PTEROSOR/QuantumPackage
10
0
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-11-13 17:43:50 +01:00
Code Releases Activity

notes

Browse Source
This commit is contained in:
Kevin Gasperich 2020-01-29 14:55:04 -06:00
parent 40abfb368a
commit 15f441819e
1 changed files with 0 additions and 8 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

8
src/utils_periodic/qp2-pbc-diff.txt
View File

@ -23,16 +23,11 @@ mo_basis
scf
finish complex DIIS
finish ao_two_e_integral_{alpha,beta}_complex (need reverse index?)
finish extrapolate_Fock_matrix_complex
finish eigenvectors_Fock_matrix_AO_complex
mo_two_e_ints
not started
done:
mo_one_e_ints
make separate providers for real/imag/complex parts for periodic
@ -341,9 +336,6 @@ src/scf_utils/roothaan_hall_scf_complex.irp.f
subroutine Roothaan_Hall_SCF_complex
similar to real
has soft_touch mo_coef_complex and call to save_mos (see other notes on real/imag parts)
subroutine extrapolate_Fock_matrix_complex
TODO: check variable types?
complex scratch is being used in dsysvx, should be real
src/scf_utils/scf_density_matrix_ao_complex.irp.f
complex versions of providers