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quantum-espresso
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18,358 Commits 5 Branches 40 Tags 1.8 GiB
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18358 Commits

Author SHA1 Message Date
fabrizio22 b19c3518ed XClib - funct into XClib - atomic 2021-01-06 15:36:00 +01:00
fabrizio22 499af8a6be XClib - funct into XClib - pgi fix 2021-01-06 15:36:00 +01:00
fabrizio22 8da3d663e1 XClib - funct into XClib (except vdw) 2021-01-06 15:36:00 +01:00
fabrizio22 c9f3b3747d XClib - funct moved inside (scratch) 2021-01-06 15:36:00 +01:00
fabrizio22 bb3e2eb31b XClib - all external calls removed 2021-01-06 15:36:00 +01:00
fabrizio22 6c5404ffcd XClib - pw external call removed 2021-01-06 15:36:00 +01:00
fabrizio22 8162d6c433 XClib - ppacf updated to new XC routines 2021-01-06 15:36:00 +01:00
fabrizio22 ec95336946 XClib - some external calls removed (slater, gcxc..) 2021-01-06 15:36:00 +01:00
fabrizio22 f81ccfe2a5 XClib - some reorganization 2021-01-06 15:36:00 +01:00
fabrizio22 d8f12f38e9 XClib - some nomenclature adjustments 2021-01-06 15:36:00 +01:00
fabrizio22 ccdc5edb54 XClib - useless interfaces removed 2021-01-06 15:36:00 +01:00
fabrizio22 901de19d0f XClib - dgcxc wrapper 2021-01-06 15:36:00 +01:00
fabrizio22 fb38f8a9c1 XClib - one interface for dmxc 2021-01-06 15:36:00 +01:00
fabrizio22 2a27424530 XClib - dmxc wrapper 2021-01-06 15:36:00 +01:00
fabrizio22 5e7df83bde XClib - beef aligned 2021-01-06 15:36:00 +01:00
fabrizio22 90663b7bf9 XClib - mgga wrapper 2021-01-06 15:36:00 +01:00
fabrizio22 0336b35bc3 XClib - gga wrapper 2021-01-06 15:36:00 +01:00
fabrizio22 ecbf3cecf0 XClib - set thresholds part 1 2021-01-06 15:36:00 +01:00
fabrizio22 4b939d6ea3 XClib - external parameters stuff 2021-01-06 15:36:00 +01:00
fabrizio22 6dc52cb713 XClib - lda wrappers fix 2021-01-06 15:36:00 +01:00
fabrizio22 656d4c56ef XClib - lda wrappers scratch 2021-01-06 15:36:00 +01:00
fabrizio22 c1337867b2 XClib - lib name changed 2021-01-06 15:36:00 +01:00
fabrizio22 507300560e XClib - small alignment fixes 2021-01-06 15:36:00 +01:00
fabrizio22 06468bfdb1 XClib - beef aligned 2021-01-06 15:36:00 +01:00
fabrizio22 375fa70178 XClib - libxc related fixes 2021-01-06 15:36:00 +01:00
fabrizio22 9e28b0eed3 XClib - alignment fix 2021-01-06 15:36:00 +01:00
fabrizio22 de32fee1c6 XClib - some ext routines removed 2021-01-06 15:36:00 +01:00
fabrizio22 3d88b6cc02 XClib - mgga - scratch 2021-01-06 15:35:59 +01:00
fabrizio22 5b7b7e50bd XClib - d_gga - spin 2021-01-06 15:35:59 +01:00
fabrizio22 e2e0db9c2d XClib - d_gga - unpol 2021-01-06 15:35:59 +01:00
fabrizio22 afc3a9fdfb XClib - d_lda - nc 2021-01-06 15:35:59 +01:00
fabrizio22 1102c93213 XClib - d_lda - spin 2021-01-06 15:35:59 +01:00
fabrizio22 7621a4805d XClib - d_lda - unpol - fix2 and alignment 2021-01-06 15:35:59 +01:00
fabrizio22 e7823e3a26 XClib - d_lda - unpol - fix 2021-01-06 15:35:59 +01:00
fabrizio22 cff8e84ad1 XClib - d_lda - unpol 2021-01-06 15:35:59 +01:00
fabrizio22 fedadfa8cd XClib - some gga fixes 2021-01-06 15:35:59 +01:00
fabrizio22 bf643a39c2 XClib - threshold adjustments 2021-01-06 15:35:59 +01:00
fabrizio22 6a80871719 XClib - gga spin - scratch 2021-01-06 15:35:59 +01:00
fabrizio22 694b37a53e XClib - gga unpol - scratch 2021-01-06 15:31:24 +01:00
fabrizio22 d0032ae6b9 XClib-lsda-vdw fix 2021-01-06 15:31:24 +01:00
fabrizio22 2566c6fcf9 XClib-lsda-scratch 2021-01-06 15:31:24 +01:00
fabrizio22 20e786e37e XClib - LDA - functionals in modules for gpu split 2021-01-06 15:31:24 +01:00
fabrizio22 def4d9df67 XClib - lda - initializations 2021-01-06 15:31:24 +01:00
fabrizio22 2f933d101e XClib - lda - scratch 2021-01-06 15:31:24 +01:00
giannozz c31896f5cc Merge branch 'fix_FCP' into 'develop' 
Fix FCP

See merge request QEF/q-e!1261
 2021-01-05 09:46:38 +00:00
giannozz 9bdc5cd276 Merge branch 'small-changes' into 'develop' 
Small updates

See merge request QEF/q-e!1265
 2021-01-05 08:51:51 +00:00
Paolo Giannozzi 305857f400 Update version number to 6.7+ 2021-01-05 09:23:07 +01:00
Paolo Giannozzi c75cb2fc39 Small updates 
Documentation, removal of obsolete variable lkpoint_dir from input
 2021-01-04 18:49:09 +01:00
giannozz c0818c2ce1 Merge branch 'fix_hp' into 'develop' 
Bugfix in HP

See merge request QEF/q-e!1264
 2021-01-04 17:23:33 +00:00
Iurii Timrov 980456e986 Bugfix in HP: the hp.x calculation was not stopping smoothly when 
"perturb_only_atom" was used (this bug is not present in earlier
versions, i.e. <6.7)
 2021-01-04 17:34:46 +01:00