CGH0S7
c6e1a125b8
Shell C functions must export Fortran-compatible symbols with trailing underscore so bssn_rhs_ss.f90 and getnp4.f90 can link when WithShell is active and USE_CXX_SHELL_KERNELS=1 replaces Fortran diff_new_sh.o. Co-Authored-By: Claude Opus 4.7 <noreply@anthropic.com>
55 lines
2.1 KiB
C
55 lines
2.1 KiB
C
#include "macrodef.h"
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#include "share_func.h"
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#include <cstddef>
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/*
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* fderivs_shc — shell first derivatives converted to Cartesian via chain rule.
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*
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* Calls fderivs_sh internally, then:
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* fx = drhodx * df/drho + dsigmadx * df/dsigma + dRdx * df/dR
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* fy = drhody * df/drho + dsigmady * df/dsigma + dRdy * df/dR
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* fz = drhodz * df/drho + dsigmadz * df/dsigma + dRdz * df/dR
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*/
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// Forward declaration (defined in fderivs_sh_c.C with extern "C" name fderivs_sh_)
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extern "C" {
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void fderivs_sh_(const int ex[3], const double *f,
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double *fx, double *fy, double *fz,
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const double *X, const double *Y, const double *Z,
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double SYM1, double SYM2, double SYM3,
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int Symmetry, int onoff, int sst);
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void fderivs_shc_(int *ex,
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double *f,
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double *fx, double *fy, double *fz,
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double *crho, double *sigma, double *R,
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double &SYM1, double &SYM2, double &SYM3,
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int &Symmetry, int &Lev, int &sst,
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double *drhodx, double *drhody, double *drhodz,
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double *dsigmadx, double *dsigmady, double *dsigmadz,
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double *dRdx, double *dRdy, double *dRdz)
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{
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const int ex3[3] = { ex[0], ex[1], ex[2] };
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const size_t n = (size_t)ex[0] * (size_t)ex[1] * (size_t)ex[2];
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// Temporary shell-coordinate derivatives
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double *gx = (double*)malloc(n * sizeof(double));
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double *gy = (double*)malloc(n * sizeof(double));
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double *gz = (double*)malloc(n * sizeof(double));
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if (!gx || !gy || !gz) { free(gx); free(gy); free(gz); return; }
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// Compute shell-coordinate derivatives
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fderivs_sh_(ex3, f, gx, gy, gz, crho, sigma, R, SYM1, SYM2, SYM3, Symmetry, Lev, sst);
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// Chain rule to Cartesian
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for (size_t i = 0; i < n; ++i) {
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fx[i] = drhodx[i] * gx[i] + dsigmadx[i] * gy[i] + dRdx[i] * gz[i];
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fy[i] = drhody[i] * gx[i] + dsigmady[i] * gy[i] + dRdy[i] * gz[i];
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fz[i] = drhodz[i] * gx[i] + dsigmadz[i] * gy[i] + dRdz[i] * gz[i];
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}
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free(gx); free(gy); free(gz);
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}
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} // extern "C"
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