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Searched refs:trYsum (Results 1 – 3 of 3) sorted by relevance

/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/dft/
H A Dquad-strict.c79 real trYsum, trZsum; /* = sum trY[x]*grad_x/|grho| */ member
233 d->trYsum = d->trZsum = d->trYZZYsum = 0; in eval_grad_vars()
241 d->trYsum += d->trY[x]*d->grada[x]; in eval_grad_vars()
273 pref = d->yy*drvs.fRR[sY] + 2*d->trYsum*drvs.fRZ[sY] + in add_dft_contribution()
274 d->trYsum*drvs.fRG[sY]; in add_dft_contribution()
283 drvs.fRRZ[sY][sZ]*d->zz*d->trYsum) + in add_dft_contribution()
284 4*d->trZsum*d->trYsum*drvs.fRZZ[sY^sZ][sY] + in add_dft_contribution()
288 drvs.fRRG[sZ]*d->zz*d->trYsum*(1+sgn[sY])+ in add_dft_contribution()
318 (8*drvs.fZZZ[sY|sZ]*d->trYsum*d->trZsum + in add_dft_contribution()
320 drvs.fRZZ[sZ][sY]*d->zz*d->trYsum)+ in add_dft_contribution()
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H A Dquad-fast.c89 real trYsum, trZsum; /* = sum trY[x]*grad_x/|grho| */ member
409 d->trYsum = d->trZsum = d->trYZZYsum = 0; in eval_grad_vars()
431 d->trYsum += d->trY[x]*d->grada[x]; in eval_grad_vars()
463 pref2b = d->yy*drvs.fRR[sY] + 2*d->trYsum*drvs.fRZ[sY] + in add_dft_contribution()
464 d->trYsum*drvs.fRG[sY]; in add_dft_contribution()
471 drvs.fRRZ[sY][sZ]*d->zz*d->trYsum) + in add_dft_contribution()
472 4*d->trZsum*d->trYsum*drvs.fRZZ[sY^sZ][sY] + in add_dft_contribution()
476 drvs.fRRG[sZ]*d->zz*d->trYsum*(1+sgn[sY])+ in add_dft_contribution()
560 (8*drvs.fZZZ[sY|sZ]*d->trYsum*d->trZsum + in add_dft_contribution()
562 drvs.fRZZ[sZ][sY]*d->zz*d->trYsum)+ in add_dft_contribution()
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H A Dquad-faster.c400 real trYsum, trZsum, trYZZYsum, trYtimesZ, a, b, c, d; in qrbl_add_gga_contribution() local
410 trYsum = 0.5*(trY[k][1] * grad[k][0] + trY[k][2] * grad[k][1] in qrbl_add_gga_contribution()
425 drvs.fRRZ[sY][sZ]*trZ[k][0]*trYsum) + in qrbl_add_gga_contribution()
426 4*trZsum*trYsum*drvs.fRZZ[sY^sZ][sY] + in qrbl_add_gga_contribution()
430 drvs.fRRG[sZ]*trZ[k][0]*trYsum*(1+sgn[sY])+ in qrbl_add_gga_contribution()
434 pref2b[k][0] = trY[k][0]*drvs.fRR[sY] + 2*trYsum*drvs.fRZ[sY] in qrbl_add_gga_contribution()
435 + trYsum*drvs.fRG[sY]; in qrbl_add_gga_contribution()
441 a = trY[k][0]*(2*drvs.fRZ[sY]+drvs.fRG[sY])+4*trYsum*drvs.fZZ[sY]; in qrbl_add_gga_contribution()
459 a = (8*drvs.fZZZ[sY|sZ]*trYsum*trZsum + in qrbl_add_gga_contribution()
461 drvs.fRZZ[sZ][sY]*trZ[k][0]*trYsum)+ in qrbl_add_gga_contribution()
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