From 6e989ceaeb36de10cd492dcf22f767cbee7de714 Mon Sep 17 00:00:00 2001 From: Atsushi Togo Date: Thu, 5 Jul 2018 17:06:29 +0900 Subject: [PATCH] Lines for some test --- c/harmonic/dynmat.c | 16 +++++++++++++++- 1 file changed, 15 insertions(+), 1 deletion(-) diff --git a/c/harmonic/dynmat.c b/c/harmonic/dynmat.c index 99782b99..abf83adf 100644 --- a/c/harmonic/dynmat.c +++ b/c/harmonic/dynmat.c @@ -192,7 +192,7 @@ void dym_get_dipole_dipole(double *dd, /* [natom, 3, natom, 3, (real,imag)] */ } /* This may not be necessary. */ - make_Hermitian(dd, num_patom * 3); + /* make_Hermitian(dd, num_patom * 3); */ free(dd_tmp); dd_tmp = NULL; @@ -256,6 +256,20 @@ void dym_get_dipole_dipole_q0(double *dd_q0, /* [natom, 3, 3, (real,imag)] */ } } + /* Summation over another atomic index */ + /* for (j = 0; j < num_patom; j++) { */ + /* for (k = 0; k < 3; k++) { /\* alpha *\/ */ + /* for (l = 0; l < 3; l++) { /\* beta *\/ */ + /* adrs = j * 9 + k * 3 + l; */ + /* for (i = 0; i < num_patom; i++) { */ + /* adrs_tmp = i * num_patom * 9 + k * num_patom * 3 + j * 3 + l ; */ + /* dd_q0[adrs * 2] += dd_tmp2[adrs_tmp * 2]; */ + /* dd_q0[adrs * 2 + 1] += dd_tmp2[adrs_tmp * 2 + 1]; */ + /* } */ + /* } */ + /* } */ + /* } */ + for (i = 0; i < num_patom; i++) { for (k = 0; k < 3; k++) { /* alpha */ for (l = 0; l < 3; l++) { /* beta */