Differences between revisions 2 and 4 (spanning 2 versions)

Xuanyuan

Contents

Xuanyuan is used to calculate one electron and two electron integrals. It is named after Chinese ancestor Xuanyuan Huangdi.

General keywords

Ask for integral direct calculations.

Used with direct, ask for Schwarz equality prescreening.

Set maximum memory used in integral calculation. For example: 512MW and 4GW. MW is 1024**2 words. GW is 1024**3 words.

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-=== Keyword1 ===
+=== Direct ===
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+Ask for integral direct calculations.
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-=== Keyword2 ===
+=== Schwarz ===
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+Used with direct, ask for Schwarz equality prescreening.
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+=== Maxmem ===
{{{#!wiki
Set maximum memory used in integral calculation.  For example: 512MW and 4GW. MW is 1024**2 words. GW is 1024**3 words.
}}}