• R/O
  • SSH
  • HTTPS

molby: Commit


Commit MetaInfo

Revision611 (tree)
Time2018-03-12 23:29:48
Authortoshinagata1964

Log Message

More options in Create GAMESS dialog.

Change Summary

Incremental Difference

--- trunk/Scripts/gamess.rb (revision 610)
+++ trunk/Scripts/gamess.rb (revision 611)
@@ -916,6 +916,9 @@
916916 h = (hash["STATPT"] ||= Hash.new)
917917 h["NSTEP"] ||= "400"
918918 h["OPTTOL"] ||= "1.0E-06"
919+ if hash["eliminate_freedom"] == 0
920+ h["PROJCT"] ||= ".F."
921+ end
919922
920923 h = (hash["SYSTEM"] ||= Hash.new)
921924 h["MEMDDI"] ||= "0"
@@ -946,6 +949,17 @@
946949 h["PTSEL"] ||= "CONNOLLY"
947950 end
948951
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+
949963 if fname
950964 fp = File.open(fname, "wb")
951965 else
@@ -1089,7 +1103,7 @@
10891103 dft_desc = ["B3LYP"]
10901104 dft_internal = ["B3LYP"]
10911105
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",
10931107 "basis"=>4, "use_secondary_basis"=>0, "secondary_elements"=>"",
10941108 "secondary_basis"=>8, "esp"=>0, "ncpus"=>"1"}
10951109
@@ -1208,6 +1222,7 @@
12081222 set_global_settings("gamess.postfix_script", h["postfix"])
12091223 end
12101224 end
1225+ nbos = ["nao", "nbo", "nho", "nlmo", "pnao", "pnbo", "pnho", "pnlmo"]
12111226 layout(4,
12121227 item(:text, :title=>"SCF type"),
12131228 item(:popup, :subitems=>["RHF", "ROHF", "UHF"], :tag=>"scftype"),
@@ -1214,8 +1229,9 @@
12141229 item(:text, :title=>"Run type"),
12151230 item(:popup, :subitems=>["Energy", "Property", "Optimize"], :tag=>"runtype",
12161231 :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"),
12191235 -1, -1, -1,
12201236
12211237 item(:text, :title=>"Charge"),
@@ -1259,7 +1275,25 @@
12591275 item(:checkbox, :title=>"Calculate electrostatic potential (ESP)", :tag=>"esp"),
12601276 -1, -1, -1,
12611277
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),
12631297 -1, -1, -1,
12641298
12651299 item(:checkbox, :title=>"Execute GAMESS on this machine", :tag=>"execute_local",
@@ -1322,6 +1356,9 @@
13221356 set_attr("executable_path", :enabled=>(values["execute_local"] == 1))
13231357 set_attr("select_path", :enabled=>(values["execute_local"] == 1))
13241358 set_attr("ncpus", :enabled=>(values["execute_local"] == 1))
1359+ nbos.each { |nao|
1360+ set_attr(nao, :enabled=>(values["include_nbo"] == 1))
1361+ }
13251362 }
13261363 hash.each_pair { |key, value|
13271364 next if key == :status
--- trunk/memo.txt (revision 610)
+++ trunk/memo.txt (revision 611)
@@ -727,3 +727,4 @@
727727 Win: document_home is modified to use the Windows API, instead of hard-coded path (which was wrong on Windows Vista and later).
728728 Win: "backquote" method was not working well.
729729 Win: when the program is started twice, the second invocation was causing crash. Hopefully fixed.
730+
Show on old repository browser