CombiningParticlePotentialParsing
|
Last change
on this file since ff4fff9 was e3c4c5, checked in by Frederik Heber <heber@…>, 10 years ago |
|
MpqcParser additionally allows to save optimization jobs.
- this is enabled via a new flag "jobtype" that can be either Default or
Optimization.
- also storing "checkpoint = no" per default for all mpqc input files. This is
a safety measures such that no old checkpoint files are used that reside in
the same folder accidentally. This is especially important for fragment
files.
- TESTFIX: changed all regression tests comparing against .in files, added
new checkpoint statement.
- TESTFIX: changed unit test ParserMpqcUnitTest in the same manner.
|
-
Property mode
set to
100644
|
|
File size:
539 bytes
|
| Rev | Line | |
|---|
| [c0e28c] | 1 | % Created by MoleCuilder
|
|---|
| 2 | mpqc: (
|
|---|
| [e3c4c5] | 3 | checkpoint = no
|
|---|
| [c0e28c] | 4 | savestate = no
|
|---|
| 5 | do_gradient = yes
|
|---|
| 6 | mole<MBPT2>: (
|
|---|
| 7 | basis = $:basis
|
|---|
| 8 | molecule = $:molecule
|
|---|
| 9 | memory = 16000000
|
|---|
| 10 | reference<CLHF>: (
|
|---|
| 11 | maxiter = 1000
|
|---|
| 12 | basis = $:basis
|
|---|
| 13 | molecule = $:molecule
|
|---|
| 14 | memory = 16000000
|
|---|
| 15 | )
|
|---|
| 16 | )
|
|---|
| 17 | )
|
|---|
| 18 | molecule<Molecule>: (
|
|---|
| 19 | unit = angstrom
|
|---|
| 20 | { atoms geometry } = {
|
|---|
| [e9dc19] | 21 | O [ -0.506 0 0 ]
|
|---|
| 22 | H [ 0.253 0 0.504 ]
|
|---|
| 23 | H [ 0.253 0 -0.504 ]
|
|---|
| 24 | O [ 1.494 0 0 ]
|
|---|
| 25 | H [ 2.253 0 0.504 ]
|
|---|
| 26 | H [ 2.253 0 -0.504 ]
|
|---|
| [c0e28c] | 27 | }
|
|---|
| 28 | )
|
|---|
| 29 | basis<GaussianBasisSet>: (
|
|---|
| 30 | name = "3-21G"
|
|---|
| 31 | molecule = $:molecule
|
|---|
| 32 | )
|
|---|
Note:
See
TracBrowser
for help on using the repository browser.
