notes

src/utils_periodic/qp2-pbc-diff.txt

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