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Adapt regtest threshold

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abussy 2022-07-15 12:59:59 +02:00 • committed by Augustin Bussy
parent 5bb27df03c
commit c2e362352c
2 changed files with 1 additions and 7 deletions
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6
src/hfx_admm_utils.F
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@ -219,12 +219,6 @@ CONTAINS
IF (dft_control%qs_control%gapw .OR. dft_control%qs_control%gapw_xc) &
CALL init_admm_gapw(qs_env)
!TODO: go over the whole code and find where some ADMM specific actions are done, see if they
! should be moved (e.g. ADMM overlap derivatives and such) (look for TODOs)
!TODO: allow for ADMM without HFX, then force no GGA exchange correction and no HFX calculation
!TODO: or talk to Juerg first options: one ADMM per HF section (but hard to change current logic)
! one ADMM overall, but allow for no HF
! ADMM neighbor lists and overlap matrices
CALL admm_init_hamiltonians(admm_env, qs_env)

2
tests/QS/regtest-hfx-ri/TEST_FILES
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@ -1,4 +1,4 @@
H2O-hfx-coulomb.inp 1 1.0E-11 -75.96344485612131
H2O-hfx-coulomb.inp 1 5.0E-11 -75.96344485612131
H2O-hfx-identity.inp 1 1.0E-10 -76.00818468795198
H2O-hfx-periodic-ri-truncated.inp 1 1.0E-11 -66.82684206238447
H2O-hybrid-b3lyp.inp 1 1.0E-12 -76.15902937273455