k_print.c.
void print_motion_cp2k | ( | int | m, |
GtkTextBuffer * | buffer ) |
print the CP2K input MOTION section
m | 0 = Geometry optimisation, 1 = MD |
buffer | the GtkTextBuffer to print into |
Definition at line 519 of file cp2k_print.c.
void print_subsys_cp2k | ( | GtkTextBuffer * | buffer | ) |
print the CP2K input SUBSYS section
buffer | the GtkTextBuffer to print into |
Definition at line 651 of file cp2k_print.c.
void print_thermostat_cp2k | ( | int | n_thermo, |
GtkTextBuffer * | buffer ) |
print CP2K thermostat(s) information
n_thermo | the number ot thermostat(s) |
buffer | the GtkTextBuffer to print into |
Definition at line 436 of file cp2k_print.c.
void print_var_section | ( | int | num, |
gchar ** | section, | ||
GtkTextBuffer * | buffer ) |
print CP2K input file variable section
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.
void print_variables_cp2k | ( | GtkTextBuffer * | buffer | ) |
print the list of the CP2K input variables
buffer | the GtkTextBuffer to print into |
Definition at line 698 of file cp2k_print.c.
gchar* cp2k_cons[2] = {"\n &CONSTRAINT\n", " &END CONSTRAINT\n"} |
Definition at line 361 of file cp2k_print.c.
gchar* cp2k_fix[4] |
Definition at line 363 of file cp2k_print.c.
gchar* cp2k_thermo[4] = {"AD_LANGEVIN", "CSVR", "GLE", "NOSE"} |
Definition at line 207 of file cp2k_print.c.
gchar* cp2kfev[8][17] |
Definition at line 123 of file cp2k_print.c.
gchar* cp2kglobal[9] |
Definition at line 103 of file cp2k_print.c.
gchar* cp2kincludes[3] = {"forces.inc", "system.inc", "motion.inc"} |
Definition at line 200 of file cp2k_print.c.
gchar* cp2klat[2][19] |
Definition at line 311 of file cp2k_print.c.
gchar* cp2kmocu[3] |
Definition at line 331 of file cp2k_print.c.
gchar* cp2kmocubes[7] |
Definition at line 335 of file cp2k_print.c.
gchar* cp2kmotion[4][15] |
Definition at line 235 of file cp2k_print.c.
gchar* cp2krestart[7] |
Definition at line 110 of file cp2k_print.c.
gchar* cp2kroks[7] |
Definition at line 325 of file cp2k_print.c.
gchar* cp2kspin[2] |
Definition at line 318 of file cp2k_print.c.
gchar* cp2ksroks[3] |
Definition at line 321 of file cp2k_print.c.
gchar* cp2ksvdw[4] |
Definition at line 340 of file cp2k_print.c.
gchar* cp2ksyst[3][3] |
Definition at line 294 of file cp2k_print.c.
gchar* cp2kvdw[4][7] |
Definition at line 345 of file cp2k_print.c.
gchar* define_region[4] |
Definition at line 211 of file cp2k_print.c.
gchar* globopts[49] |
Definition at line 53 of file cp2k_print.c.
gchar* qs_extrapo[2] |
Definition at line 193 of file cp2k_print.c.
gchar* scf_wrestart[3][3] |
Definition at line 196 of file cp2k_print.c.
gchar* thermo_region[3] = {"GLOBAL", "DEFINED", "MOLECULE"} |
Definition at line 209 of file cp2k_print.c.
gchar* thermo_type[4][5] |
Definition at line 216 of file cp2k_print.c.
gchar* thermostatr[4] |
Definition at line 202 of file cp2k_print.c.
|
extern |
Definition at line 125 of file cpmd_nose.c.
gchar* vdw_fct[2] = {"NON_LOCAL", "PAIR_POTENTIAL"} |
Definition at line 359 of file cp2k_print.c.