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23532 Commits

Author SHA1 Message Date
Paolo Giannozzi c532a67317 [skip-CI] Small documentation update 2023-12-01 13:56:08 +01:00
Paolo Giannozzi 21103088a9 Yet another "device" variable (fcoef) replaced by an OpenACC one 2023-12-01 11:29:48 +01:00
Paolo Giannozzi 0f75ca9076 [skip-CI] More correct message, after Ye Luo's advice 2023-12-01 11:28:01 +01:00
giannozz 408b83ffe0 Merge branch 'printgpu' into 'develop' 
Printout of number of GPUs on output

See merge request QEF/q-e!2188
 2023-11-30 20:36:13 +00:00
Sabyasachi Tiwari 2c8f1111d1 Merge branch 'EPW_v_5.8_fix' into 'develop' 
Epw v 5.8 fix

See merge request QEF/q-e!2189
 2023-11-30 17:32:34 +00:00
Sabyasachi Tiwari 87de226bba Epw v 5.8 fix 2023-11-30 17:32:33 +00:00
Paolo Giannozzi 61d9d185a5 Printout of number of GPUs on output 2023-11-29 16:18:12 +01:00
Pietro Delugas a997eac2e2 Merge branch 'fix_hubbard' into 'develop' 
DFT+Hubbard noncollinear (cleanup)

See merge request QEF/q-e!2187
 2023-11-29 09:55:22 +00:00
Iurii Timrov ec2b117bc3 DFT+Hubbard noncollinear (cleanup) 2023-11-29 09:55:22 +00:00
Pietro Delugas 5b9bd8a9bd Merge branch 'spawoc' into 'develop' 
Implementation of noncollinear DFT+U and DFT+U+V

See merge request QEF/q-e!2178
 2023-11-27 08:10:40 +00:00
giannozz 5624594ef3 Merge branch 'EPW_v_5.8' into 'develop' 
EPW Version 5.8

See merge request QEF/q-e!2186
 2023-11-25 07:27:36 +00:00
Sabyasachi Tiwari e4860baefc EPW Version 5.8 2023-11-25 07:27:36 +00:00
Luca a22fd8856d flag matrix_element_of_dSdtau 2023-11-24 14:01:34 +01:00
Pietro Delugas 12c2f58b90 Merge branch 'tetra_mpi_omp' into 'develop' 
MPI+OpenMP parallelization for tetrahedron method in SCF, NSCF, DOS, PDOS calculation

See merge request QEF/q-e!2164
 2023-11-24 09:45:00 +00:00
Pietro Delugas 3efdfb163a Merge branch 'd3hess_mod-v1' into 'develop' 
Automatically run d3hess from phonon if requested

See merge request QEF/q-e!2181
 2023-11-24 09:44:15 +00:00
Luca 0abe9ee4d1 bugfix last iteration vc-relax 2023-11-24 00:25:13 +01:00
Luca 38a9d73f3d added tests and bugfix GPU 2023-11-23 19:19:51 +01:00
Ye Luo fa4008cd7c Merge branch 'protect-oscdft-tests' into 'develop' 
Activate oscdft tests only when enabled.

See merge request QEF/q-e!2185
 2023-11-23 00:00:29 +00:00
Ye Luo da7e05b987 Activate oscdft tests only when enabled. 2023-11-22 17:32:40 -06:00
Ye Luo c4304c62e0 Merge branch 'develop' into 'develop' 
Update qe-gipaw submodule to last commit.

See merge request QEF/q-e!2184
 2023-11-22 20:08:45 +00:00
S. Alexis Paz a207fe6df5 Update qe-gipaw submodule to last commit. 
Previous version of the submodule missed the `qe_install_targets` line in the
`CMakeLists.txt`, which is needed to properly install `gipaw.x`.
 2023-11-22 15:38:25 -03:00
Ye Luo f8aa3b1260 Merge branch 'fix-nvhpc' into 'develop' 
Workaround NVHPC >= 23.3 bug

Closes #593

See merge request QEF/q-e!2183
 2023-11-22 17:07:46 +00:00
Ye Luo dded965863 Workaround NVHPC >= 23.3 bug 
https://gitlab.com/QEF/q-e/-/issues/593
 2023-11-22 10:37:46 -06:00
giannozz b8856b19f1 Merge branch 'forcet' into 'develop' 
PAW+Force Theorem

See merge request QEF/q-e!2182
 2023-11-22 09:23:53 +00:00
giannozz f2d84ad05e Merge branch 'rescale_input_mag' into 'develop' 
Rescale input mag

See merge request QEF/q-e!2175
 2023-11-22 09:22:56 +00:00
Pietro Delugas 03273982ed update documentation for starting_magnetization 2023-11-21 15:03:28 +01:00
Paolo Giannozzi 83a97f9a5c Unused variable removed 2023-11-21 12:16:18 +01:00
Paolo Giannozzi 6179e03984 Last commit reverted, check added: PAW + force theorem was crashing. 
Now an error messga is issued
 2023-11-21 12:15:12 +01:00
Pietro Delugas 3939539e36 if any |starting_mag| >= 1 magnetic moments assumed in input 
in this case they are rescaled by the pseudo valence charge to obtain
magnetization

This reverts commit 0687bb9d64.
 2023-11-21 08:58:04 +01:00
Pietro Delugas b7f85ad746 rescale input-provided starting magnetizations with pseudo valences 2023-11-21 08:58:04 +01:00
Pietro Delugas c317632d82 add lrescalemag input variable 2023-11-21 08:58:04 +01:00
Sasha Fonari dc4affc00b Add docs 2023-11-20 09:43:38 -05:00
Paolo Giannozzi a79fcade47 Cleanup of "force theorem" case 2023-11-17 17:03:29 +01:00
Luca 1a6a4ac047 same "J0 error" for +U+V (sorry for double commit) 2023-11-16 18:45:35 +01:00
Luca 27feea3843 Print error for noncolin=.true. and Hubbard J0 2023-11-16 18:39:46 +01:00
Sasha Fonari ae7614f847 Cleanup 2023-11-15 14:01:09 -05:00
Sasha Fonari fcfbf66bef Automatically run d3hess from phonon if requested 
Moved main d3hess code to PW/d3hess_mod
 2023-11-15 10:52:35 -05:00
Luca c64350b256 bugfix in PW/src/gen_at_dy.f90 2023-11-15 15:18:22 +01:00
Luca 45b21df4c0 call to errore outside the accelerated loop 2023-11-14 21:25:29 +01:00
Luca 70680e628c fixed CMakelists.txt 2023-11-14 20:40:09 +01:00
Ivan Carnimeo 9055681be6 Merge branch 'calbec_fix' into 'develop' 
Remove some overhead in calbec

See merge request QEF/q-e!2179
 2023-11-08 16:29:39 +00:00
giannozz a9f598eda6 Merge branch 'oscdft_fix' into 'develop' 
OS-CDFT minor fixes

See merge request QEF/q-e!2180
 2023-11-08 09:22:51 +00:00
Ivan Carnimeo 3716480195 Clean up 2023-11-07 18:06:49 +01:00
Ivan Carnimeo 330c43de2d Unused file in OS-CFT code (fix dependencies) 2023-11-07 18:04:06 +01:00
Ivan Carnimeo 984557a3d2 Remove some overhead in calbec 2023-11-07 17:56:56 +01:00
Luca 5429cb371f bugfix compilation 2023-11-07 15:29:30 +01:00
Luca 166577a1e3 Merge remote-tracking branch 'upstream/develop' into spawoc 2023-11-04 15:24:26 +01:00
Luca 7220ed3b04 Merge branch 'develop' into spawoc 2023-11-03 17:51:38 +01:00
giannozz f1c9bf394f Merge branch 'more-useless' into 'develop' 
[skip-CI] Removal of more CUF variables

See merge request QEF/q-e!2176
 2023-11-03 08:51:59 +00:00
giannozz 0549cfe5f9 Merge branch 'develop' into 'more-useless' 
# Conflicts:
#   Modules/recvec.f90
 2023-11-02 17:40:57 +00:00