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notes
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@ -1,10 +1,38 @@
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compare master-features_periodic
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694df1d6498767c9b130dadf0e0cbd585d10d348
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8bfcfe8f21762aacd95bbeccb1c3c1d2f847cca3
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2e integrals printed from pyscf are in physicists' notation
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mo energies from pyscf include ewald correction; in qp we just fold that into the nuclear repulsion
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this may need to change for addition/removal of electrons (shift in enuc depends on number of electrons)
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mo_coef is not used in the periodic part of the code
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use mo_coef_{real,imag,complex}
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real and imag only used for I/O
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mo_save routines handle this correctly (put real,imag parts of mo_coef_complex into two dble buffers; use ezfio_set to save real,imag parts to disk)
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AO 1e ints:
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reuse old (real) provider as real part of ints
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added new provider (double precision) for imag parts (mostly just for I/O?)
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added new provider (complex) for real+i*imag
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MO 1e ints:
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don't reuse old (real) provider for real part of ints
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three linked providers (real,imag,complex) for each array of MO 1e ints
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either read from disk or obtain via AO-to-MO transformation
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AO 2e ints:
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see doc for map index details
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see src/hartree_fock/fock_matrix_hf_complex.irp.f for example of iterating over values in map
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TODO:
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symmetry
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add provider for kconserv
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restructure arrays?
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mo coef and mo 1e ints already separate from real part of code (easy to add extra dimension)
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ao 1e ints could also be handled in same way as mo 1e ints
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ao_ints
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reverse index
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ao_overlap_abs for complex
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ao_integrals_n_e_per_atom_complex?
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not implemented for periodic:
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@ -14,8 +42,6 @@ ao_ints
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[ double precision, ao_two_e_integral_schwartz,(ao_num,ao_num) ]
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compute_ao_integrals_jl
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scf
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finish ao_two_e_integral_{alpha,beta}_complex (need reverse index?)
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mo_two_e_ints
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not started
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