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Searched refs:rhoG (Results 1 – 9 of 9) sorted by relevance

/dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/dft/
H A Dmultigrid.py327 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 …]
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/df/
H A Dfft_jk.py72 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
H A Daft_jk.py67 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
H A Dfft.py47 rhoG = numpy.dot(charge, SI)
50 vneG = rhoG * coulG
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/x2c/test/
H A Dtest_x2c.py77 rhoG = numpy.dot(charge, SI)
80 vneG = rhoG * coulG
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/dft/test/
H A Dtest_multigrid.py225 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
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/df/test/
H A Dtest_fft.py377 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
/dports/science/elmerfem/elmerfem-release-9.0/elmerice/Solvers/
H A DPermafrostMaterials.F902811 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
H A DPermafrost.F90601 rhoGAtIP = rhoG(rhosAtIP,rhogwAtIP,rhoiAtIP,PorosityAtIP,SalinityAtIP,XiAtIP(IPPerm))
5263 rhoGAtIP = rhoG(rhosAtIP,rhogwAtIP,rhoiAtIP,PorosityAtIP,SalinityAtIP,XiAtIP)