mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-08-25 13:41:47 +02:00
notes
This commit is contained in:
parent
83d8ba91a8
commit
9843df68c4
@ -4,20 +4,13 @@
|
||||
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
|
||||
for complex data, add extra dim (size 2) and treat as real in EZFIO.cfg
|
||||
|
||||
no reuse of old provider for real part of complex arrays
|
||||
|
||||
mo_coef_complex_kpts has nonzero blocks of mo_coef_complex
|
||||
|
||||
AO 2e ints:
|
||||
see doc for map index details
|
||||
@ -26,6 +19,8 @@ AO 2e ints:
|
||||
MO 2e ints:
|
||||
similar to AO 2e ints
|
||||
maybe good idea to make map_get for two neighboring vals? (re/im parts)
|
||||
only built from 3idx (not from 4idx transform)
|
||||
|
||||
|
||||
mapping:
|
||||
changed so that all real ints (Jij, Kij, Jii) are in map2
|
||||
@ -44,6 +39,9 @@ symmetry
|
||||
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
|
||||
change to allow different numbers of frozen/virtual mos for different kpts
|
||||
for now, all kpts must have same number of aos/mos
|
||||
bitmasks for kpts?
|
||||
|
||||
ao_one_e_ints
|
||||
ao_overlap_abs for complex? <abs(i)|abs(j)> vs abs(<i|j>)
|
||||
@ -79,6 +77,7 @@ NOTES:
|
||||
if i>k, take conjugate transpose in first two dimensions
|
||||
|
||||
df_mo(:,:,mu,kjkl) = C(:,:,kj)^\dagger.df_ao(:,:,mu,kjkl).C(:,:,kl)
|
||||
(note: might need to switch j/l depending on how we decide to store this)
|
||||
|
||||
2e int compound indexing
|
||||
number of unique 4-tuples with 8-fold symmetry is a8(n)=n*(n+1)*(n^2+n+2)/8
|
||||
|
Loading…
Reference in New Issue
Block a user