added jcalc functions from ratecalculator and renamed fock_matrix to fock |
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about 15 years ago
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merged in .hgignore |
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about 15 years ago
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merged in .hgignore |
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about 15 years ago
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added hg ignore |
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about 15 years ago
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added hg ignore |
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about 15 years ago
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added the .cc file for jcalc |
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about 15 years ago
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added the .cc file for jcalc |
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about 15 years ago
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defined the structure for jcalc |
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about 15 years ago
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defined the structure for jcalc |
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about 15 years ago
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jcalc now compiles |
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about 15 years ago
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jcalc now compiles |
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about 15 years ago
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started work on jcalc, but not working yet |
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about 15 years ago
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started work on jcalc, but not working yet |
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about 15 years ago
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removed mol_pair |
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about 15 years ago
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removed mol_pair |
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about 15 years ago
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renamed the qm_molecule.cpp |
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about 15 years ago
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renamed the qm_molecule.cpp |
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about 15 years ago
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added Jcalc cfunction and renamed qm_molecule |
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about 15 years ago
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added Jcalc cfunction and renamed qm_molecule |
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about 15 years ago
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removed tests from makefile, compiles again |
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about 15 years ago
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removed tests from makefile, compiles again |
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about 15 years ago
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updated checks for tools |
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about 15 years ago
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updated checks for tools |
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about 15 years ago
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tools -> votca/tools |
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about 15 years ago
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tools -> votca/tools |
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about 15 years ago
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better format for writing out a pdb file: now each charge unit has a different label |
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about 15 years ago
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better format for writing out a pdb file: now each charge unit has a different label |
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about 15 years ago
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changed orb labels to be unsigned integers instead of int |
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over 15 years ago
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changed orb labels to be unsigned integers instead of int |
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over 15 years ago
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changed orb labels to be unsigned integers instead of int |
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over 15 years ago
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