|
Last change
on this file since fe02bf was 78d5b2, checked in by Frederik Heber <heber@…>, 13 years ago |
|
Added Undo/Redo capability to LoadAction.
- Added cloning of FormatParser_Parameters before the file is loaded such that
FormatParser (here only MpqcParser) is returned to original state.
- Additionally, we just store molecule's id and the file's prefix and suffix in
the undo state.
- TESTCHANGE: Removed XFAIL's from all Parser load's Undo/Redo tests.
|
-
Property mode
set to
100644
|
|
File size:
395 bytes
|
| Line | |
|---|
| 1 | % Created by MoleCuilder
|
|---|
| 2 | mpqc: (
|
|---|
| 3 | savestate = no
|
|---|
| 4 | do_gradient = yes
|
|---|
| 5 | mole<MBPT2>: (
|
|---|
| 6 | basis = $:basis
|
|---|
| 7 | molecule = $:molecule
|
|---|
| 8 | memory = 16000000
|
|---|
| 9 | reference<CLHF>: (
|
|---|
| 10 | maxiter = 1000
|
|---|
| 11 | basis = $:basis
|
|---|
| 12 | molecule = $:molecule
|
|---|
| 13 | memory = 16000000
|
|---|
| 14 | )
|
|---|
| 15 | )
|
|---|
| 16 | )
|
|---|
| 17 | molecule<Molecule>: (
|
|---|
| 18 | unit = angstrom
|
|---|
| 19 | { atoms geometry } = {
|
|---|
| 20 | }
|
|---|
| 21 | )
|
|---|
| 22 | basis<GaussianBasisSet>: (
|
|---|
| 23 | name = "3-21G"
|
|---|
| 24 | molecule = $:molecule
|
|---|
| 25 | )
|
|---|
Note:
See
TracBrowser
for help on using the repository browser.
