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29 lines
795 B
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29 lines
795 B
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===================
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import_integrals_ao
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===================
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Module to read all the integrals in the |AO| basis from files (all in atomic units).
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The following files are required:
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- :file:`S.qp` : overlap integrals
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- :file:`T.qp` : kinetic integrals
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- :file:`V.qp` : electron-nucleus potential integrals
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- :file:`P.qp` : pseudo-potential integrals
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- :file:`W.qp` : electron repulsion integrals
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If present, the :file:`E.qp` file, should contain the nuclear repulsion energy.
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In all the other files, there is one integral per line and for the one-electron integral
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$\int \chi_i(r) \hat{O} \chi_j(r) dr$, the format is
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i j value
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and for two electron integral the format uses the physicists' convention,
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$\int \chi_i(r_1) \chi_j(r_2) \hat{O} \chi_k(r_1) \chi_l(r_2) dr$:
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i j k l value
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