Plane-Wave Mode #161
Plane-Wave Mode #161
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…ll, update tests, ccecp with ecut
| raise ValueError("pseudo and ecp not supported") | ||
| self.sg15_path = kwargs.pop("sg15_path", self.sg15_path) | ||
| if self.sg15_path is None: | ||
| raise ValueError("sg15_path is not set") |
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A warning message can be printed with information about where to find the sg15 database.
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| Plane-wave calculations can be performed with GTH or CCECP pseudopotentials | ||
| (or all-electron for very small atoms). There is also basic support for SG15 | ||
| norm-conserving pseudopotentials. The post-SCF methods have been tested with GTH |
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Would be helpful to include some explanations about where to download the SG15 database and how to configure the path since this database is not included in the source code.
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__init__.py would cause the test_**.py being installed along with the package. Most likely, this file is not needed.
| mf2.damp_type = "simple" | ||
| mf2.damp_factor = 0.7 | ||
| mf2.nvir = 4 # converge first 4 virtual bands | ||
| mf2.init_pp() |
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The init_pp and init_jk are automatically called within the scf() method, aren't they? Why do the explicitly called here? Can they be skipped?
| reduce_latvec = cell.lattice_vectors() / (2*np.pi) | ||
| kdota = dot(kpts, reduce_latvec) | ||
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| swapfile = tempfile.NamedTemporaryFile(dir=lib.param.TMPDIR) |
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Why not directly create fswap = lib.H5TmpFile(dir=lib.param.TMPDIR) ?
| If not provided, a temporary file is generated. | ||
| """ | ||
| from pyscf.pbc import scf | ||
| assert(isinstance(mf, (scf.khf.KRHF,scf.kuhf.KUHF,scf.uhf.UHF))) |
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Why does the gamma point RHF is excluded?
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| def init_jk(self, with_jk=None, ace_exx=None): | ||
| if ace_exx is None: ace_exx = self.ace_exx | ||
| return jksym(self, with_jk=with_jk, ace_exx=ace_exx, |
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similar to the init_jk in khf, the jksym function can be changed to a function with meaningful name, and the with_jk attribute can be returned
| nrho = 4 | ||
| elif xctype == "MGGA": | ||
| nrho = 5 | ||
| elif xctype is None: |
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xctype can be 'HF' in certain case.
| else: | ||
| rho_R = rhovec_R[:, 0].sum(0) | ||
| exc = dv * exc_R.dot(rho_R) | ||
| return exc, vxcvec_R |
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Is there a benefit to scale the exc value by the integral weight, here? exc and vxc have different "unit", seems misleading.
| mcc.kernel() | ||
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| pwmf = gtomf2pwmf(mf) | ||
| pwmcc = PWKRCCSD(pwmf).kernel() |
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pwkrccsd can be started from a regular pwscf.PWKRHF(cell, kpts) calculation, right? I think this "normal" usage can be demonstrated . And the conversion between the GTO-KHF can then be demonstrated, with some explanation comments.
The
pyscf.pbc.pwscfmodule provides experimental support for Hartree-Fock (HF),density functional theory (DFT), second-order Møller-Plesset perturbation theory (MP2),
and coupled cluster singles doubles (CCSD) in a plane-wave basis.
The CCECP and GTH pseudopotentials are supported for these methods,
and SG15 pseudopotentials are supported for HF and DFT calculations.
Occupation smearing and symmetry reduction of k-point meshes are implemented for HF and DFT.
@hongzhouye wrote the initial version of the plane-wave mode with Hartree-Fock, MP2, and CCSD.
Feature Overview
The following self-consistent field (SCF) calculations are supported:
Currently, the Davidson algorithm is implemented for the effective Hamiltonian diagonalization.
There are two mixing schemes for the effective potential, "Simple" and "Anderson" (DIIS).
Symmetry reduction of k-points is supported for SCF calculations, along with occupation
smearing. The default plane-wave basis set and integration grid are determined by
cell.mesh,but these can be customized using the energy cutoffs
ecut_wfandecut_rhoor by settingmeshes directly using
PWKSCF.set_meshes().The following post-SCF calculations are supported:
K-point symmetry and occupation smearing are currently not supported for post-SCF
methods. The
PWKSCF.get_cpw_virtual()method can be used to create virtualmolecular orbitals in a GTO basis for use in post-SCF calculations.
Plane-wave calculations can be performed with GTH or CCECP pseudopotentials
(or all-electron for very small atoms). There is also basic support for SG15
norm-conserving pseudopotentials. The post-SCF methods have been tested with GTH
and CCECP but not SG15, while the SCF methods have been tested with GTH, CCECP, and SG15.