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regtest-admm-1
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regtest-admm-2
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2021-03-11 20:06:46 +01:00 |
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regtest-admm-3
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Relax tolerance slightly
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2021-04-03 10:40:04 +02:00 |
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regtest-admm-4
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Remove tabs and trailing spaces
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regtest-admm-dm
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2021-03-11 20:06:46 +01:00 |
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regtest-admm-gapw
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GAPW/GPAW_XC (#2178)
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2022-07-01 22:59:42 +02:00 |
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regtest-admm-libxc
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Add LibXC equivalents to ADMM exchange potentials (#1972)
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2022-03-03 10:05:38 +01:00 |
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regtest-admm-qps
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Adjust tolerance of CH4-ADMMS-stress-tensor-analytical.inp
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2021-05-13 13:16:03 +02:00 |
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regtest-all-electron
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regtest-almo-1
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regtest-almo-2
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regtest-almo-eda
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regtest-almo-md
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regtest-almo-strong
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regtest-almo-trustr
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regtest-as
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2021-03-11 20:06:46 +01:00 |
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regtest-as-1
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Bug-fixes and upgrades to the Active Space Module
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2020-12-18 09:14:16 +01:00 |
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regtest-bs
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Remove tabs and trailing spaces
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2021-03-11 20:06:46 +01:00 |
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regtest-cdft-1
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Remove MAP_CONSISTENT from all regtests
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2020-02-14 16:16:30 +01:00 |
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regtest-cdft-2
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Remove MAP_CONSISTENT from all regtests
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2020-02-14 16:16:30 +01:00 |
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regtest-cdft-3
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Remove tabs and trailing spaces
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2021-03-11 20:06:46 +01:00 |
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regtest-cdft-3-1
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Remove MAP_CONSISTENT from all regtests
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2020-02-14 16:16:30 +01:00 |
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regtest-cdft-4-1
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Remove tabs and trailing spaces
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2021-03-11 20:06:46 +01:00 |
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regtest-cdft-4-2
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Remove MAP_CONSISTENT from all regtests
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2020-02-14 16:16:30 +01:00 |
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regtest-cdft-4-3
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Remove tabs and trailing spaces
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2021-03-11 20:06:46 +01:00 |
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regtest-cdft-5
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Remove MAP_CONSISTENT from all regtests
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2020-02-14 16:16:30 +01:00 |
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regtest-cdft-diag
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Adjust 42 thresholds for i386
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2020-12-10 10:59:24 +01:00 |
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regtest-cdft-hirshfeld
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CDFT forces based on Hirshfeld partitioning of the electron density (#2111)
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2022-05-17 16:21:06 +02:00 |
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regtest-cdft-hirshfeld-2
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CDFT forces based on Hirshfeld partitioning of the electron density (#2111)
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2022-05-17 16:21:06 +02:00 |
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regtest-cdft-hirshfeld-3
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CDFT forces based on Hirshfeld partitioning of the electron density (#2111)
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2022-05-17 16:21:06 +02:00 |
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regtest-chi-1
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do_regtest: Make reference values mandatory
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2020-01-28 12:07:44 +01:00 |
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regtest-corr_dipm
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TDDFT Forces (beta version) (#1670)
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2021-10-11 18:13:50 +02:00 |
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regtest-dcdr
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Add analytical derivatives of MO coefficients wrt nuclear coordinates
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2021-11-17 15:21:58 +01:00 |
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regtest-debug-1
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Adjust tolerances
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2022-03-04 12:36:28 +01:00 |
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regtest-debug-2
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TDDFT Forces (beta version) (#1670)
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2021-10-11 18:13:50 +02:00 |
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regtest-debug-3
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TDDFT Forces (beta version) (#1670)
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2021-10-11 18:13:50 +02:00 |
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regtest-debug-4
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TDDFT Forces (beta version) (#1670)
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2021-10-11 18:13:50 +02:00 |
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regtest-debug-5
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TDDFPT| fix HFX energy and forces
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2022-04-15 19:13:19 +02:00 |
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regtest-dft-filtermat
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Remove tabs and trailing spaces
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2021-03-11 20:06:46 +01:00 |
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regtest-dft-vdw-corr-1
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2021-03-11 20:06:46 +01:00 |
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regtest-dft-vdw-corr-2
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Fix some recent issues (#1469)
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2021-04-14 13:22:20 +02:00 |
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regtest-dft-vdw-corr-3
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Remove tabs and trailing spaces
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2021-03-11 20:06:46 +01:00 |
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regtest-dm-ls-scf-1
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Adjust 20 thresholds due to new collocate implementation
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2020-06-25 18:39:53 +02:00 |
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regtest-dm-ls-scf-2
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Remove tabs and trailing spaces
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2021-03-11 20:06:46 +01:00 |
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regtest-dm-ls-scf-3
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regtest-dm-ls-scf-4
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2021-03-11 20:06:46 +01:00 |
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regtest-double-hybrid-1
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regtest-double-hybrid-2
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Remove tabs and trailing spaces
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2021-03-11 20:06:46 +01:00 |
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regtest-double-hybrid-3
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Remove tabs and trailing spaces
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2021-03-11 20:06:46 +01:00 |
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regtest-double-hybrid-grad
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MP2: Improve communication and memory management (#2137)
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2022-05-30 14:30:05 +02:00 |
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regtest-double-hybrid-grad-laplace
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MP2: Improve communication and memory management (#2137)
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2022-05-30 14:30:05 +02:00 |
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regtest-double-hybrid-grad-meta
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MP2: Add more solvers (#2142)
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2022-06-02 13:24:12 +02:00 |
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regtest-double-hybrid-grad-numer
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MP2: Improve communication and memory management (#2137)
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2022-05-30 14:30:05 +02:00 |
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regtest-double-hybrid-grad-numer-meta
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Split test directory (#2147)
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2022-06-06 17:45:56 +02:00 |
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regtest-double-hybrid-stress
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MP2: Improve communication and memory management (#2137)
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2022-05-30 14:30:05 +02:00 |
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regtest-double-hybrid-stress-laplace
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MP2: Improve communication and memory management (#2137)
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2022-05-30 14:30:05 +02:00 |
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regtest-double-hybrid-stress-meta
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MP2: Improve communication and memory management (#2137)
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2022-05-30 14:30:05 +02:00 |
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regtest-double-hybrid-stress-numer
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MP2: Improve communication and memory management (#2137)
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2022-05-30 14:30:05 +02:00 |
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regtest-double-hybrid-stress-numer-laplace
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MP2: Improve communication and memory management (#2137)
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2022-05-30 14:30:05 +02:00 |
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regtest-double-hybrid-stress-numer-meta
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MP2: Improve communication and memory management (#2137)
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2022-05-30 14:30:05 +02:00 |
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regtest-ec
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Several small updates (#1916)
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2022-01-31 12:25:48 +01:00 |
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regtest-ec-force
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Adjust tolerances of H2O-meta-combine.inp, CH_grad_admm_none.inp, and N2_t14.inp
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2022-04-01 15:34:05 +02:00 |
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regtest-ec-force-meta
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Enable 1st order stress tensors and 2nd order forces with Laplace-dependent functionals
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2022-03-04 12:36:28 +01:00 |
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regtest-elpa
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Add keyword EPS_CHECK_DIAG to global section
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2021-05-05 09:38:22 +02:00 |
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regtest-elpa-2
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Exp radius (#913)
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2020-05-13 20:43:17 +02:00 |
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regtest-elpa-qr
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Recover old test type
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2021-05-09 15:49:17 +02:00 |
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regtest-embed
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Remove tabs and trailing spaces
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2021-03-11 20:06:46 +01:00 |
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regtest-epr-1
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TDDFT Forces (beta version) (#1670)
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2021-10-11 18:13:50 +02:00 |
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regtest-epr-2
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TDDFT Forces (beta version) (#1670)
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2021-10-11 18:13:50 +02:00 |
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regtest-fftw
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Exp radius (#913)
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2020-05-13 20:43:17 +02:00 |
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regtest-gapw
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Adjust threshold of H2O-gapw-all_localize_crazy_noortho.inp
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2022-02-07 16:51:58 +01:00 |
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regtest-gapw-1
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LSD and G-space mixing (#1719)
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2021-11-02 12:23:58 +01:00 |
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regtest-gapw-2
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Add unit option
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2022-05-02 09:12:36 +02:00 |
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regtest-gapw-3
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Remove tabs and trailing spaces
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2021-03-11 20:06:46 +01:00 |
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regtest-gapw-4
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Added option in TP-XAS: write a full restart file from the XAS-SCF (#1958)
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2022-02-23 14:14:58 +01:00 |
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regtest-gapw_xc
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GAPW/GPAW_XC (#2178)
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2022-07-01 22:59:42 +02:00 |
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regtest-gpw-1
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Several small updates (#1916)
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2022-01-31 12:25:48 +01:00 |
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regtest-gpw-2-1
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Remove tabs and trailing spaces
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2021-03-11 20:06:46 +01:00 |
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regtest-gpw-2-2
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Refactor xc package (#2003)
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2022-03-14 13:54:52 +01:00 |
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regtest-gpw-2-3
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Adjust tolerance of QS/regtest-gpw-2-3/hcn_meta_chaincoord.inp (#1470)
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2021-04-16 17:35:36 +02:00 |
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regtest-gpw-3
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Disable check of interatomic distances completely in tests with ghost atoms at atomic positions
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2021-10-22 18:52:44 +02:00 |
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regtest-gpw-4
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[grid] Add hip backend
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2021-06-29 19:41:18 +02:00 |
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regtest-gpw-5
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Adjust tolerance
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2021-11-20 14:52:06 +01:00 |
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regtest-gpw-6-2
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Remove tabs and trailing spaces
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2021-03-11 20:06:46 +01:00 |
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regtest-gpw-6-3
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LSD and G-space mixing (#1719)
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2021-11-02 12:23:58 +01:00 |
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regtest-gpw-6-4
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Remove tabs and trailing spaces
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2021-03-11 20:06:46 +01:00 |
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regtest-gpw-7
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Remove tabs and trailing spaces
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2021-03-11 20:06:46 +01:00 |
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regtest-gpw-8
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Adjust threshold of QS/regtest-gpw-8/si8_broy_dav_t300.inp
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2021-03-15 13:48:12 +01:00 |
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regtest-gpw-9
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Speedup NEWTON-X regtests
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2022-06-08 11:37:09 +02:00 |
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regtest-grid
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Adjust threshold of simple_non-ortho_grid_dgemm.inp
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2021-03-15 13:48:12 +01:00 |
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regtest-gw
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k-points for the GW self-energy (#2073)
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2022-04-19 10:39:43 +02:00 |
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regtest-gw-cubic
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4-center Hartree-Fock and ADMM for exchange self-energy in GW+kpoints
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2022-06-06 11:03:09 +02:00 |
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regtest-gw-ic-model
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Change input structure of wavefunction correlation section (#806)
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2020-03-09 15:27:12 +01:00 |
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regtest-gw-kpoints
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4-center Hartree-Fock and ADMM for exchange self-energy in GW+kpoints
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2022-06-06 11:03:09 +02:00 |
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regtest-gw2x
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Remove tabs and trailing spaces
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2021-03-11 20:06:46 +01:00 |
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regtest-hf-3c
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Remove tabs and trailing spaces
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2021-03-11 20:06:46 +01:00 |
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regtest-hfx
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Adjust tolerances
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2022-05-11 13:57:23 +02:00 |
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regtest-hfx-2
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Exp radius (#913)
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2020-05-13 20:43:17 +02:00 |
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regtest-hfx-block
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Remove tabs and trailing spaces
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2021-03-11 20:06:46 +01:00 |
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regtest-hfx-bug-1
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do_regtest: Make reference values mandatory
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2020-01-28 12:07:44 +01:00 |
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regtest-hfx-periodic
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only sum over neighbor cells if periodic boundary conditions are (#2136)
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2022-05-28 21:27:07 +02:00 |
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regtest-hfx-ri
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Adjust tolerance
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2021-11-26 11:28:05 +01:00 |
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regtest-hfx-ri-2
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RI_HFX| fix stress tensor bug
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2022-03-22 14:16:49 +01:00 |
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regtest-hfx-stress
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Remove tabs and trailing spaces
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2021-03-11 20:06:46 +01:00 |
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regtest-hfx-wfn-fitting
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Remove SRLDA functional
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2021-05-14 00:06:29 +02:00 |
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regtest-hirshfeld
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Exp radius (#913)
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2020-05-13 20:43:17 +02:00 |
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regtest-hole-funct
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Remove tabs and trailing spaces
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2021-03-11 20:06:46 +01:00 |
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regtest-hybrid-1
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Remove tabs and trailing spaces
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2021-03-11 20:06:46 +01:00 |
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regtest-hybrid-2
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Remove tabs and trailing spaces
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2021-03-11 20:06:46 +01:00 |
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regtest-hybrid-3
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Remove tabs and trailing spaces
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2021-03-11 20:06:46 +01:00 |
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regtest-hybrid-4
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Remove tabs and trailing spaces
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2021-03-11 20:06:46 +01:00 |
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regtest-kg
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Remove tabs and trailing spaces
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2021-03-11 20:06:46 +01:00 |
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regtest-kind
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Remove tabs and trailing spaces
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2021-03-11 20:06:46 +01:00 |
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regtest-kp-1
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TDDFT Forces (beta version) (#1670)
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2021-10-11 18:13:50 +02:00 |
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regtest-kp-2
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Update tests for revised MO information printout
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2021-05-09 12:57:47 +02:00 |
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regtest-kp-3
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Enable printing of the real space representation of the KS and S matrices in runs with kpoints
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2021-04-30 15:05:07 +02:00 |
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regtest-libxc
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Fix thresholds (#2036)
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2022-03-29 13:59:33 +02:00 |
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regtest-linearscaling
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Remove tabs and trailing spaces
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2021-03-11 20:06:46 +01:00 |
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regtest-loc_powf
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Locpowf (#2154)
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2022-06-07 16:29:57 +02:00 |
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regtest-lrigpw
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Remove tabs and trailing spaces
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2021-03-11 20:06:46 +01:00 |
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regtest-lrigpw-2
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Remove tabs and trailing spaces
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2021-03-11 20:06:46 +01:00 |
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regtest-ls-rtp
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Remove tabs and trailing spaces
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2021-03-11 20:06:46 +01:00 |
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regtest-lsroks
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fixed perf.regression introduced with #444 (#905)
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2020-05-08 19:49:53 +02:00 |
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regtest-lvlshift
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Exp radius (#913)
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2020-05-13 20:43:17 +02:00 |
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regtest-md-extrap
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Remove tabs and trailing spaces
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2021-03-11 20:06:46 +01:00 |
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regtest-md-lgvregion
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Remove tabs and trailing spaces
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2021-03-11 20:06:46 +01:00 |
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regtest-meta
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Remove tabs and trailing spaces
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2021-03-11 20:06:46 +01:00 |
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regtest-mom-1
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do_regtest: Make reference values mandatory
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2020-01-28 12:07:44 +01:00 |
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regtest-mom-2
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tests: Accelerate some more regtests
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2021-03-05 15:56:24 +01:00 |
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regtest-mp2-1
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Remove tabs and trailing spaces
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2021-03-11 20:06:46 +01:00 |
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regtest-mp2-2
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Remove tabs and trailing spaces
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2021-03-11 20:06:46 +01:00 |
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regtest-mp2-3
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Remove tabs and trailing spaces
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2021-03-11 20:06:46 +01:00 |
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regtest-mp2-4
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Remove tabs and trailing spaces
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2021-03-11 20:06:46 +01:00 |
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regtest-mp2-admm-grad
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MP2: Improve communication and memory management (#2137)
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2022-05-30 14:30:05 +02:00 |
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regtest-mp2-admm-grad-numer
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MP2: Improve communication and memory management (#2137)
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2022-05-30 14:30:05 +02:00 |
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regtest-mp2-admm-stress
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MP2: Improve communication and memory management (#2137)
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2022-05-30 14:30:05 +02:00 |
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regtest-mp2-admm-stress-numer
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MP2: Improve communication and memory management (#2137)
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2022-05-30 14:30:05 +02:00 |
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regtest-mp2-block
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Fix thresholds
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2021-09-22 13:54:14 +02:00 |
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regtest-mp2-grad-1
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Split test directory (#2147)
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2022-06-06 17:45:56 +02:00 |
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regtest-mp2-grad-2
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Split test directory (#2147)
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2022-06-06 17:45:56 +02:00 |
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regtest-mp2-grad-solvers
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Split test directory (#2147)
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2022-06-06 17:45:56 +02:00 |
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regtest-mp2-lr
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Fix thresholds
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2021-09-22 13:54:14 +02:00 |
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regtest-mp2-lr-grad
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Fix thresholds
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2021-09-22 13:54:14 +02:00 |
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regtest-mp2-lr-stress
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Add mixed potential to MP2 (#1819)
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2021-12-17 18:40:49 +01:00 |
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regtest-mp2-stress
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MP2: Add ADMM and add forces and stress tensor for other operators
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2021-09-21 19:24:41 +02:00 |
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regtest-negf
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Reduce memory footprint of 2 regtests
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2020-05-05 13:52:39 +02:00 |
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regtest-negf-fft
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Reduce memory footprint of 2 regtests
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2020-05-05 13:52:39 +02:00 |
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regtest-nlmo
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Direct unconstrained variable-metric localization of one-electron orbitals (#762)
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2020-02-11 17:26:17 +01:00 |
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regtest-nmr-1
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do_regtest: Make reference values mandatory
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2020-01-28 12:07:44 +01:00 |
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regtest-nmr-2
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Remove tabs and trailing spaces
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2021-03-11 20:06:46 +01:00 |
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regtest-nmr-3
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Remove tabs and trailing spaces
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2021-03-11 20:06:46 +01:00 |
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regtest-nmr-4
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TDDFT Forces (beta version) (#1670)
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2021-10-11 18:13:50 +02:00 |
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regtest-nmr-5
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do_regtest: Make reference values mandatory
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2020-01-28 12:07:44 +01:00 |
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regtest-nmr-6
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Adjust thresholds of QS/regtest-nmr-6/no-gapw-1*
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2021-10-28 18:55:38 +02:00 |
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regtest-nmr-uks-1
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TDDFT Forces (beta version) (#1670)
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2021-10-11 18:13:50 +02:00 |
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regtest-nonortho
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Remove tabs and trailing spaces
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2021-03-11 20:06:46 +01:00 |
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regtest-optbas
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Optbas bug fix (#2105)
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2022-05-10 14:24:46 +02:00 |
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regtest-ot
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Remove tabs and trailing spaces
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2021-03-11 20:06:46 +01:00 |
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regtest-ot-1
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Remove tabs and trailing spaces
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2021-03-11 20:06:46 +01:00 |
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regtest-ot-1-vib
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Change units for IR intensities in MODE_SELECTIVE calculations (#1938)
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2022-02-10 12:28:15 +01:00 |
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regtest-ot-2
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Remove tabs and trailing spaces
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2021-03-11 20:06:46 +01:00 |
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regtest-ot-refine
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Exp radius (#913)
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2020-05-13 20:43:17 +02:00 |
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regtest-ot-refine-2
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task_list: Simplify matrix symmetry handling in integrate_v_rspace
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2020-10-03 21:26:35 +02:00 |
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regtest-ot-refine-3
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task_list: Simplify matrix symmetry handling in integrate_v_rspace
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2020-10-03 21:26:35 +02:00 |
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regtest-p-efield
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Remove tabs and trailing spaces
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2021-03-11 20:06:46 +01:00 |
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regtest-pao-1
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Remove tabs and trailing spaces
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2021-03-11 20:06:46 +01:00 |
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regtest-pao-2
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Adjust tolerance of H2O_pao_exp_cluster_MD.inp
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2022-05-12 19:06:29 +02:00 |
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regtest-pao-3
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fixed perf.regression introduced with #444 (#905)
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2020-05-08 19:49:53 +02:00 |
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regtest-pao-4
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Remove tabs and trailing spaces
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2021-03-11 20:06:46 +01:00 |
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regtest-pexsi
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Remove tabs and trailing spaces
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2021-03-11 20:06:46 +01:00 |
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regtest-plus_u
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Update tests for revised MO information printout
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2021-05-09 12:57:47 +02:00 |
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regtest-pod
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Remove tabs and trailing spaces
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2021-03-11 20:06:46 +01:00 |
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regtest-polar
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Refactor xc package (#2003)
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2022-03-14 13:54:52 +01:00 |
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regtest-properties/resp
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regtest-ps-implicit-1-1
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regtest-ps-implicit-1-2
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regtest-ps-implicit-1-3
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regtest-ps-implicit-2-1
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2021-03-11 20:06:46 +01:00 |
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regtest-ps-implicit-2-2
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2021-03-11 20:06:46 +01:00 |
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regtest-ps-implicit-2-3
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2021-03-11 20:06:46 +01:00 |
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regtest-rel
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Adjust tolerance of QS/regtest-rel/h2o-4.inp
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2021-03-11 21:23:57 +01:00 |
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regtest-ri-laplace-mp2
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MP2: Add ADMM and add forces and stress tensor for other operators
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2021-09-21 19:24:41 +02:00 |
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regtest-ri-laplace-mp2-cubic
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Implementation of low-scaling SOS-Laplace MP2 forces
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2022-03-29 15:20:59 +02:00 |
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regtest-ri-laplace-mp2-cubic-2
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RPA| Low-scaling gradients
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2022-06-02 22:24:30 +02:00 |
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regtest-ri-mp2
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MP2: Add ADMM and add forces and stress tensor for other operators
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2021-09-21 19:24:41 +02:00 |
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regtest-ri-mp2-opt
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MP2: Add ADMM and add forces and stress tensor for other operators
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2021-09-21 19:24:41 +02:00 |
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regtest-ri-rpa
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MP2: Add ADMM and add forces and stress tensor for other operators
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2021-09-21 19:24:41 +02:00 |
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regtest-ri-rpa-axk
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MP2: Add ADMM and add forces and stress tensor for other operators
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2021-09-21 19:24:41 +02:00 |
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regtest-ri-rpa-rse
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Remove tabs and trailing spaces
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regtest-rma
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Remove RMA tests
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2022-05-31 16:23:06 +02:00 |
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regtest-rma-3D
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Remove RMA tests
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2022-05-31 16:23:06 +02:00 |
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regtest-rpa-cubic-scaling
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4-center Hartree-Fock and ADMM for exchange self-energy in GW+kpoints
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2022-06-06 11:03:09 +02:00 |
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regtest-rpa-cubic-scaling-2
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RPA| Low-scaling gradients
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2022-06-02 22:24:30 +02:00 |
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regtest-rpa-lr
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Adjust tolerance
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2021-09-28 17:00:22 +02:00 |
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regtest-rs-dhft
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Bump LibXC to version 5.2.0 (#1899)
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2022-01-25 12:54:45 +01:00 |
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regtest-rtp-1
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regtest-rtp-2
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2021-03-11 20:06:46 +01:00 |
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regtest-rtp-3
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Remove DBCSR backend for dense matrix multiplications
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2021-07-21 12:22:23 +02:00 |
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regtest-sccs-1
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Exp radius (#913)
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2020-05-13 20:43:17 +02:00 |
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regtest-sccs-2
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Exp radius (#913)
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2020-05-13 20:43:17 +02:00 |
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regtest-sccs-3
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Exp radius (#913)
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2020-05-13 20:43:17 +02:00 |
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regtest-slab
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regtest-sos-mp2-lr
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MP2: Add ADMM and add forces and stress tensor for other operators
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2021-09-21 19:24:41 +02:00 |
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regtest-sparsity
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regtest-spgr
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regtest-spin-spin-1
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do_regtest: Make reference values mandatory
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2020-01-28 12:07:44 +01:00 |
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regtest-stda
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Keyword to enable explicit switching off of sTDA exchange (#1805)
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2021-12-15 14:13:14 +01:00 |
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regtest-stda-force
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Set defaults method dependent for sTDA MN exponents (#1946)
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2022-02-15 15:21:02 +01:00 |
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regtest-stda-force-2
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Adjust tolerances
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2021-10-20 11:18:59 +02:00 |
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regtest-stda-force-3
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Keyword to enable explicit switching off of sTDA exchange (#1805)
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2021-12-15 14:13:14 +01:00 |
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regtest-stda-force-4
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TDDFT Forces (beta version) (#1670)
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2021-10-11 18:13:50 +02:00 |
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regtest-sto
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do_regtest: Make reference values mandatory
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2020-01-28 12:07:44 +01:00 |
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regtest-stress
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Accelerate regtests
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2022-03-04 12:36:28 +01:00 |
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regtest-sym-1
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regtest-sym-2
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regtest-sym-3
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regtest-sym-4
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regtest-sym-5
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regtest-tddfpt
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GAPW/GAPW_XC regtest margin and code conventions (#2181)
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2022-07-03 18:25:20 +02:00 |
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regtest-tddfpt-2
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TDDFPT| fix HFX energy and forces
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2022-04-15 19:13:19 +02:00 |
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regtest-tddfpt-3
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Add stress tensor terms with 2nd order Laplace functionals (#2037)
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2022-03-29 16:58:33 +02:00 |
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regtest-tddfpt-4
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TDDFT Forces (beta version) (#1670)
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2021-10-11 18:13:50 +02:00 |
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regtest-tddfpt-force
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Speedup NEWTON-X regtests
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2022-06-08 11:37:09 +02:00 |
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regtest-tddfpt-force-2
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Adjust tolerance
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2021-10-28 17:01:02 +02:00 |
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regtest-tddfpt-force-3
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Adjust tolerance
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2022-05-05 13:14:25 +02:00 |
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regtest-tddfpt-lri
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Remove KERNEL FLEX option (#1939)
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2022-02-10 16:34:08 +01:00 |
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regtest-tddfpt-stda
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Fix TDDFPT dipole form input (#1977)
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2022-03-04 14:29:53 +01:00 |
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regtest-tipscan
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Tip Scan module base implementation
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2021-07-09 12:34:12 +02:00 |
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regtest-xastdp
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regtest-xc
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Adjust 42 thresholds for i386
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2020-12-10 10:59:24 +01:00 |
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sample_pdb
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sample_xyz
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new tests for mixing
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2016-05-27 15:21:41 +00:00 |
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untested_inputs
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2021-03-11 20:06:46 +01:00 |
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C.inp
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TEST_FILES
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prettify TEST_FILES files
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2015-08-28 11:26:53 +00:00 |
