// // mbptr12test.cc // // Copyright (C) Edward Valeev // // Author: Edward Valeev // Maintainer: EV // // This file is part of the SC Toolkit. // // The SC Toolkit is free software; you can redistribute it and/or modify // it under the terms of the GNU Library General Public License as published by // the Free Software Foundation; either version 2, or (at your option) // any later version. // // The SC Toolkit is distributed in the hope that it will be useful, // but WITHOUT ANY WARRANTY; without even the implied warranty of // MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the // GNU Library General Public License for more details. // // You should have received a copy of the GNU Library General Public License // along with the SC Toolkit; see the file COPYING.LIB. If not, write to // the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA. // // The U.S. Government is granted a limited license as per AL 91-7. // #ifdef HAVE_CONFIG_H #include #endif #include #include #include #include #include #include #include #include #include #include #include #include #include #include #include #include #include using namespace std; using namespace sc; // Force linkages: #ifndef __PIC__ static ForceLink fl0a; static ForceLink fl0e; static ForceLink fl6; static ForceLink fl7; # ifdef HAVE_SYSV_IPC # include static ForceLink fl8; # endif static ForceLink fl9; # ifdef HAVE_NX_H # include static ForceLink fl10; # endif #endif Ref tim; Ref grp; static Ref init_mp(const Ref& keyval) { // if we are on a paragon then use a ParagonMessageGrp // otherwise read the message group from the input file grp << keyval->describedclassvalue("message"); if (grp.nonnull()) MessageGrp::set_default_messagegrp(grp); else grp = MessageGrp::get_default_messagegrp(); Ref debugger; debugger << keyval->describedclassvalue(":debug"); // Let the debugger know the name of the executable and the node if (debugger.nonnull()) { debugger->set_exec("mbptr12test"); debugger->set_prefix(grp->me()); debugger->debug("curt is a hog"); } tim = new ParallelRegionTimer(grp,"mbptr12test",1,0); RegionTimer::set_default_regiontimer(tim); SCFormIO::set_printnode(0); SCFormIO::init_mp(grp->me()); //SCFormIO::set_debug(1); SCFormIO::setindent(ExEnv::out0(), 2); SCFormIO::setindent(cerr, 2); return grp; } main(int argc, char**argv) { const char *input = (argc > 1)? argv[1] : SRCDIR "/mbptr12test.in"; const char *keyword = (argc > 2)? argv[2] : "mole"; const char *optkeyword = (argc > 3)? argv[3] : "opt"; // open keyval input Ref rpkv(new ParsedKeyVal(input)); init_mp(rpkv); tim->enter("input"); if (rpkv->exists("matrixkit")) { Ref kit; kit << rpkv->describedclassvalue("matrixkit"); SCMatrixKit::set_default_matrixkit(kit); } struct stat sb; Ref mole; if (stat("mbptr12test.ckpt",&sb)==0 && sb.st_size) { StateInBin si("mbptr12test.ckpt"); // opt << SavableState::restore_state(si); // mole << opt->function(); } else { mole << rpkv->describedclassvalue(keyword); } tim->exit("input"); if (mole.nonnull()) { ExEnv::out0() << indent << "energy: " << mole->energy() << endl; if (mole->value_implemented()) { ExEnv::out0() << indent << scprintf("value of mole is %20.15f\n\n", mole->energy()); } mole->print(ExEnv::out0()); } StateOutBin so("mbptr12test.wfn"); SavableState::save_state(mole.pointer(),so); tim->print(ExEnv::out0()); tim = 0; grp = 0; RegionTimer::set_default_regiontimer(0); MessageGrp::set_default_messagegrp(0); return 0; } ///////////////////////////////////////////////////////////////////////////// // Local Variables: // mode: c++ // c-file-style: "CLJ-CONDENSED" // End: