LCPQ/qp2
9
1
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-23 03:53:29 +01:00
Code Releases Activity

notes

Browse Source
This commit is contained in:
Kevin Gasperich 2020-02-19 12:37:37 -06:00
parent 83d8ba91a8
commit 9843df68c4
1 changed files with 11 additions and 12 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

23
src/utils_complex/qp2-pbc-diff.txt
View File

@ -4,20 +4,13 @@
mo energies from pyscf include ewald correction; in qp we just fold that into the nuclear repulsion 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) 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: for complex data, add extra dim (size 2) and treat as real in EZFIO.cfg
don't reuse old (real) provider for real part of ints
three linked providers (real,imag,complex) for each array of MO 1e ints no reuse of old provider for real part of complex arrays
either read from disk or obtain via AO-to-MO transformation
mo_coef_complex_kpts has nonzero blocks of mo_coef_complex
AO 2e ints: AO 2e ints:
see doc for map index details see doc for map index details
@ -26,6 +19,8 @@ AO 2e ints:
MO 2e ints: MO 2e ints:
similar to AO 2e ints similar to AO 2e ints
maybe good idea to make map_get for two neighboring vals? (re/im parts) maybe good idea to make map_get for two neighboring vals? (re/im parts)
only built from 3idx (not from 4idx transform)
mapping: mapping:
changed so that all real ints (Jij, Kij, Jii) are in map2 changed so that all real ints (Jij, Kij, Jii) are in map2
@ -44,6 +39,9 @@ symmetry
restructure arrays? restructure arrays?
mo coef and mo 1e ints already separate from real part of code (easy to add extra dimension) 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 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_one_e_ints
ao_overlap_abs for complex? <abs(i)|abs(j)> vs abs(<i|j>) 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 if i>k, take conjugate transpose in first two dimensions
df_mo(:,:,mu,kjkl) = C(:,:,kj)^\dagger.df_ao(:,:,mu,kjkl).C(:,:,kl) 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 2e int compound indexing
number of unique 4-tuples with 8-fold symmetry is a8(n)=n*(n+1)*(n^2+n+2)/8 number of unique 4-tuples with 8-fold symmetry is a8(n)=n*(n+1)*(n^2+n+2)/8