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This commit is contained in:
Aidan Thompson
2022-03-11 14:38:51 -07:00
parent 8323c4fe45
commit 877b764a36
2 changed files with 11 additions and 11 deletions
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20
src/ML-SNAP/sna.cpp
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@ -373,10 +373,7 @@ void SNA::compute_ui(int jnum, int ielem)
z0 = r / tan(theta0);
compute_uarray(x, y, z, z0, r, j);
if (chem_flag)
add_uarraytot(r, wj[j], rcutij[j], j, element[j], rinnerij[j], drinnerij[j]);
else
add_uarraytot(r, wj[j], rcutij[j], j, 0, rinnerij[j], drinnerij[j]);
add_uarraytot(r, j);
}
}
@ -1014,16 +1011,19 @@ void SNA::zero_uarraytot(int ielem)
add Wigner U-functions for one neighbor to the total
------------------------------------------------------------------------- */
void SNA::add_uarraytot(double r, double wj, double rcut, int jj, int jelem,
double rinner, double drinner)
void SNA::add_uarraytot(double r, int jj)
{
double sfac;
sfac = compute_sfac(r, rcut);
sfac *= wj;
int jelem;
sfac = compute_sfac(r, rcutij[jj]);
sfac *= wj[jj];
if (switch_inner_flag)
sfac *= compute_sfac_inner(r, rinner, drinner);
sfac *= compute_sfac_inner(r, rinnerij[jj], drinnerij[jj]);
if (chem_flag) jelem = element[jj];
else jelem = 0;
double* ulist_r = ulist_r_ij[jj];
double* ulist_i = ulist_i_ij[jj];

2
src/ML-SNAP/sna.h
View File

@ -120,7 +120,7 @@ class SNA : protected Pointers {
void print_clebsch_gordan();
void init_rootpqarray();
void zero_uarraytot(int);
void add_uarraytot(double, double, double, int, int, double, double);
void add_uarraytot(double, int);
void compute_uarray(double, double, double, double, double, int);
double deltacg(int, int, int);
void compute_ncoeff();