atomes 1.1.14
atomes: an atomic scale modeling tool box
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Functions to save ab-initio (CPMD/CP2K) calculation parameters in the atomes project file format. More...
Go to the source code of this file.
Functions | |
int | save_thermo (FILE *fp, thermostat *thermo) |
save thermostat to file | |
int | save_fixed_atoms (FILE *fp, int fixatoms, int *fixlist, int **fixcoord) |
save fixed atom(s) to file | |
int | save_cpmd_data (FILE *fp, int cid, project *this_proj) |
save CPMD data to file | |
int | save_cp2k_data (FILE *fp, int cid, project *this_proj) |
save CP2K data to file | |
Functions to save ab-initio (CPMD/CP2K) calculation parameters in the atomes project file format.
Definition in file save_qm.c.
int save_cp2k_data | ( | FILE * | fp, |
int | cid, | ||
project * | this_proj ) |
int save_cpmd_data | ( | FILE * | fp, |
int | cid, | ||
project * | this_proj ) |
int save_fixed_atoms | ( | FILE * | fp, |
int | fixatoms, | ||
int * | fixlist, | ||
int ** | fixcoord ) |
int save_thermo | ( | FILE * | fp, |
thermostat * | thermo ) |