Loading src/cluster/cluster.cpp +3 −3 Original line number Diff line number Diff line Loading @@ -368,7 +368,7 @@ void cluster() { s0 = c1->fsas[i] * exri; qschu = s0.imag() * csch; pschu = s0.real() * csch; s0mag = sqrt((s0.real() + s0.imag()) * (s0.real() - s0.imag())) * cs0; s0mag = abs(s0) * cs0; fprintf(output, " QSCHU=%15.7lE, PSCHU=%15.7lE, S0MAG=%15.7lE\n", qschu, pschu, s0mag); double rapr = c1->sexs[i] - gaps[i]; double cosav = gaps[i] / c1->sscs[i]; Loading @@ -382,7 +382,7 @@ void cluster() { s0 = c3->tfsas * exri; qschu = s0.imag() * csch; pschu = s0.real() * csch; s0mag = sqrt((s0.real() + s0.imag()) * (s0.real() - s0.imag())) * cs0; s0mag = abs(s0) * cs0; fprintf(output, " QSCHU=%15.7lE, PSCHU=%15.7lE, S0MAG=%15.7lE\n", qschu, pschu, s0mag); tppoan.write(reinterpret_cast<char *>(&vk), sizeof(double)); pcrsm0(vk, exri, inpol, c1, c1ao, c4); Loading Loading @@ -731,7 +731,7 @@ void cluster() { s0 = c1ao->fsac[ilr290 - 1][ilr290 - 1] * exri; double qschu = s0.imag() * csch; double pschu = s0.real() * csch; s0mag = sqrt((s0.real() + s0.imag()) * (s0.real() - s0.imag())) * cs0; s0mag = abs(s0) * cs0; double refinr = c1ao->fsac[ilr290 - 1][ilr290 - 1].real() / c3->tfsas.real(); double extcor = c1ao->fsac[ilr290 - 1][ilr290 - 1].imag() / c3->tfsas.imag(); if (inpol == 0) { Loading src/sphere/sphere.cpp +2 −8 Original line number Diff line number Diff line Loading @@ -277,7 +277,6 @@ void sphere() { } } double cs0 = 0.25 * vk * vk * vk / half_pi; //printf("DEBUG: cs0 = %lE\n", cs0); sscr0(tfsas, nsph, gconf->l_max, vk, exri, c1); printf("DEBUG: TFSAS = (%lE,%lE)\n", tfsas.real(), tfsas.imag()); double sqk = vk * vk * sconf->exdc; Loading Loading @@ -317,15 +316,10 @@ void sphere() { ); fprintf(output, " FSAS=%15.7lE%15.7lE\n", c1->fsas[i170 - 1].real(), c1->fsas[i170 - 1].imag()); double csch = 2.0 * vk * sqsfi / c1->gcsv[i170 -1]; //printf("DEBUG: csch = %lE\n", csch); s0 = c1->fsas[i170 - 1] * exri; //printf("DEBUG: s0 = (%lE,%lE)\n", s0.real(), s0.imag()); double qschu = csch * s0.imag(); //printf("DEBUG: qschu = %lE\n", qschu); double pschu = csch * s0.real(); //printf("DEBUG: pschu = %lE\n", pschu); double s0mag = cs0 * sqrt((s0.real() + s0.imag()) * (s0.real() - s0.imag())); //printf("DEBUG: s0mag = %lE\n", s0mag); double s0mag = cs0 * abs(s0); fprintf( output, " QSCHU=%15.7lE, PSCHU=%15.7lE, S0MAG=%15.7lE\n", Loading Loading @@ -364,7 +358,7 @@ void sphere() { s0 = tfsas * exri; double qschu = csch * s0.imag(); double pschu = csch * s0.real(); double s0mag = cs0 * sqrt((s0.real() + s0.imag()) * (s0.real() - s0.imag())); double s0mag = cs0 * abs(s0); fprintf( output, " QSCHU=%15.7lE, PSCHU=%15.7lE, S0MAG=%15.7lE\n", Loading Loading
src/cluster/cluster.cpp +3 −3 Original line number Diff line number Diff line Loading @@ -368,7 +368,7 @@ void cluster() { s0 = c1->fsas[i] * exri; qschu = s0.imag() * csch; pschu = s0.real() * csch; s0mag = sqrt((s0.real() + s0.imag()) * (s0.real() - s0.imag())) * cs0; s0mag = abs(s0) * cs0; fprintf(output, " QSCHU=%15.7lE, PSCHU=%15.7lE, S0MAG=%15.7lE\n", qschu, pschu, s0mag); double rapr = c1->sexs[i] - gaps[i]; double cosav = gaps[i] / c1->sscs[i]; Loading @@ -382,7 +382,7 @@ void cluster() { s0 = c3->tfsas * exri; qschu = s0.imag() * csch; pschu = s0.real() * csch; s0mag = sqrt((s0.real() + s0.imag()) * (s0.real() - s0.imag())) * cs0; s0mag = abs(s0) * cs0; fprintf(output, " QSCHU=%15.7lE, PSCHU=%15.7lE, S0MAG=%15.7lE\n", qschu, pschu, s0mag); tppoan.write(reinterpret_cast<char *>(&vk), sizeof(double)); pcrsm0(vk, exri, inpol, c1, c1ao, c4); Loading Loading @@ -731,7 +731,7 @@ void cluster() { s0 = c1ao->fsac[ilr290 - 1][ilr290 - 1] * exri; double qschu = s0.imag() * csch; double pschu = s0.real() * csch; s0mag = sqrt((s0.real() + s0.imag()) * (s0.real() - s0.imag())) * cs0; s0mag = abs(s0) * cs0; double refinr = c1ao->fsac[ilr290 - 1][ilr290 - 1].real() / c3->tfsas.real(); double extcor = c1ao->fsac[ilr290 - 1][ilr290 - 1].imag() / c3->tfsas.imag(); if (inpol == 0) { Loading
src/sphere/sphere.cpp +2 −8 Original line number Diff line number Diff line Loading @@ -277,7 +277,6 @@ void sphere() { } } double cs0 = 0.25 * vk * vk * vk / half_pi; //printf("DEBUG: cs0 = %lE\n", cs0); sscr0(tfsas, nsph, gconf->l_max, vk, exri, c1); printf("DEBUG: TFSAS = (%lE,%lE)\n", tfsas.real(), tfsas.imag()); double sqk = vk * vk * sconf->exdc; Loading Loading @@ -317,15 +316,10 @@ void sphere() { ); fprintf(output, " FSAS=%15.7lE%15.7lE\n", c1->fsas[i170 - 1].real(), c1->fsas[i170 - 1].imag()); double csch = 2.0 * vk * sqsfi / c1->gcsv[i170 -1]; //printf("DEBUG: csch = %lE\n", csch); s0 = c1->fsas[i170 - 1] * exri; //printf("DEBUG: s0 = (%lE,%lE)\n", s0.real(), s0.imag()); double qschu = csch * s0.imag(); //printf("DEBUG: qschu = %lE\n", qschu); double pschu = csch * s0.real(); //printf("DEBUG: pschu = %lE\n", pschu); double s0mag = cs0 * sqrt((s0.real() + s0.imag()) * (s0.real() - s0.imag())); //printf("DEBUG: s0mag = %lE\n", s0mag); double s0mag = cs0 * abs(s0); fprintf( output, " QSCHU=%15.7lE, PSCHU=%15.7lE, S0MAG=%15.7lE\n", Loading Loading @@ -364,7 +358,7 @@ void sphere() { s0 = tfsas * exri; double qschu = csch * s0.imag(); double pschu = csch * s0.real(); double s0mag = cs0 * sqrt((s0.real() + s0.imag()) * (s0.real() - s0.imag())); double s0mag = cs0 * abs(s0); fprintf( output, " QSCHU=%15.7lE, PSCHU=%15.7lE, S0MAG=%15.7lE\n", Loading