| リビジョン | f2d31207ef7645b481fbeba3734d678a5c33915f (tree) |
|---|---|
| 日時 | 2018-03-12 23:29:48 |
| 作者 | toshinagata1964 <toshinagata1964@a2be...> |
| コミッター | toshinagata1964 |
More options in Create GAMESS dialog.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@611 a2be9bc6-48de-4e38-9406-05402d4bc13c
Scripts/gamess.rb (diff)
memo.txt (diff)| @@ -916,6 +916,9 @@ class Molecule | ||
| 916 | 916 | h = (hash["STATPT"] ||= Hash.new) |
| 917 | 917 | h["NSTEP"] ||= "400" |
| 918 | 918 | h["OPTTOL"] ||= "1.0E-06" |
| 919 | + if hash["eliminate_freedom"] == 0 | |
| 920 | + h["PROJCT"] ||= ".F." | |
| 921 | + end | |
| 919 | 922 | |
| 920 | 923 | h = (hash["SYSTEM"] ||= Hash.new) |
| 921 | 924 | h["MEMDDI"] ||= "0" |
| @@ -946,6 +949,17 @@ class Molecule | ||
| 946 | 949 | h["PTSEL"] ||= "CONNOLLY" |
| 947 | 950 | end |
| 948 | 951 | |
| 952 | + if (hash["include_nbo"] || 0) != 0 | |
| 953 | + h = (hash["NBO"] ||= Hash.new) | |
| 954 | + s = "" | |
| 955 | + ["nao", "nbo", "nho", "nlmo", "pnao", "pnbo", "pnho", "pnlmo"].each { |nao| | |
| 956 | + if (hash[nao] || 0) != 0 | |
| 957 | + s += " f" + nao + " ao" + nao | |
| 958 | + end | |
| 959 | + } | |
| 960 | + h[s] = "" | |
| 961 | + end | |
| 962 | + | |
| 949 | 963 | if fname |
| 950 | 964 | fp = File.open(fname, "wb") |
| 951 | 965 | else |
| @@ -1089,7 +1103,7 @@ class Molecule | ||
| 1089 | 1103 | dft_desc = ["B3LYP"] |
| 1090 | 1104 | dft_internal = ["B3LYP"] |
| 1091 | 1105 | |
| 1092 | - defaults = {"scftype"=>0, "runtype"=>0, "charge"=>"0", "mult"=>"1", | |
| 1106 | + defaults = {"scftype"=>0, "runtype"=>0, "use_internal"=>1, "eliminate_freedom"=>1, "charge"=>"0", "mult"=>"1", | |
| 1093 | 1107 | "basis"=>4, "use_secondary_basis"=>0, "secondary_elements"=>"", |
| 1094 | 1108 | "secondary_basis"=>8, "esp"=>0, "ncpus"=>"1"} |
| 1095 | 1109 |
| @@ -1208,14 +1222,16 @@ class Molecule | ||
| 1208 | 1222 | set_global_settings("gamess.postfix_script", h["postfix"]) |
| 1209 | 1223 | end |
| 1210 | 1224 | end |
| 1225 | + nbos = ["nao", "nbo", "nho", "nlmo", "pnao", "pnbo", "pnho", "pnlmo"] | |
| 1211 | 1226 | layout(4, |
| 1212 | 1227 | item(:text, :title=>"SCF type"), |
| 1213 | 1228 | item(:popup, :subitems=>["RHF", "ROHF", "UHF"], :tag=>"scftype"), |
| 1214 | 1229 | item(:text, :title=>"Run type"), |
| 1215 | 1230 | item(:popup, :subitems=>["Energy", "Property", "Optimize"], :tag=>"runtype", |
| 1216 | 1231 | :action=>lambda { |it| set_attr("use_internal", :enabled=>(it[:value] == 2)) } ), |
| 1217 | - | |
| 1218 | - item(:checkbox, :title=>"Use internal coordinates for structure optimization", :tag=>"use_internal"), | |
| 1232 | + item(:checkbox, :title=>"Use internal coordinates for structure optimization", :tag=>"use_internal"), | |
| 1233 | + -1, -1, -1, | |
| 1234 | + item(:checkbox, :title=>"Eliminate translation and rotational degrees of freedom", :tag=>"eliminate_freedom"), | |
| 1219 | 1235 | -1, -1, -1, |
| 1220 | 1236 | |
| 1221 | 1237 | item(:text, :title=>"Charge"), |
| @@ -1259,7 +1275,25 @@ class Molecule | ||
| 1259 | 1275 | item(:checkbox, :title=>"Calculate electrostatic potential (ESP)", :tag=>"esp"), |
| 1260 | 1276 | -1, -1, -1, |
| 1261 | 1277 | |
| 1262 | - item(:line), | |
| 1278 | + item(:line), | |
| 1279 | + -1, -1, -1, | |
| 1280 | + | |
| 1281 | + item(:checkbox, :title=>"Include NBO instructions", :tag=>"include_nbo", | |
| 1282 | + :action=>lambda { |it| | |
| 1283 | + flag = (it[:value] != 0) | |
| 1284 | + nbos.each { |nbo| set_attr(nbo, :enabled=>flag) } | |
| 1285 | + }), | |
| 1286 | + -1, -1, -1, | |
| 1287 | + item(:checkbox, :title=>"NAO", :tag=>"nao"), | |
| 1288 | + item(:checkbox, :title=>"NBO", :tag=>"nbo"), | |
| 1289 | + item(:checkbox, :title=>"NHO", :tag=>"nho"), | |
| 1290 | + item(:checkbox, :title=>"NLMO", :tag=>"nlmo"), | |
| 1291 | + item(:checkbox, :title=>"PNAO", :tag=>"pnao"), | |
| 1292 | + item(:checkbox, :title=>"PNBO", :tag=>"pnbo"), | |
| 1293 | + item(:checkbox, :title=>"PNHO", :tag=>"pnho"), | |
| 1294 | + item(:checkbox, :title=>"PNLMO", :tag=>"pnlmo"), | |
| 1295 | + | |
| 1296 | + item(:line), | |
| 1263 | 1297 | -1, -1, -1, |
| 1264 | 1298 | |
| 1265 | 1299 | item(:checkbox, :title=>"Execute GAMESS on this machine", :tag=>"execute_local", |
| @@ -1322,6 +1356,9 @@ class Molecule | ||
| 1322 | 1356 | set_attr("executable_path", :enabled=>(values["execute_local"] == 1)) |
| 1323 | 1357 | set_attr("select_path", :enabled=>(values["execute_local"] == 1)) |
| 1324 | 1358 | set_attr("ncpus", :enabled=>(values["execute_local"] == 1)) |
| 1359 | + nbos.each { |nao| | |
| 1360 | + set_attr(nao, :enabled=>(values["include_nbo"] == 1)) | |
| 1361 | + } | |
| 1325 | 1362 | } |
| 1326 | 1363 | hash.each_pair { |key, value| |
| 1327 | 1364 | next if key == :status |
| @@ -727,3 +727,4 @@ Win: crash caused by the 'missing DLL' problems was fixed. | ||
| 727 | 727 | Win: document_home is modified to use the Windows API, instead of hard-coded path (which was wrong on Windows Vista and later). |
| 728 | 728 | Win: "backquote" method was not working well. |
| 729 | 729 | Win: when the program is started twice, the second invocation was causing crash. Hopefully fixed. |
| 730 | + |
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