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notes
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@ -4,20 +4,13 @@
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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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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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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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for complex data, add extra dim (size 2) and treat as real in EZFIO.cfg
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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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no reuse of old provider for real part of complex arrays
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either read from disk or obtain via AO-to-MO transformation
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mo_coef_complex_kpts has nonzero blocks of mo_coef_complex
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AO 2e ints:
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AO 2e ints:
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see doc for map index details
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see doc for map index details
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@ -26,6 +19,8 @@ AO 2e ints:
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MO 2e ints:
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MO 2e ints:
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similar to AO 2e ints
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similar to AO 2e ints
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maybe good idea to make map_get for two neighboring vals? (re/im parts)
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maybe good idea to make map_get for two neighboring vals? (re/im parts)
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only built from 3idx (not from 4idx transform)
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mapping:
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mapping:
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changed so that all real ints (Jij, Kij, Jii) are in map2
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changed so that all real ints (Jij, Kij, Jii) are in map2
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@ -44,6 +39,9 @@ symmetry
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restructure arrays?
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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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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 1e ints could also be handled in same way as mo 1e ints
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change to allow different numbers of frozen/virtual mos for different kpts
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for now, all kpts must have same number of aos/mos
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bitmasks for kpts?
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ao_one_e_ints
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ao_one_e_ints
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ao_overlap_abs for complex? <abs(i)|abs(j)> vs abs(<i|j>)
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ao_overlap_abs for complex? <abs(i)|abs(j)> vs abs(<i|j>)
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@ -79,6 +77,7 @@ NOTES:
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if i>k, take conjugate transpose in first two dimensions
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if i>k, take conjugate transpose in first two dimensions
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df_mo(:,:,mu,kjkl) = C(:,:,kj)^\dagger.df_ao(:,:,mu,kjkl).C(:,:,kl)
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df_mo(:,:,mu,kjkl) = C(:,:,kj)^\dagger.df_ao(:,:,mu,kjkl).C(:,:,kl)
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(note: might need to switch j/l depending on how we decide to store this)
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2e int compound indexing
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2e int compound indexing
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number of unique 4-tuples with 8-fold symmetry is a8(n)=n*(n+1)*(n^2+n+2)/8
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number of unique 4-tuples with 8-fold symmetry is a8(n)=n*(n+1)*(n^2+n+2)/8
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