pyscf.pbc.dft.multigrid package#

Submodules#

pyscf.pbc.dft.multigrid.multigrid module#

Multigrid to compute DFT integrals

class pyscf.pbc.dft.multigrid.multigrid.MultiGridNumInt(cell)[source]#

Bases: StreamObject, LibXCMixin

build()[source]#

cache_xc_kernel(cell, grids, xc_code, mo_coeff, mo_occ, spin=0, kpts=None, max_memory=2000)[source]#

cache_xc_kernel1(cell, grids, xc_code, dm, spin=0, kpts=None, max_memory=2000)[source]#

get_j(dm, hermi=1, kpts=None, kpts_band=None, omega=None)[source]#

get_jk(dm, hermi=1, kpts=None, kpts_band=None, with_j=True, with_k=True, omega=None, exxdiv='ewald')[source]#

get_nuc(kpts=None)#

get_pp(kpts=None, max_memory=4000)#: Get the periodic pseudopotential nuc-el AO matrix, with G=0 removed.

get_rho(cell, dm, grids, kpts=array([[0., 0., 0.]]), max_memory=2000)[source]#

get_vxc(cell, grids, xc_code, dms, spin=0, relativity=0, hermi=1, kpts=None, kpts_band=None, max_memory=2000, with_j=False, return_j=False, verbose=None)#: Evaluate RKS/UKS XC functional and potential matrix. See nr_rks() and nr_uks() for more details.

nr_nlc_vxc(cell, grids, xc_code, dms, relativity=0, hermi=1, kpts=None, kpts_band=None, max_memory=2000, verbose=None)[source]#

nr_rks(cell, grids, xc_code, dm_kpts, relativity=0, hermi=1, kpts=None, kpts_band=None, max_memory=2000, verbose=None)[source]#

nr_rks_fxc(cell, grids, xc_code, dm0, dms, relativity=0, hermi=0, rho0=None, vxc=None, fxc=None, kpts=None, max_memory=2000, verbose=None)[source]#

nr_rks_fxc_st(cell, grids, xc_code, dm0, dms_alpha, hermi=1, singlet=True, rho0=None, vxc=None, fxc=None, kpts=None, max_memory=2000, verbose=None)[source]#

nr_uks(cell, grids, xc_code, dm_kpts, relativity=0, hermi=1, kpts=None, kpts_band=None, max_memory=2000, verbose=None)[source]#

nr_uks_fxc(cell, grids, xc_code, dm0, dms, relativity=0, hermi=0, rho0=None, vxc=None, fxc=None, kpts=None, max_memory=2000, verbose=None)[source]#

nr_vxc(cell, grids, xc_code, dms, spin=0, relativity=0, hermi=1, kpts=None, kpts_band=None, max_memory=2000, with_j=False, return_j=False, verbose=None)[source]#: Evaluate RKS/UKS XC functional and potential matrix. See nr_rks() and nr_uks() for more details.

range_coulomb(omega)#: Creates a temporary density fitting object for RSH-DF integrals. In this context, only LR or SR integrals for mol and auxmol are computed.

reset(cell=None)[source]#

to_gpu(out=None)#: Convert a method to its corresponding GPU variant, and recursively converts all attributes of a method to cupy objects or gpu4pyscf objects.

pyscf.pbc.dft.multigrid.multigrid.NumInt#: alias of MultiGridNumInt

pyscf.pbc.dft.multigrid.multigrid.cache_xc_kernel(mydf, xc_code, mo_coeff, mo_occ, spin=0, kpts=None)[source]#

pyscf.pbc.dft.multigrid.multigrid.cache_xc_kernel1(mydf, xc_code, dm, spin=0, kpts=None)[source]#: Compute the 0th order density, Vxc and fxc. They can be used in TDDFT, DFT hessian module etc.

pyscf.pbc.dft.multigrid.multigrid.eval_mat(cell, weights, shls_slice=None, comp=1, hermi=0, xctype='LDA', kpts=None, mesh=None, offset=None, submesh=None)[source]#

pyscf.pbc.dft.multigrid.multigrid.eval_rho(cell, dm, shls_slice=None, hermi=0, xctype='LDA', kpts=None, mesh=None, offset=None, submesh=None, ignore_imag=False, out=None)[source]#

Collocate the real density (opt. gradients) on the real-space grid.

Kwargs:

ignore_image :: The output density is assumed to be real if ignore_imag=True.

pyscf.pbc.dft.multigrid.multigrid.get_j_kpts(mydf, dm_kpts, hermi=1, kpts=array([[0., 0., 0.]]), kpts_band=None)[source]#

Get the Coulomb (J) AO matrix at sampled k-points.

Args:

dm_kpts(nkpts, nao, nao) ndarray or a list of (nkpts,nao,nao) ndarray: Density matrix at each k-point. If a list of k-point DMs, eg, UHF alpha and beta DM, the alpha and beta DMs are contracted separately.

kpts : (nkpts, 3) ndarray

Kwargs:

kpts_band(3,) ndarray or (*,3) ndarray: A list of arbitrary “band” k-points at which to evalute the matrix.

Returns:

vj : (nkpts, nao, nao) ndarray or list of vj if the input dm_kpts is a list of DMs

pyscf.pbc.dft.multigrid.multigrid.get_nuc(mydf, kpts=None)[source]#

pyscf.pbc.dft.multigrid.multigrid.get_pp(mydf, kpts=None, max_memory=4000)[source]#: Get the periodic pseudopotential nuc-el AO matrix, with G=0 removed.

pyscf.pbc.dft.multigrid.multigrid.get_rho(mydf, dm, kpts=None)[source]#: Density in real space

pyscf.pbc.dft.multigrid.multigrid.multi_grids_tasks(cell, fft_mesh=None, verbose=None)[source]#

pyscf.pbc.dft.multigrid.multigrid.multi_grids_tasks_for_ke_cut(cell, fft_mesh=None, verbose=None)[source]#

pyscf.pbc.dft.multigrid.multigrid.multi_grids_tasks_for_rcut(cell, fft_mesh=None, verbose=None)[source]#

pyscf.pbc.dft.multigrid.multigrid.multigrid(mf)#: Use MultiGridNumInt to replace the default FFTDF integration method in the DFT object.

pyscf.pbc.dft.multigrid.multigrid.multigrid_fftdf(mf)[source]#: Use MultiGridNumInt to replace the default FFTDF integration method in the DFT object.

pyscf.pbc.dft.multigrid.multigrid.nr_rks(mydf, xc_code, dm_kpts, hermi=1, kpts=None, kpts_band=None, with_j=False, return_j=False, verbose=None)[source]#

Compute the XC energy and RKS XC matrix at sampled k-points. multigrid version of function pbc.dft.numint.nr_rks.

Args:

dm_kpts(nkpts, nao, nao) ndarray or a list of (nkpts,nao,nao) ndarray: Density matrix at each k-point.

kpts : (nkpts, 3) ndarray

Kwargs:

kpts_band(3,) ndarray or (*,3) ndarray: A list of arbitrary “band” k-points at which to evalute the matrix.

Returns:

exc : XC energy nelec : number of electrons obtained from the numerical integration veff : (nkpts, nao, nao) ndarray

or list of veff if the input dm_kpts is a list of DMs

vj(nkpts, nao, nao) ndarray: or list of vj if the input dm_kpts is a list of DMs

pyscf.pbc.dft.multigrid.multigrid.nr_rks_fxc(mydf, xc_code, dm0, dms, hermi=0, with_j=False, rho0=None, vxc=None, fxc=None, kpts=None, verbose=None)[source]#: multigrid version of function pbc.dft.numint.nr_rks_fxc

pyscf.pbc.dft.multigrid.multigrid.nr_rks_fxc_st(mydf, xc_code, dm0, dms_alpha, hermi=1, singlet=True, rho0=None, vxc=None, fxc=None, kpts=None, with_j=False, verbose=None)[source]#: multigrid version of function pbc.dft.numint.nr_rks_fxc_st

pyscf.pbc.dft.multigrid.multigrid.nr_uks(mydf, xc_code, dm_kpts, hermi=1, kpts=None, kpts_band=None, with_j=False, return_j=False, verbose=None)[source]#

Compute the XC energy and UKS XC matrix at sampled k-points. multigrid version of function pbc.dft.numint.nr_uks

Args:

dm_kpts(nkpts, nao, nao) ndarray or a list of (nkpts,nao,nao) ndarray: Density matrix at each k-point.

kpts : (nkpts, 3) ndarray

Kwargs:

kpts_band(3,) ndarray or (*,3) ndarray: A list of arbitrary “band” k-points at which to evalute the matrix.

Returns:

exc : XC energy nelec : number of electrons obtained from the numerical integration veff : (2, nkpts, nao, nao) ndarray

or list of veff if the input dm_kpts is a list of DMs

vj(nkpts, nao, nao) ndarray: or list of vj if the input dm_kpts is a list of DMs

pyscf.pbc.dft.multigrid.multigrid.nr_uks_fxc(mydf, xc_code, dm0, dms, hermi=0, with_j=False, rho0=None, vxc=None, fxc=None, kpts=None, verbose=None)[source]#: multigrid version of function pbc.dft.numint.nr_uks_fxc

pyscf.pbc.dft.multigrid.multigrid_pair module#

class pyscf.pbc.dft.multigrid.multigrid_pair.MultiGridNumInt(cell)[source]#

Bases: MultiGridNumInt

Base class for multigrid DFT (version 2).

Attributes:

task_listTaskList instance: Task list recording which primitive basis function pairs need to be considered.
vpplocG_part1ndarray: Long-range part of the local pseudopotential represented in the reciprocal space. It is cached to reduce cost.
rhoGndarray: Electronic density represented in the reciprocal space. It is cached in nuclear gradient calculations to reduce cost.

cache_xc_kernel = NotImplemented#

cache_xc_kernel1 = NotImplemented#

get_nuc(kpts=None, deriv=0)#

get_nuc_ip1(kpts=None)#

get_nuc_nuc_grad(dm, kpts=None)#

get_pp(kpts=None, return_full=False)[source]#

Return the GTH pseudopotential (PP) matrix in AO basis, with contribution from G=0 removed.

By default, the returned PP includes the short-range part of the local potential and the non-local potential. The long-range part of the local potential is cached as vpplocG_part1, which is the reciprocal space representation, to be added to the electron density Coulomb potential for computing the Coulomb matrix. In order to get the full PP matrix, set return_full to True.

Kwargs:

return_full: bool: If True, the returned PP also contains the long-range part. Default is False.

get_rho = NotImplemented#

get_veff_ip1(dm, xc_code=None, kpts=None, kpts_band=None, spin=0)[source]#

get_vpploc_part1_ip1(kpts=array([[0., 0., 0.]]))#

ke_ratio = 3.0#

property ngrids#

nr_rks(cell, grids, xc_code, dm_kpts, relativity=0, hermi=1, kpts=None, kpts_band=None, max_memory=2000, verbose=None)[source]#

nr_rks_fxc = NotImplemented#

nr_rks_fxc_st = NotImplemented#

nr_uks(cell, grids, xc_code, dm_kpts, relativity=0, hermi=1, kpts=None, kpts_band=None, max_memory=2000, verbose=None)[source]#

nr_uks_fxc = NotImplemented#

ntasks = 4#

rel_cutoff = 20.0#

reset(cell=None)[source]#

vpploc_part1_nuc_grad(dm, kpts=array([[0., 0., 0.]]), atm_id=None, precision=None)#

pyscf.pbc.dft.multigrid.multigrid_pair.eval_mat(cell, weights, task_list, shls_slice=None, comp=1, hermi=0, deriv=0, xctype='LDA', kpts=None, grid_level=None, dimension=None, mesh=None, cell1=None, shls_slice1=None, a=None)[source]#

pyscf.pbc.dft.multigrid.multigrid_pair.eval_rho(cell, dm, task_list, shls_slice=None, hermi=0, xctype='LDA', kpts=None, dimension=None, cell1=None, shls_slice1=None, a=None, ignore_imag=False)[source]#

Collocate density (and gradients) on the real-space grid.

The two sets of Gaussian basis functions can be different.

Returns:

rho: RS_Grid object: Densities on real space multigrids.

pyscf.pbc.dft.multigrid.multigrid_pair.get_nuc(mydf, kpts=None, deriv=0)[source]#

pyscf.pbc.dft.multigrid.multigrid_pair.get_nuc_ip1(mydf, kpts=None)[source]#

pyscf.pbc.dft.multigrid.multigrid_pair.get_nuc_nuc_grad(mydf, dm, kpts=None)[source]#

pyscf.pbc.dft.multigrid.multigrid_pair.get_veff_ip1(mydf, dm_kpts, xc_code=None, kpts=array([[0., 0., 0.]]), kpts_band=None, spin=0)[source]#

pyscf.pbc.dft.multigrid.multigrid_pair.multi_grids_tasks(cell, ke_cutoff=None, hermi=0, ntasks=4, ke_ratio=3.0, rel_cutoff=20.0)[source]#

pyscf.pbc.dft.multigrid.multigrid_pair.nr_rks(mydf, xc_code, dm_kpts, hermi=1, kpts=None, kpts_band=None, with_j=False, return_j=False, verbose=None)[source]#

Compute the XC energy and RKS XC matrix using the multigrid algorithm.

pyscf.pbc.dft.multigrid.pp module#

pyscf.pbc.dft.multigrid.pp.fake_cell_vloc_part1(cell, atm_id=None, precision=None)[source]#: Generate fakecell for the long-range term of the local part of the GTH pseudo-potential. Also stores the atomic radii. Differs from pp_int.fake_cell_vloc(cell, cn=0) in the normalization factors.

pyscf.pbc.dft.multigrid.pp.get_pp_loc_part1_gs(cell, Gv)[source]#

pyscf.pbc.dft.multigrid.pp.get_vpploc_part1_ip1(mydf, kpts=array([[0., 0., 0.]]))[source]#

pyscf.pbc.dft.multigrid.pp.make_rho_core(cell, mesh=None, precision=None, atm_id=None)[source]#

pyscf.pbc.dft.multigrid.pp.vpploc_part1_nuc_grad(mydf, dm, kpts=array([[0., 0., 0.]]), atm_id=None, precision=None)[source]#

pyscf.pbc.dft.multigrid package#

Submodules#

pyscf.pbc.dft.multigrid.multigrid module#

pyscf.pbc.dft.multigrid.multigrid_pair module#

pyscf.pbc.dft.multigrid.pp module#

pyscf.pbc.dft.multigrid.utils module#

Module contents#