##master-page:HelpTemplate
##master-date:Unknown-Date
#format wiki
#language en
#Please change following line to BDF module name


= Xuanyuan =


<<TableOfContents(4)>>

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


== General keywords ==
=== Direct ===
{{{#!wiki
Ask for integral direct calculations. 
}}}

=== Schwarz ===
{{{#!wiki
Used with direct, ask for Schwarz equality prescreening.
}}}
Examples:
{{{
$xuanyuan
Direct
Shcwarz
$end
}}}


=== Maxmem ===
{{{#!wiki
Set maximum memory used in integral calculation.   Unit can be MW and GW, i.e. Mega Words and Giga Words
}}}

Examples: 
{{{
$xuanyuan
Maxmem
  512MW 
$end
}}}

=== RS ===
{{{#!wiki
  Range separation ERIs required. 
  No default value. Suggested value: 0.33.
}}}

Examples: 
{{{
$xuanyuan
Rs
 0.33
$end
}}}

=== Scalar & Heff ===
{{{#!wiki
Scalar is a keyword to turn on scalar relativistic effects using sf-X2C (Heff=3) by default.
Heff = 0, nonrelativistic; 1, sf-ZORA; 2, sf-IORA; 3/4, sf-X2C; 5, sf-X2C+so-DKH3 (spin-free)
}}}

Examples:
{{{
$xuanyuan
scalar
heff
3
$end
}}}

=== Socint & Hsoc ===
{{{#!wiki
xxx
}}}

=== Cholesky ===
{{{#!wiki
  The following line contains a string and a float number.
  Set method and threshold of ERI Cholesky decomposition.
  S-CD for standard CD. 1c-CD for one center Cholesky decomposition.
}}}

Examples:
{{{
$xuanyuan
Cholesky
  S-CD 1.d-5
$end
}}}

== Expert keywords ==
=== Keyword3 ===
{{{#!wiki
xxx
}}}

=== Keyword4 ===
{{{#!wiki
xxx
}}}

= Depend Files =

|| Filename || Description || Format ||
||          ||             ||        ||

= Examples =