mirror of https://github.com/QMCPACK/qmcpack.git
26 lines
871 B
Plaintext
26 lines
871 B
Plaintext
generate.sh can be used to generate the wavefunction and all the input files
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for any amount of H2O molecules sitting far apart on a line.
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It starts from the H2O example with orbitals generated from Gamess.
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Since there are only 4 orbitals occupied, we took only the first 4 listed in file band1-4.
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Each water molecule contributes 4 orbitals by filling the molecular orbital coefficients
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of its basis with band 1-4 and other basis with zero.
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For the initial electron configuration, 4 electrons are placed around each water molecule.
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MIN_SIZE is the minimal number of molecules.
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MAX_SIZE is the maximal number of molecules.
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DIS is the distance between molecules, in bohr as QMCPACK.
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The following files are taken by generate.sh
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elec_down_pos
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elec_up_pos
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atom_pos
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band0
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band1
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band2
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band3
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band4
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H2O.empty.wfs.xml
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H2O.empty.ptcl.xml
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dmc_no/v0/v1.dat are the reference data.
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