Differences between revisions 7 and 8

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.

Examples:

$xuanyuan
Direct
Shcwarz
$end

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

Examples:

$xuanyuan
Rs
 0.33
$end

Scalar is a keyword to turn on scalar relativistic effects using sf-X2C (Heff=3) by default.

Other options for Heff are (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

xxx

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

xxx

xxx

Filename	Description	Format

-  ⇤ ← Revision 7 as of 2014-03-19 05:29:20 → 
  Size: 1775
  Editor: 10
  Comment:
+   ← Revision 8 as of 2014-03-19 05:30:06 → ⇥
  Size: 1799
  Editor: 10
  Comment:
-Deletions are marked like this.
+Additions are marked like this.
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-Heff = 0, nonrelativistic; 1, sf-ZORA; 2, sf-IORA; 3/4, sf-X2C; 5, sf-X2C+so-DKH3 (spin-free)
+Other options for Heff are (0, nonrelativistic; 1, sf-ZORA; 2, sf-IORA; 3/4, sf-X2C; 5, sf-X2C+so-DKH3 (spin-free))