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location: Diff for "Ground-state geometric derivatives"
Differences between revisions 4 and 6 (spanning 2 versions)
⇤ ← Revision 4 as of 2014-09-27 05:19:06 →
Size: 182
Editor: 162
Comment:
← Revision 6 as of 2014-09-27 05:21:28 → ⇥
Size: 636
Editor: 162
Comment:
Deletions are marked like this. Additions are marked like this.
Line 4: Line 4:
Input:
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Output:

{{{

  Gradient contribution from Tot-egrad
     1 0.000000000000000 0.000000000009605 0.016324357105389
     2 -0.014288857657464 0.000000000000041 -0.008162158586718
     3 0.014288857657466 0.000000000000038 -0.008162158586718
  Sum of gradient contribution from Tot-egrad
              0.000000000000002 0.000000000009685 0.000000039931952

}}}

Ground-state geometric derivatives

Ground-state gradients

Input: 

$resp
GEOM
norder
1
method
1
$end

Output: 

  Gradient contribution from Tot-egrad
     1        0.000000000000000        0.000000000009605        0.016324357105389
     2       -0.014288857657464        0.000000000000041       -0.008162158586718
     3        0.014288857657466        0.000000000000038       -0.008162158586718
  Sum of gradient contribution from Tot-egrad
              0.000000000000002        0.000000000009685        0.000000039931952

Ground-state hessians

Not implemented yet.

Ground-state geometric derivatives (last edited 2014-09-27 06:24:06 by 162)