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# Energy model for the mica2 # see http://www.eecs.harvard.edu/~shnayder/ptossim/ for details # Lines starting with '#' are comments # Format: KEY\s+VALUE # Unless otherwise specified, VALUE is a cur

function Eh = historyupdate(Eh,Ev,t,T) % Temperature & Energy history update method supplied with SA Tools. % Copyright (c) 2002, by Richard Frost and Frost Concepts. % See http://www.frostconcepts

function loglik = bethe_free_energy(engine, evidence) % BETHE_FREE_ENERGY Compute Bethe free energy approximation to the log likelihood % loglik = bethe_free_energy(engine, evidence) % % The Bethe fre

function loglik = bethe_free_energy(engine, evidence) % BETHE_FREE_ENERGY Compute Bethe free energy approximation to the log likelihood % loglik = bethe_free_energy(engine, evidence) % % The Bethe fre

/* $Log$ Revision 1.15 2004/06/26 03:50:14 markster Merge source cleanups (bug #1911) Revision 1.14 2003/02/12 13:59:15 matteo mer feb 12 14:56:57 CET 2003 Revision 1.1.1.1 2003/02/12 13:59:15

nproc = 2 molecule = $:ch2 coor = $:symcoor message = $:message1 basis_matrixkit = $:replmatrixkit %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% % % molecular energy % % can be CLSCF, HSOSSCF, OSSSC

test_basis: 6-31G* test_method: mp2 test_symmetry: c2v test_calc: energy opt test_fzc: 0 1 test_fzv: 0 1 restart: no checkpoint: no label: water mp2 test series molecule: O 0.000000000 0 0.369

test_basis: STO-3G 6-311G** test_method: scf mp2 test_symmetry: c2v c2 c1 test_calc: energy opt restart: no checkpoint: no label: water test series molecule: O 0.000000000 0 0.369372944 H 0

test_basis: cc-pVDZ cc-pVDZ test_auxbasis: cc-pVDZ aug-cc-pVDZ test_method: mp2-r12/a mp2-r12/a' test_symmetry: c2v test_calc: energy test_fzc: 0 1 restart: no checkpoint: no label: water mp2-r12 t

method: generic gradient: no