NMAXFOCKAE and LMAXFOCKAE: Difference between revisions
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{{DEF|LMAXFOCKAE|-1|for Hartree-Fock and hybrid functionals | 4 | for post DFT methods}} | {{DEF|LMAXFOCKAE|-1|for Hartree-Fock and hybrid functionals | 4 | for post DFT methods}} | ||
Description: | Description: '''NMAXFOCKAE''' and '''LMAXFOCKAE''' determine whether | ||
the overlap densities in the Fock exchange and correlated wave function methods are accurately reconstructed on the plane wave grid. This flag generally only applies to the Fock-exchange part as well as many-body | |||
post DFT methods (GW, RPA, MP2, etc.). | |||
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Revision as of 19:20, 14 March 2017
NMAXFOCKAE = 1|2
| Default: NMAXFOCKAE | = 1 |
LMAXFOCKAE = [integer]
| Default: LMAXFOCKAE | = -1 | for Hartree-Fock and hybrid functionals |
| = 4 | for post DFT methods |
Description: NMAXFOCKAE and LMAXFOCKAE determine whether the overlap densities in the Fock exchange and correlated wave function methods are accurately reconstructed on the plane wave grid. This flag generally only applies to the Fock-exchange part as well as many-body post DFT methods (GW, RPA, MP2, etc.).