dft

ciderpress.pyscf.dft.make_cider_calc(ks, mlfunc, xmix=1.0, xc=None, xkernel=None, ckernel=None, mlfunc_format=None, nlc_coeff=None, nldf_init=None, sdmx_init=None, rhocut=None)

Decorate the PySCF DFT object ks with a CIDER functional mlfunc. If xc, xkernel, ckernel, and xmix are not specified, the equivalent of HF with CIDER in place of EXX is performed. The XC energy is

If CIDER is X only:

E_xc = xmix * E_x^CIDER + (1-xmix) * xkernel + ckernel + xc

If CIDER is X + C:

E_xc = xmix * E_xc^CIDER + (1-xmix) * (xkernel + ckernel) + xc

NOTE: Only GGA-level XC functionals can be used with GGA-level

(orbital-independent) CIDER functionals currently.

Parameters:

  • ks (pyscf.dft.KohnShamDFT) – DFT object

  • mlfunc (MappedXC, MappedXC2, str) – CIDER exchange functional or file name

  • xmix (float) – Fraction of CIDER exchange used.

  • xc (str or None) – If specified, this semi-local XC code is evaluated and added to the total XC energy.

  • xkernel (str or None) – Semi-local X code in libxc. Scaled by (1-xmix).

  • ckernel (str or None) – Semi-local C code in libxc.

  • mlfunc_format (str or None) – ‘joblib’ or ‘yaml’, specifies the format of mlfunc if it is a string corresponding to a file name. If unspecified, infer from file extension and raise error if file type cannot be determined.

  • nlc_coeff (tuple or None) – VV10 coefficients. If None, VV10 term is not evaluated.

  • nldf_init (PySCFNLDFInitializer)

  • sdmx_init (PySCFSDMXInitializer)

  • rhocut (float)

Returns:

A decorated Kohn-Sham object for performing a CIDER calculation.