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Add first working version of EAM

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Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
This commit is contained in:
Rafael Ravedutti
2021-10-26 13:55:14 +02:00
parent 7db14b2ffe
commit 70cc6aeb19
5 changed files with 22 additions and 28 deletions
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10
src/includes/eam.h
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@@ -36,22 +36,20 @@ typedef struct {
typedef struct {
MD_FLOAT* fp;
int nmax;
int ntypes;
int nrho, nr;
int nrho_tot, nr_tot;
MD_FLOAT dr, rdr, drho, rdrho;
MD_FLOAT *frho, *rhor, *z2r;
MD_FLOAT *rhor_spline, *frho_spline, *z2r_spline;
MD_FLOAT *cutforcesq;
Funcfl file;
} Eam;
void initEam(Eam* eam, const char* input_file, int ntypes);
void coeff(Eam* eam, const char* arg);
void init_style(Eam* eam);
void initEam(Eam* eam, Parameter* param);
void coeff(Eam* eam, Parameter* param);
void init_style(Eam* eam, Parameter *param);
void read_file(Funcfl* file, const char* filename);
void file2array(Eam* eam);
void array2spline(Eam* eam);
void array2spline(Eam* eam, Parameter* param);
void interpolate(int n, MD_FLOAT delta, MD_FLOAT* f, MD_FLOAT* spline);
void grab(FILE* fptr, int n, MD_FLOAT* list);
#endif