FRACTION |
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| FRACTION 1.0
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| The fraction of Hartree-Fock to add to the total energy. 1.0 implies standard Hartree-Fock if used with XC_FUNCTIONAL NONE. NOTE: In a mixed potential calculation this should be set to 1.0, otherwise all parts are multiplied with this factor.
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| This optional keyword expects a real. Default value: 1.0000000000000000E+00
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TREAT_LSD_IN_CORE |
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| TREAT_LSD_IN_CORE TRUE
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| Determines how spin denisities are taken into account. If true, the beta spin density is included via a second in core call. If false, alpha and beta spins are done in one shot
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| This optional keyword expects a logical. Default value: F
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PW_HFX |
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| PW_HFX FALSE
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| Compute the Hartree-Fock energy also in the plane wave basis.The value is ignored, and intended for debugging only.
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| This optional keyword expects a logical |
| This keyword behaves as a switch T
. Default value: F
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PW_HFX_BLOCKSIZE |
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| PW_HFX_BLOCKSIZE 20
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| Improve the performance of pw_hfx at the cost of some additional memory by storing the realspace representation of PW_HFX_BLOCKSIZE states.
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| This optional keyword expects an integer. Default value: 20
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