atomes 1.1.14
atomes: an atomic scale modeling tool box
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Functions to print the CPMD input file(s) More...
Go to the source code of this file.
Functions | |
dummy_atom * | get_active_dummy (int id) |
get dummy atom by id | |
void | print_info_section (GtkTextBuffer *buf) |
print the CPMD input file INFO section | |
void | print_this_thermostat (thermostat *thermo, int id, GtkTextBuffer *buf) |
print CPMD thermostat parameters | |
void | print_thermostat (GtkTextBuffer *buf) |
print the CPMD input file THERMOSTAT section | |
void | print_restart (GtkTextBuffer *buf) |
print the CPMD input file RESTART section | |
void | print_cpmd_section (GtkTextBuffer *buf) |
print CPMD input file CPMD section | |
void | print_dft_section (GtkTextBuffer *buf) |
print the CPMD input file DFT section | |
void | print_vdw_section (GtkTextBuffer *buf) |
print the CPMD input file VDW section | |
void | print_prop_section (GtkTextBuffer *buf) |
print the CPMD input file PROPERTIES section | |
void | print_system_section (GtkTextBuffer *buf) |
print the CPMD input file SYSTEM section | |
void | print_atoms_section (GtkTextBuffer *buf) |
print the CPMD input file ATOMS section | |
void | print_the_section (int s, int p, GtkTextBuffer *buffer) |
print CPMD input section | |
Variables | |
int | cpmd_sym [NSYM] = {0, 1, 2, 3, 4, 5, 6, 7, 8, 12, 14} |
Functions to print the CPMD input file(s)
Definition in file cpmd_print.c.
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extern |
get dummy atom by id
id | the target dummy atom id |
Definition at line 86 of file cpmd_atoms.c.
void print_atoms_section | ( | GtkTextBuffer * | buf | ) |
print the CPMD input file ATOMS section
buf | the GtkTextBuffer to print into |
Definition at line 552 of file cpmd_print.c.
void print_cpmd_section | ( | GtkTextBuffer * | buf | ) |
print CPMD input file CPMD section
buf | the GtkTextBuffer to print into |
Definition at line 247 of file cpmd_print.c.
void print_dft_section | ( | GtkTextBuffer * | buf | ) |
print the CPMD input file DFT section
buf | the GtkTextBuffer to print into |
Definition at line 390 of file cpmd_print.c.
void print_info_section | ( | GtkTextBuffer * | buf | ) |
print the CPMD input file INFO section
buf | the GtkTextBuffer to print into |
Definition at line 63 of file cpmd_print.c.
void print_prop_section | ( | GtkTextBuffer * | buf | ) |
print the CPMD input file PROPERTIES section
buf | the GtkTextBuffer to print into |
Definition at line 426 of file cpmd_print.c.
void print_restart | ( | GtkTextBuffer * | buf | ) |
print the CPMD input file RESTART section
buf | the GtkTextBuffer to print into |
Definition at line 217 of file cpmd_print.c.
void print_system_section | ( | GtkTextBuffer * | buf | ) |
print the CPMD input file SYSTEM section
buf | the GtkTextBuffer to print into |
Definition at line 438 of file cpmd_print.c.
void print_the_section | ( | int | s, |
int | p, | ||
GtkTextBuffer * | buffer ) |
print CPMD input section
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.
void print_thermostat | ( | GtkTextBuffer * | buf | ) |
print the CPMD input file THERMOSTAT section
buf | the GtkTextBuffer to print into |
Definition at line 177 of file cpmd_print.c.
void print_this_thermostat | ( | thermostat * | thermo, |
int | id, | ||
GtkTextBuffer * | buf ) |
print CPMD thermostat parameters
thermo | the target thermostat |
id | 0 = ionic, 1 = fictitious electronic |
buf | the GtkTextBuffer to print into |
Definition at line 81 of file cpmd_print.c.
void print_vdw_section | ( | GtkTextBuffer * | buf | ) |
print the CPMD input file VDW section
buf | the GtkTextBuffer to print into |
Definition at line 407 of file cpmd_print.c.
int cpmd_sym[NSYM] = {0, 1, 2, 3, 4, 5, 6, 7, 8, 12, 14} |
Definition at line 54 of file cpmd_print.c.