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open-shell-pbhf_simple-sigmaK-and-sigmaM
de92e8a4
·
UHF non-symmetric start guess possible
·
Jan 29, 2024
pbhf-development-update
db7f078e
·
started on polarizability test with perturbation - Does not converge
·
Jan 28, 2024
gchf-active-space-order-and-print-occupations
4a697497
·
correct Y[1]
·
Jan 24, 2024
open-shell-pbhf
82fbc9f3
·
added some debug prints to the trust region solver
·
Sep 13, 2023
open-shell-pbhf-bath-only-a
b036af18
·
no P and Q matrices for system, diagonal M system and initialized bath
·
Aug 04, 2023
mpi_omp_cc3
1bb0c604
·
format_end in abstract_out_file
·
Mar 05, 2023
uhf-trust-region
d2e37b59
·
created tests for atomic doublet, energy and molecular triplet
·
Mar 04, 2023
uhf-trust-region-debug
e7fdaee7
·
UHF trust region in place
·
Feb 06, 2023
os-pbhf
a7f45b7f
·
Sarai's routines, working for singlet, not triplet
·
Feb 02, 2023
uhf_ls_sarai
ebd5d2aa
·
siagonalize_symmetric and not diagonalize deneralized
·
Feb 01, 2023
master
protected
f6e97d69
·
Merge branch 'libint_extract' into 'development'
·
Dec 14, 2022
gchf-active-space
1509b1bd
·
restart?
·
Dec 12, 2022
trust-region-printer-errors
03b590c7
·
changes
·
Dec 12, 2022
gchf-new-hessian-from-old-one
24f0d398
·
electron spread to electron width
·
Jul 12, 2022
debug-hessian-micros
6032b9a0
·
a lot of debugging statements in linear davidson
·
Jun 13, 2022
gchf_new_formulation_of_energy
a4282215
·
obs note factor 2 removed from gradient
·
Jun 08, 2022
gchf-project-inside-davidson
c8420e5e
·
fixed abs statement in project redundant rotations
·
Jun 06, 2022
gchf-two-start-vectors-davidson
283fcfae
·
two start vectors
·
Jun 02, 2022
gchf-sarai-remove-assumption-on-antisymmetry
99a86502
·
now I think no assumption on sym. Still correct analytical for regular HF, and...
·
May 25, 2022
debug-hessian_gchf
1ca2d828
·
second order packed Hessian
·
May 23, 2022
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