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Expand file tree Collapse file tree Original file line number Diff line number Diff line change @@ -35,7 +35,7 @@ Lines beginning with the `#` symbol are ignored during input parsing.
3535
3636##### Type of the simulation
3737
38- ` run_type [sp|grad|hess|opt|md|gtest] `
38+ ` run_type [sp|grad|hess|opt|md|efield|elpot| gtest|etest ] `
3939
4040` sp ` - single point energy calculation.
4141
@@ -49,6 +49,8 @@ Lines beginning with the `#` symbol are ignored during input parsing.
4949
5050` efield ` - compute and print electric field on all atoms.
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52+ ` elpot ` - compute and print electrostatic potential on all atoms.
53+
5254` gtest ` - compute and compare numerical and analytical gradients.
5355
5456` etest ` - compute and compare total energy.
@@ -65,9 +67,9 @@ Default value: `sp`
6567
6668` rotmat ` - Coordinates of the center of mass and rotation matrix.
6769
68- Default value: ` xyzabc `
70+ Default value: ` points `
6971
70- See fragment input specification for more details.
72+ See fragment input specification for more details. ATTENTION: default changed to "points" from "xyzabc" in version 1.7.3!
7173
7274##### Energy terms for EFP computation
7375
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