diff --git a/src/include/clu_subs.h b/src/include/clu_subs.h index 6a2aa7ccc257a3f46651b82bc9142a5560707778..ab8fff17f926789b629f1bd82f06044e97532798 100644 --- a/src/include/clu_subs.h +++ b/src/include/clu_subs.h @@ -923,6 +923,7 @@ void apcra( gappm[2][0] = sum2 * uim; gappm[2][1] = -gappm[2][0]; } else { // label 72 + cofs *= 2.0; gaprm[2][0] = sum1.real() * cofs; gaprm[2][1] = sum2.real() * cofs; gappm[2][0] = cc0; @@ -2062,17 +2063,18 @@ void str(double **rcf, C1 *c1, C1_AddOns *c1ao, C3 *c3, C4 *c4, C6 *c6) { std::complex<double> *ylm; const double pi = acos(-1.0); c3->gcs = 0.0; + double gcss = 0.0; for (int i18 = 1; i18 <= c4->nsph; i18++) { int iogi = c1->iog[i18 - 1]; if (iogi >= i18) { - double gcss = pi * c1->ros[i18 - 1] * c1->ros[i18 - 1]; + gcss = pi * c1->ros[i18 - 1] * c1->ros[i18 - 1]; c1->gcsv[i18 - 1] = gcss; int nsh = c1->nshl[i18 - 1]; for (int j16 = 1; j16 <= nsh; j16++) { c1->rc[i18 - 1][j16 - 1] = rcf[i18 - 1][j16 - 1] * c1->ros[i18 - 1]; } // j16 loop - c3->gcs += gcss; } + c3->gcs += gcss; } // i18 loop int ylm_size = (c4->litpos > c4->lmtpos) ? c4->litpos : c4->lmtpos; ylm = new std::complex<double>[ylm_size]();