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GAPW excited-state forces#2861

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oschuett merged 1 commit intocp2k:masterfrom
annahehn:GAPW_TDDFT
Jul 17, 2023
Merged

GAPW excited-state forces#2861
oschuett merged 1 commit intocp2k:masterfrom
annahehn:GAPW_TDDFT

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Last 2 intermediates for GAPW excited-state forces

@annahehn annahehn force-pushed the GAPW_TDDFT branch 3 times, most recently from 3e81f65 to ddf0e05 Compare July 14, 2023 12:35
QS/regtest-sccs-2/H2O_sccs_otdiis_cd5.inp
QS/regtest-lsroks/ch2o_rs.inp
QS/regtest-rtp-5/H2O-wfn-mix-dens-pulse-1.inp
QS/regtest-tddfpt-force-gapw/h2o_f01_coulomb_only.inp
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I'd really like to avoid adding new tests to this suppression list. Maybe you could try to speed them up a little bit? I saw that your using EPS_DEFAULT 1.E-30 and CUTOFF 800. Or perhaps you could reduce NSTATES?

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Dear Ole, I fully agree - I will stick to it in the future. Thanks Ole!

@oschuett oschuett merged commit 5764cc7 into cp2k:master Jul 17, 2023
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2 participants