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19257 Commits

Author SHA1 Message Date
MinoruOtani 8d1d4ee81d update release-notes 2020-12-24 13:16:44 +09:00
MinoruOtani dcde3263a2 fix print esm 2020-12-24 13:16:39 +09:00
MinoruOtani 3c6c720772 revert phfact 2020-12-24 13:09:18 +09:00
MinoruOtani 9c90f51889 fix CMakefile for neb 2020-12-24 13:09:18 +09:00
MinoruOtani be4c0debcd fix CMakefile for gcscf 2020-12-24 13:09:18 +09:00
Satoshi Hagiwara 4b66f86994 Remove directive(LBFGS_LSR1) in NEB+FCP 2020-12-24 13:09:18 +09:00
MinoruOtani 7303f356e2 update release-notes 2020-12-24 13:09:18 +09:00
MinoruOtani bf5e2833b1 add TODO memo (check the order of IF statement) 2020-12-24 13:09:18 +09:00
MinoruOtani 6293b9a490 update ESM_example in PW & NEB for GCSCF 2020-12-24 13:09:17 +09:00
Satoshi Hagiwara 86c7872faf add GC-SCF (S. Nishihara) 2020-12-24 13:09:17 +09:00
MinoruOtani 55194d93b0 fix CMakefile for esm again 2020-12-24 13:09:17 +09:00
MinoruOtani 31e950e5b6 update ESM_example in PW & NEB for FCP 2020-12-24 13:09:17 +09:00
SatoshiHagiwara 1377cf1f37 In FCP+NEB, potentio-stat contribution is added 2020-12-24 13:09:16 +09:00
MinoruOtani ca7e4c7a8d fix FCP 
lfcpopt & lfcpdyn are replaced by lfcp.
 2020-12-24 13:09:16 +09:00
MinoruOtani 4ddc6f55ac fix CMakefile for esm 2020-12-24 13:09:16 +09:00
MinoruOtani 231aab1a34 update ESM_example in PW & NEB 2020-12-24 13:09:16 +09:00
MinoruOtani f615c435ec add phfact 
Phfact shifts the z-mesh by a half mesh when nr3 is even. (S. Nishihara)
 2020-12-24 13:09:16 +09:00
MinoruOtani bac3ab0c93 add esm_z_inv 
esm_z_inv avoid finding an irrelevant inversion symmetry. (S. Nishihara)
 2020-12-24 13:09:16 +09:00
MinoruOtani fd9a3ed174 divide esm.f90 (S. Nishihara) 2020-12-24 13:09:16 +09:00
MinoruOtani 94eab1ad86 skip force calc. if all if_pos()==0 2020-12-24 13:09:16 +09:00
giannozz f7a8c04ef8 Merge branch 'small_things' into 'develop' 
Small things

See merge request QEF/q-e!1250
 2020-12-22 18:00:29 +00:00
giannozz 50dc708695 Merge branch 'SHC' into 'develop' 
Ji Hoon Ryoo's spin-current matrix elements

See merge request QEF/q-e!1249
 2020-12-22 18:00:13 +00:00
Paolo Giannozzi 138e898f9f make.depend must be updated as well 2020-12-22 12:54:54 +00:00
Paolo Giannozzi c79add35fb CP-specific module "wave_base" moved from Modules/ to CPV/src 2020-12-22 12:28:42 +00:00
Paolo Giannozzi f98e38a0c2 Removed unused references to zdotc 2020-12-22 12:11:00 +00:00
Paolo Giannozzi 9d4a18d5b2 Add some missing initailizations to upf% in converters 2020-12-22 12:09:55 +00:00
Minsu Ghim 1a1af54818 Merge branch 'SHC' into 'SHC' 
Fix compute_shc

See merge request manxkim/q-e!1
 2020-12-21 18:16:46 +00:00
Jae-Mo Lihm abfa794b28 Remove unnecessary FFT in compute_shc. 
See https://github.com/wannier-developers/wannier90/pull/295
 2020-12-21 12:39:57 +09:00
Jae-Mo Lihm f561038be5 Cleanup of write_shc in pw2wannier90 2020-12-21 12:31:08 +09:00
Minsu Ghim 96be7cf917 Ji Hoon Ryoo's spin-current matrix elements 
Ji Hoon Ryoo's spin-current matrix elements to calculate
    spin Hall conductivity (Phys. Rev. B RPS 2019).
    They are written in .sIu and .sHu files and will be used for
    Wannier90 and WANNIER-BERRI(wannier-berri.org).
 2020-12-21 02:43:01 +09:00
Pietro Bonfa 7b88b45d94 Replaced a couple of copies with devxlib API 2020-12-20 14:13:22 +01:00
giannozz c9c30d5ba7 Merge branch 'fftxlib_docs' into 'develop' 
documenting CUDA code in FFTXlib

See merge request QEF/q-e!1185
 2020-12-19 20:18:10 +00:00
giannozz 0af338d982 Merge branch 'ph_restart' into 'develop' 
Wrong call caused last tag to be written instead of read in phonon restart files

See merge request QEF/q-e!1244
 2020-12-19 20:17:24 +00:00
Paolo Giannozzi 3997e8951f Reading the space-group index costs really nothing 2020-12-18 21:22:35 +00:00
Paolo Giannozzi ed3eefaa0b Wrong call caused last tag to be written instead of read in phonon restart files 2020-12-18 12:38:22 +00:00
giannozz 6536d66dec Merge branch 'upfclean' into 'develop' 
Upfclean

See merge request QEF/q-e!1243
 2020-12-17 21:09:58 +00:00
giannozz af047c6a85 Merge branch 'fix_turboEELS' into 'develop' 
Introduce a new input variable ethr_nscf in the turboEELS code.

See merge request QEF/q-e!1242
 2020-12-17 21:09:45 +00:00
Paolo Giannozzi 47953f0be5 PP mixing code for VCA wasn't (yet) working (once again) 2020-12-17 07:38:13 +00:00
Paolo Giannozzi be5d2b17c9 Small update to documentation 2020-12-16 16:49:43 +00:00
Paolo Giannozzi b8c5365662 Modified once again configure for nvfortran + threaded mkl 2020-12-15 13:01:35 +00:00
Iurii Timrov 2e6d24bbfd Introduce a new input variable ethr_nscf in the turboEELS code. 
ethr_nscf is the threshold for the convergence of eigenvalues during
the iterative diagonalization of the Hamiltonian in
the non-self-consistent-field (NSCF) calculation at
k and k+q points. Note, this quantity is NOT extensive.
This new input variable was requested by Nils Holle.
 2020-12-15 13:33:19 +01:00
Paolo Giannozzi f821589309 [skip-CI] Minor doc update 2020-12-15 10:59:30 +00:00
Paolo Giannozzi 2e9ac6b320 [skip-CI] Move or remove the few residual files in upftools/ 2020-12-15 09:57:37 +00:00
Pietro Bonfa d66616e746 Cleaned build system and dependencies 2020-12-14 11:13:08 +01:00
giannozz 43c7033487 Merge branch 'zero-allocations' into 'develop' 
Zero allocations

See merge request QEF/q-e!1240
 2020-12-14 09:41:59 +00:00
Paolo Giannozzi 6567fee312 cMake fix by Pietro D. 2020-12-14 09:11:29 +00:00
Paolo Giannozzi bc5db724ae Missing credits added 2020-12-14 08:10:36 +00:00
Paolo Giannozzi 3172673f2b [skip-CI] Unnecessary lines added by 'make depend' removed 2020-12-13 18:30:24 +00:00
Paolo Giannozzi 2db3f3a396 Avoid anything that any compiler may interpret as an attempt to access arrays 
with zero dimension - GPU are especially hostile to zero-dimensional arrays
 2020-12-13 18:29:00 +00:00
giannozz f03576300c Merge branch 'gwl_Www' into 'develop' 
GWL iterative Www method from JCTC 15 (6) 3710 2019

See merge request QEF/q-e!1203
 2020-12-12 07:59:13 +00:00