| .. |
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regtest-admm-1
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RTP| fixed ADMM restart
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2023-04-21 18:53:35 +02:00 |
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regtest-admm-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-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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2021-03-11 20:06:46 +01:00 |
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regtest-admm-dm
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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-admm-gapw
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RTP| Enabled ADMM with GAPW
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2023-04-18 11:20:10 +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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Remove tabs and trailing spaces
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2021-03-11 20:06:46 +01:00 |
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regtest-almo-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-almo-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-almo-eda
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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-almo-md
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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-almo-strong
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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-almo-trustr
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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-as
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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-as-1
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Active Space Interface: update to latest version (Max) (#2346)
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2022-10-13 13:38:46 +02:00 |
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regtest-as-dft
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Active Space Interface: update to latest version (Max) (#2346)
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2022-10-13 13:38:46 +02:00 |
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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-cusolver
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fm: Add experimental support for cuSOLVERMp
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2023-07-14 21:18:08 +02:00 |
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regtest-dcdft-force
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Some small updates and fixes (#2683)
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2023-03-14 17:42:11 +01:00 |
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regtest-dcdft-hfx
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EC| Enable DC-DFT with HFX-ADMM for reference and DC calculation (#2780)
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2023-05-22 11:24:52 +02:00 |
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regtest-dcdft-stress
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EC| Variational Density-Corrected DFT (DFT) (#2322)
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2022-10-05 14:31:40 +02:00 |
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regtest-dcdr
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Implementation of the NVPT for APTs and AATs in velocity form (#2568)
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2023-02-10 12:51:10 +01:00 |
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regtest-debug-1
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GAPW ADMM Linres: bugfixes (#2371)
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2022-10-25 20:29:49 +02:00 |
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regtest-debug-2
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Accelerate some of the regtests
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2023-01-18 13:55:32 +01:00 |
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regtest-debug-3
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Accelerate some of the regtests
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2023-01-18 13:55:32 +01:00 |
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regtest-debug-4
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Accelerate some of the regtests
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2023-01-18 13:55:32 +01:00 |
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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-debug-6
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Intrinsic Atomic Orbitals (G. Knizia JCTC 9 4834 (2013) (#2707)
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2023-04-04 12:12:01 +02:00 |
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regtest-debug-7
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Accelerate more tests
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2023-01-19 16:45:27 +01:00 |
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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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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-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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Do not print cube files
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2023-05-05 18:20:33 +02:00 |
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regtest-dm-ls-scf-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-double-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-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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Implement SOS-MP2 Gradients (#2208)
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2022-07-18 19:28:39 +02:00 |
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regtest-double-hybrid-grad-laplace
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Implement SOS-MP2 Gradients (#2208)
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2022-07-18 19:28:39 +02:00 |
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regtest-double-hybrid-grad-meta
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Implement SOS-MP2 Gradients (#2208)
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2022-07-18 19:28:39 +02:00 |
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regtest-double-hybrid-grad-numer
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Implement SOS-MP2 Gradients (#2208)
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2022-07-18 19:28:39 +02:00 |
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regtest-double-hybrid-grad-numer-meta
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Implement SOS-MP2 Gradients (#2208)
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2022-07-18 19:28:39 +02:00 |
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regtest-double-hybrid-stress
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Implement SOS-MP2 Gradients (#2208)
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2022-07-18 19:28:39 +02:00 |
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regtest-double-hybrid-stress-laplace
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Implement SOS-MP2 Gradients (#2208)
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2022-07-18 19:28:39 +02:00 |
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regtest-double-hybrid-stress-meta
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Implement SOS-MP2 Gradients (#2208)
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2022-07-18 19:28:39 +02:00 |
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regtest-double-hybrid-stress-numer
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Implement SOS-MP2 Gradients (#2208)
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2022-07-18 19:28:39 +02:00 |
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regtest-double-hybrid-stress-numer-laplace
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Implement SOS-MP2 Gradients (#2208)
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2022-07-18 19:28:39 +02:00 |
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regtest-double-hybrid-stress-numer-meta
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Implement SOS-MP2 Gradients (#2208)
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2022-07-18 19:28:39 +02:00 |
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regtest-ec
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Some small updates and fixes (#2683)
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2023-03-14 17:42:11 +01:00 |
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regtest-ec-force
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EC| Add regtest for Harris and DCDFT with ADDED_MOS (#2675)
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2023-03-10 15:50:19 +01:00 |
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regtest-ec-meta
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EC| Variational Density-Corrected DFT (DFT) (#2322)
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2022-10-05 14:31:40 +02:00 |
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regtest-ec-stress
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EC| Variational Density-Corrected DFT (DFT) (#2322)
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2022-10-05 14:31:40 +02:00 |
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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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Accelerate more tests
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2023-01-19 16:45:27 +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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Accelerate some of the regtests
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2023-01-18 13:55:32 +01:00 |
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regtest-gapw-1
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Adjust tolerances
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2022-08-08 15:59:23 +02:00 |
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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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Further refactoring of the fm package (#2294)
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2022-09-26 08:06:50 +02:00 |
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regtest-gapw-ext
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New scheme to allow for extended local basis set in GAPW (#2503)
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2023-01-16 12:11:44 +01:00 |
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regtest-gapw_xc
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Accelerate some of the regtests
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2023-01-18 13:55:32 +01:00 |
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regtest-gpw-1
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Read SOC parameters for GTH PP database file
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2023-07-03 09:20:33 +02:00 |
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regtest-gpw-2-1
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Input for nproc<=4 consistent (#2266)
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2022-09-01 17:20:42 +02:00 |
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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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LnPP2 from Junbo Lu <lujunbo15@gmail.com> (#2475)
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2022-12-23 12:58:57 +01:00 |
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regtest-gpw-4
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Reduce print level to medium
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2023-05-05 18:20:33 +02:00 |
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regtest-gpw-5
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Adjust threshold of QS/regtest-gpw-5/si8_pulay_off.inp
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2023-05-17 13:54:22 +02:00 |
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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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Some small updates and fixes (#2683)
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2023-03-14 17:42:11 +01:00 |
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regtest-gpw-9
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Further changes for NewtonX interface
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2022-12-09 11:41:43 +01:00 |
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regtest-grid
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grid: Change input enum from REF to REFERENCE to notify users
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2023-05-06 17:46:54 +02:00 |
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regtest-gw
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Write GW quasiparticle energies with 0.1 meV precision
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2023-04-03 22:30:33 +02:00 |
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regtest-gw-cubic
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Regularization of minimax Fourier transform weights
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2023-06-14 22:37:58 +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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Read SOC parameters for GTH PP database file
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2023-07-03 09:20:33 +02:00 |
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regtest-gw2x
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XAS_TDP| fix a bug with KERNEL%XC_FUNCTIONAL
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2023-03-30 11:50:35 +02:00 |
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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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New Keyword: MIN_PAIR_LIST_RADIUS can be used to force non-zero blocks (#2511)
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2023-01-20 19:44:10 +01:00 |
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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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Accelerate some of the regtests
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2023-01-18 13:55:32 +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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Adapt tolerance
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2023-03-20 14:51:01 +01:00 |
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regtest-hfx-ri
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Fix thresholds and a missing dependency of a few regtests (#2646)
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2023-03-02 13:51:01 +01:00 |
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regtest-hfx-ri-2
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Fixed virial bug in sparse tensor methods
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2023-05-12 15:08:10 +02:00 |
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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-iao
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Some refactoring of IAO code (#2766)
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2023-05-03 13:44:48 +02:00 |
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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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Reduce the output of the k point tests
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2023-05-04 14:01:40 +02:00 |
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regtest-kp-2
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Reduce the output of the k point tests
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2023-05-04 14:01:40 +02:00 |
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regtest-kp-3
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Reduce test output and update suppression file (#2773)
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2023-05-05 10:45:41 +02:00 |
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regtest-libxc
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Adjust tolerance
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2022-12-21 10:22:47 +01:00 |
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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-LnPP2
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Regtests for LnPP2 (#2491)
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2023-01-05 17:29:36 +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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Low spin ROKS with hybrid functionals (no ADMM) + regtests (#2582)
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2023-02-17 12:33:58 +01:00 |
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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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Implement SOS-MP2 Gradients (#2208)
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2022-07-18 19:28:39 +02:00 |
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regtest-mp2-admm-grad-numer
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Implement SOS-MP2 Gradients (#2208)
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2022-07-18 19:28:39 +02:00 |
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regtest-mp2-admm-stress
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Implement SOS-MP2 Gradients (#2208)
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2022-07-18 19:28:39 +02:00 |
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regtest-mp2-admm-stress-numer
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Implement SOS-MP2 Gradients (#2208)
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2022-07-18 19:28:39 +02:00 |
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regtest-mp2-block
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Accelerate some of the regtests
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2023-01-18 13:55:32 +01:00 |
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regtest-mp2-grad-1
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Add option to set number of MP2 integration groups externally
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2023-01-16 13:12:47 +01:00 |
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regtest-mp2-grad-2
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Refactoring of linres solver (#2665)
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2023-03-09 13:57:14 +01:00 |
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regtest-mp2-grad-solvers
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Implement SOS-MP2 Gradients (#2208)
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2022-07-18 19:28:39 +02:00 |
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regtest-mp2-lr
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Further refactoring of the fm package (#2294)
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2022-09-26 08:06:50 +02:00 |
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regtest-mp2-lr-grad
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Implement SOS-MP2 Gradients (#2208)
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2022-07-18 19:28:39 +02:00 |
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regtest-mp2-lr-stress
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Implement SOS-MP2 Gradients (#2208)
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2022-07-18 19:28:39 +02:00 |
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regtest-mp2-stress
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Implement SOS-MP2 Gradients (#2208)
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2022-07-18 19:28:39 +02:00 |
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regtest-negf
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Accelerate some of the regtests
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2023-01-18 13:55:32 +01:00 |
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regtest-negf-fft
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Accelerate some of the regtests
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2023-01-18 13:55:32 +01:00 |
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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 tolerance of QS/regtest-nmr-6/no-gapw-1.inp
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2023-05-03 20:51:24 +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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Adjust tolerances
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2023-05-02 13:36:15 +02:00 |
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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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Accelerate some of the regtests
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2023-01-18 13:55:32 +01:00 |
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regtest-pao-1
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PAO: Add equivariant parametrization
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2023-01-22 19:50:04 +01:00 |
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regtest-pao-2
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PAO: Add equivariant parametrization
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2023-01-22 19:50:04 +01:00 |
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regtest-pao-3
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PAO: Add equivariant parametrization
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2023-01-22 19:50:04 +01:00 |
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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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Remove tabs and trailing spaces
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2021-03-11 20:06:46 +01:00 |
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regtest-ps-implicit-1-1
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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-ps-implicit-1-2
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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-ps-implicit-1-3
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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-ps-implicit-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-ps-implicit-2-2
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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-ps-implicit-2-3
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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-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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Fixed virial bug in sparse tensor methods
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2023-05-12 15:08:10 +02:00 |
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regtest-ri-mp2
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Add option to set number of MP2 integration groups externally
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2023-01-16 13:12:47 +01:00 |
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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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Accelerate some of the regtests
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2023-01-18 13:55:32 +01:00 |
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regtest-ri-rpa-grad
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Improve numerical stability of quartically-scaling SOS-MP2/RPA gradients (#2390)
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2022-11-10 14:02:31 +01:00 |
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regtest-ri-rpa-rse
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Fix RSE energy calculation (#2806)
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2023-06-05 12:38:02 +02:00 |
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regtest-rma
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Implement SOS-MP2 Gradients (#2208)
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2022-07-18 19:28:39 +02:00 |
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regtest-rma-3D
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Implement SOS-MP2 Gradients (#2208)
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2022-07-18 19:28:39 +02:00 |
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regtest-rpa-cubic-scaling
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KPOINTS| Implementation of the DIIS/Diag. solver
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2023-04-13 10:00:20 +02:00 |
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regtest-rpa-cubic-scaling-2
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Fixed virial bug in sparse tensor methods
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2023-05-12 15:08:10 +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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Implement SOS-MP2 Gradients (#2208)
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2022-07-18 19:28:39 +02:00 |
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regtest-rtp-1
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Fix dashboard (HFX RTP)
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2022-12-23 10:42:49 +01:00 |
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regtest-rtp-2
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RTP: Add velocity gauge
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2023-02-24 13:16:34 +01:00 |
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regtest-rtp-3
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RTP gauges (#2343)
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2022-10-11 16:05:52 +02:00 |
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regtest-rtp-4
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Fix logicals for RTP/Ehrenfest
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2023-02-27 13:58:25 +01:00 |
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regtest-rtp-5
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RTP: Fix segfault and adjust tolerances
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2023-02-08 10:53:23 +01:00 |
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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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Bug fix for 2D ANALYTIC Poisson solver (4 regtests) (#2757)
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2023-04-28 17:39:23 +02:00 |
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regtest-sos-mp2-grad
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Fix and improve RPA and SOS-MP2 gradients (#2375)
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2022-10-27 10:37:50 +02:00 |
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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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Remove tabs and trailing spaces
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2021-03-11 20:06:46 +01:00 |
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regtest-spgr
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xTB short range Coulomb: use special neighbor list (#2287)
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2022-09-16 09:41:52 +02:00 |
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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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xTB short range Coulomb: use special neighbor list (#2287)
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2022-09-16 09:41:52 +02:00 |
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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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Remove tabs and trailing spaces
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2021-03-11 20:06:46 +01:00 |
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regtest-sym-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-sym-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-sym-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-sym-5
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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-tddfpt
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GAPW triplet excitation energies
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2023-06-26 17:11:58 +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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Regtests for XC_KERNEL GGA run (#2644)
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2023-03-01 15:23:28 +01:00 |
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regtest-tddfpt-4
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GAPW ADMM Linres: bugfixes (#2371)
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2022-10-25 20:29:49 +02:00 |
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regtest-tddfpt-admm
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Adjust tolerances of QS/regtest-tddfpt-admm
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2023-05-04 18:27:45 +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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Fix thresholds and a missing dependency of a few regtests (#2646)
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2023-03-02 13:51:01 +01:00 |
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regtest-tddfpt-force-3
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Accelerate some of the regtests
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2023-01-18 13:55:32 +01:00 |
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regtest-tddfpt-force-gapw
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GAPW excited-state forces
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2023-07-17 10:12:20 +02:00 |
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regtest-tddfpt-lri
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Fix thresholds and a missing dependency of a few regtests (#2646)
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2023-03-02 13:51:01 +01:00 |
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regtest-tddfpt-prop
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Excited state forces as property in TDDFT (#2363)
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2022-10-19 14:02:09 +02:00 |
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regtest-tddfpt-soc
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SOC absorption for TDDFPT
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2023-07-18 15:04:15 +02:00 |
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regtest-tddfpt-stda
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xTB short range Coulomb: use special neighbor list (#2287)
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2022-09-16 09:41:52 +02:00 |
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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-wfn-restart
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Test wavefunction restart file functionality
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2023-03-13 18:03:19 +01:00 |
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regtest-xastdp
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Projection mo rtp (#30)
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2023-04-21 15:52:14 +02:00 |
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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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Remove tabs and trailing spaces
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2021-03-11 20:06:46 +01:00 |
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C.inp
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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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TEST_FILES
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prettify TEST_FILES files
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2015-08-28 11:26:53 +00:00 |
