| Révision | 7556c716dd980009fc3840602d17935127201fb2 (tree) |
|---|---|
| l'heure | 2011-07-06 10:57:12 |
| Auteur | Mikiya Fujii <mikiya.fujii@gmai...> |
| Commiter | Mikiya Fujii |
Howto write input for CIS is modified.
git-svn-id: https://svn.sourceforge.jp/svnroot/molds/MolDS/trunk@110 1136aad2-a195-0410-b898-f5ea1d11b9d8
doc/README.txt (diff)| @@ -62,15 +62,16 @@ How to Write Input-files: | ||
| 62 | 62 | -options |
| 63 | 63 | "davidson", "active_occ", "active_vir", and "nstates" are prepared as options. |
| 64 | 64 | |
| 65 | + "davidson" should be set as "yes" or "no". | |
| 66 | + Default value is "yes". | |
| 67 | + | |
| 65 | 68 | "active_occ" ("active_vir") is set to the number of occupied (virtual) orbitals |
| 66 | 69 | if user set "active_occ" ("active_vir") to be greater than the number of occupied (virtual) orbitals. |
| 67 | - "nstates" is valid for the Davidson algorithm only, hence "nstates" is set to "active_occ*active_vir" | |
| 68 | - without the Davidson algorithem. | |
| 70 | + Default value of "active_occ" is 10. Default value of "active_vir" is 10. | |
| 69 | 71 | |
| 70 | - Default value of "davidson" is "yes".(One can select "yes" or "no" for option "davidson".) | |
| 71 | - Default value of "active_occ" is 10. | |
| 72 | - Default value of "active_vir" is 10. | |
| 73 | - Default value of "nstates" is 5. | |
| 72 | + "nstates" is valid for the Davidson algorithm only, hence "nstates" is set to "active_occ*active_vir" | |
| 73 | + in direct CIS algorithm (without the Davidson algorithem). | |
| 74 | + Default value of "nstates" is 5 for the Davidson algorithem. | |
| 74 | 75 | |
| 75 | 76 | E.g. |
| 76 | 77 | CIS |
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