Candidate_v1.7.1
stable
v1.7.1
| Rev | Line | |
|---|
| [0b990d] | 1 | #!ccaffeine bootstrap file.
|
|---|
| 2 | # ------- don't change anything ABOVE this line.-------------
|
|---|
| 3 | path set %LIBGENERIC%
|
|---|
| 4 | path append %LIBSC%
|
|---|
| 5 |
|
|---|
| 6 | repository get-global Chemistry.Chemistry_MoleculeFactory
|
|---|
| 7 | repository get-global MPQC.Chemistry_QC_ModelFactory
|
|---|
| 8 | repository get-global MPQC.SimpleDriver
|
|---|
| 9 |
|
|---|
| 10 | create Chemistry.Chemistry_MoleculeFactory molfactory
|
|---|
| 11 | create MPQC.Chemistry_QC_ModelFactory mpqcfactory
|
|---|
| 12 | create MPQC.SimpleDriver driver
|
|---|
| 13 |
|
|---|
| 14 | connect driver ModelFactory mpqcfactory ModelFactory
|
|---|
| 15 | connect mpqcfactory MoleculeFactory molfactory MoleculeFactory
|
|---|
| 16 |
|
|---|
| 17 | parameter mpqcfactory configure basis STO-3G
|
|---|
| 18 | parameter mpqcfactory configure theory HF
|
|---|
| 19 | parameter mpqcfactory configure molecule_filename %SCREF%/ccafe_h2o.xyz
|
|---|
| 20 | parameter driver configure do_gradient false
|
|---|
| 21 |
|
|---|
| 22 | go driver go
|
|---|
| 23 |
|
|---|
| 24 | disconnect driver ModelFactory mpqcfactory ModelFactory
|
|---|
| 25 | disconnect mpqcfactory MoleculeFactory molfactory MoleculeFactory
|
|---|
| 26 |
|
|---|
| 27 | remove molfactory
|
|---|
| 28 | remove mpqcfactory
|
|---|
| 29 | remove driver
|
|---|
| 30 |
|
|---|
| 31 | create Chemistry.Chemistry_MoleculeFactory molfactory
|
|---|
| 32 | create MPQC.Chemistry_QC_ModelFactory mpqcfactory
|
|---|
| 33 | create MPQC.SimpleDriver driver
|
|---|
| 34 |
|
|---|
| 35 | connect driver ModelFactory mpqcfactory ModelFactory
|
|---|
| 36 | connect mpqcfactory MoleculeFactory molfactory MoleculeFactory
|
|---|
| 37 |
|
|---|
| 38 | parameter mpqcfactory configure basis STO-3G
|
|---|
| 39 | parameter mpqcfactory configure theory HF
|
|---|
| 40 | parameter mpqcfactory configure molecule_filename %SCREF%/ccafe_h2o.xyz
|
|---|
| 41 | parameter driver configure do_gradient false
|
|---|
| 42 |
|
|---|
| 43 | go driver go
|
|---|
| 44 |
|
|---|
| 45 | disconnect driver ModelFactory mpqcfactory ModelFactory
|
|---|
| 46 | disconnect mpqcfactory MoleculeFactory molfactory MoleculeFactory
|
|---|
| 47 |
|
|---|
| 48 | remove molfactory
|
|---|
| 49 | remove mpqcfactory
|
|---|
| 50 | remove driver
|
|---|
| 51 |
|
|---|
| 52 | exit
|
|---|
Note:
See
TracBrowser
for help on using the repository browser.
