Searched refs:rhoG (Results 1 – 9 of 9) sorted by relevance
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/dft/ |
H A D | multigrid.py | 327 rhoG = numpy.dot(charge, SI) 330 vneG = rhoG * coulG 451 vG = rhoG[:,0] 600 rhoG = rhoG.reshape(nset,rhodim,-1) 605 rhoG = numpy.concatenate([rhoG, rhoG1], axis=1) 606 return rhoG 989 rhoR = rhoG = None 1094 rhoR = rhoG = None 1155 vG = rhoG[:,0] * coulG 1217 vG = rhoG[:,0] * coulG [all …]
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/df/ |
H A D | fft_jk.py | 72 rhoG = tools.fft(rhoR[i], mesh) 73 vG = coulG * rhoG 87 rhoG = tools.fft(rhoR[i], mesh) 88 vG = coulG * rhoG 136 rhoG = tools.fft(rhoR[i], mesh) 137 vG = coulG * rhoG 151 rhoG = tools.fft(rhoR[i], mesh) 152 vG = coulG * rhoG
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H A D | aft_jk.py | 67 rhoG = 0 70 rhoG += numpy.einsum('nij,Lij->nL', dms[:,k].conj(), aoao).conj() 71 vG = rhoG * coulG * weight 88 rhoG = numpy.zeros((nset,ngrids), dtype=numpy.complex128) 93 rhoG[:,p0:p1] += numpy.einsum('nij,Lij->nL', dms[:,k].conj(), 97 vG = rhoG * coulG * weight
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H A D | fft.py | 47 rhoG = numpy.dot(charge, SI) 50 vneG = rhoG * coulG
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/x2c/test/ |
H A D | test_x2c.py | 77 rhoG = numpy.dot(charge, SI) 80 vneG = rhoG * coulG
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/dft/test/ |
H A D | test_multigrid.py | 225 rhoG = multigrid._eval_rhoG(mydf, dm, hermi=0, kpts=kpts, deriv=0, 227 self.assertTrue(rhoG.dtype == numpy.complex128) 233 rhoR = tools.ifft(rhoG[0], cell_orth.mesh).real 239 rhoG = multigrid._eval_rhoG(mydf, dm, hermi=1, kpts=kpts, deriv=1, 246 rhoR = tools.ifft(rhoG[0], cell_orth.mesh).real 252 rhoG = multigrid._eval_rhoG(mydf, dm, hermi=1, kpts=kpts, deriv=1, 259 rhoR = tools.ifft(rhoG[0], cell_nonorth.mesh).real
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/df/test/ |
H A D | test_fft.py | 377 rhoG = tools.fft(rhoR, cell.mesh) 379 vG = coulG*rhoG 398 rhoG = tools.fftk(rhoR, cell.mesh, expmikr) 399 vG = coulG*rhoG 509 rhoG = tools.fft(rhoR, cell.mesh) 511 vG = coulG*rhoG
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/dports/science/elmerfem/elmerfem-release-9.0/elmerice/Solvers/ |
H A D | PermafrostMaterials.F90 | 2811 REAL(Kind=dp) FUNCTION rhoG(rhos,rhogw,rhoi,Porosity,Salinity,Xi) function 2815 rhoG = (1.0_dp - Porosity)*rhos + Porosity*Xi*(1.0_dp - Salinity)*rhogw & 2817 END FUNCTION rhoG
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H A D | Permafrost.F90 | 601 rhoGAtIP = rhoG(rhosAtIP,rhogwAtIP,rhoiAtIP,PorosityAtIP,SalinityAtIP,XiAtIP(IPPerm)) 5263 rhoGAtIP = rhoG(rhosAtIP,rhogwAtIP,rhoiAtIP,PorosityAtIP,SalinityAtIP,XiAtIP)
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