Paolo Giannozzi
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c532a67317
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[skip-CI] Small documentation update
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2023-12-01 13:56:08 +01:00 |
Paolo Giannozzi
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21103088a9
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Yet another "device" variable (fcoef) replaced by an OpenACC one
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2023-12-01 11:29:48 +01:00 |
Paolo Giannozzi
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0f75ca9076
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[skip-CI] More correct message, after Ye Luo's advice
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2023-12-01 11:28:01 +01:00 |
giannozz
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408b83ffe0
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Merge branch 'printgpu' into 'develop'
Printout of number of GPUs on output
See merge request QEF/q-e!2188
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2023-11-30 20:36:13 +00:00 |
Sabyasachi Tiwari
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2c8f1111d1
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Merge branch 'EPW_v_5.8_fix' into 'develop'
Epw v 5.8 fix
See merge request QEF/q-e!2189
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2023-11-30 17:32:34 +00:00 |
Sabyasachi Tiwari
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87de226bba
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Epw v 5.8 fix
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2023-11-30 17:32:33 +00:00 |
Paolo Giannozzi
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61d9d185a5
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Printout of number of GPUs on output
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2023-11-29 16:18:12 +01:00 |
Pietro Delugas
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a997eac2e2
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Merge branch 'fix_hubbard' into 'develop'
DFT+Hubbard noncollinear (cleanup)
See merge request QEF/q-e!2187
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2023-11-29 09:55:22 +00:00 |
Iurii Timrov
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ec2b117bc3
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DFT+Hubbard noncollinear (cleanup)
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2023-11-29 09:55:22 +00:00 |
Pietro Delugas
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5b9bd8a9bd
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Merge branch 'spawoc' into 'develop'
Implementation of noncollinear DFT+U and DFT+U+V
See merge request QEF/q-e!2178
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2023-11-27 08:10:40 +00:00 |
giannozz
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5624594ef3
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Merge branch 'EPW_v_5.8' into 'develop'
EPW Version 5.8
See merge request QEF/q-e!2186
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2023-11-25 07:27:36 +00:00 |
Sabyasachi Tiwari
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e4860baefc
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EPW Version 5.8
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2023-11-25 07:27:36 +00:00 |
Luca
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a22fd8856d
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flag matrix_element_of_dSdtau
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2023-11-24 14:01:34 +01:00 |
Pietro Delugas
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12c2f58b90
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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
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2023-11-24 09:45:00 +00:00 |
Pietro Delugas
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3efdfb163a
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Merge branch 'd3hess_mod-v1' into 'develop'
Automatically run d3hess from phonon if requested
See merge request QEF/q-e!2181
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2023-11-24 09:44:15 +00:00 |
Luca
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0abe9ee4d1
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bugfix last iteration vc-relax
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2023-11-24 00:25:13 +01:00 |
Luca
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38a9d73f3d
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added tests and bugfix GPU
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2023-11-23 19:19:51 +01:00 |
Ye Luo
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fa4008cd7c
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Merge branch 'protect-oscdft-tests' into 'develop'
Activate oscdft tests only when enabled.
See merge request QEF/q-e!2185
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2023-11-23 00:00:29 +00:00 |
Ye Luo
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da7e05b987
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Activate oscdft tests only when enabled.
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2023-11-22 17:32:40 -06:00 |
Ye Luo
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c4304c62e0
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Merge branch 'develop' into 'develop'
Update qe-gipaw submodule to last commit.
See merge request QEF/q-e!2184
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2023-11-22 20:08:45 +00:00 |
S. Alexis Paz
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a207fe6df5
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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`.
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2023-11-22 15:38:25 -03:00 |
Ye Luo
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f8aa3b1260
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Merge branch 'fix-nvhpc' into 'develop'
Workaround NVHPC >= 23.3 bug
Closes #593
See merge request QEF/q-e!2183
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2023-11-22 17:07:46 +00:00 |
Ye Luo
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dded965863
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Workaround NVHPC >= 23.3 bug
https://gitlab.com/QEF/q-e/-/issues/593
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2023-11-22 10:37:46 -06:00 |
giannozz
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b8856b19f1
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Merge branch 'forcet' into 'develop'
PAW+Force Theorem
See merge request QEF/q-e!2182
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2023-11-22 09:23:53 +00:00 |
giannozz
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f2d84ad05e
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Merge branch 'rescale_input_mag' into 'develop'
Rescale input mag
See merge request QEF/q-e!2175
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2023-11-22 09:22:56 +00:00 |
Pietro Delugas
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03273982ed
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update documentation for starting_magnetization
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2023-11-21 15:03:28 +01:00 |
Paolo Giannozzi
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83a97f9a5c
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Unused variable removed
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2023-11-21 12:16:18 +01:00 |
Paolo Giannozzi
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6179e03984
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Last commit reverted, check added: PAW + force theorem was crashing.
Now an error messga is issued
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2023-11-21 12:15:12 +01:00 |
Pietro Delugas
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3939539e36
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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 .
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2023-11-21 08:58:04 +01:00 |
Pietro Delugas
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b7f85ad746
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rescale input-provided starting magnetizations with pseudo valences
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2023-11-21 08:58:04 +01:00 |
Pietro Delugas
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c317632d82
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add lrescalemag input variable
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2023-11-21 08:58:04 +01:00 |
Sasha Fonari
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dc4affc00b
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Add docs
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2023-11-20 09:43:38 -05:00 |
Paolo Giannozzi
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a79fcade47
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Cleanup of "force theorem" case
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2023-11-17 17:03:29 +01:00 |
Luca
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1a6a4ac047
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same "J0 error" for +U+V (sorry for double commit)
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2023-11-16 18:45:35 +01:00 |
Luca
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27feea3843
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Print error for noncolin=.true. and Hubbard J0
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2023-11-16 18:39:46 +01:00 |
Sasha Fonari
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ae7614f847
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Cleanup
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2023-11-15 14:01:09 -05:00 |
Sasha Fonari
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fcfbf66bef
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Automatically run d3hess from phonon if requested
Moved main d3hess code to PW/d3hess_mod
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2023-11-15 10:52:35 -05:00 |
Luca
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c64350b256
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bugfix in PW/src/gen_at_dy.f90
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2023-11-15 15:18:22 +01:00 |
Luca
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45b21df4c0
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call to errore outside the accelerated loop
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2023-11-14 21:25:29 +01:00 |
Luca
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70680e628c
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fixed CMakelists.txt
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2023-11-14 20:40:09 +01:00 |
Ivan Carnimeo
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9055681be6
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Merge branch 'calbec_fix' into 'develop'
Remove some overhead in calbec
See merge request QEF/q-e!2179
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2023-11-08 16:29:39 +00:00 |
giannozz
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a9f598eda6
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Merge branch 'oscdft_fix' into 'develop'
OS-CDFT minor fixes
See merge request QEF/q-e!2180
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2023-11-08 09:22:51 +00:00 |
Ivan Carnimeo
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3716480195
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Clean up
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2023-11-07 18:06:49 +01:00 |
Ivan Carnimeo
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330c43de2d
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Unused file in OS-CFT code (fix dependencies)
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2023-11-07 18:04:06 +01:00 |
Ivan Carnimeo
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984557a3d2
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Remove some overhead in calbec
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2023-11-07 17:56:56 +01:00 |
Luca
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5429cb371f
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bugfix compilation
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2023-11-07 15:29:30 +01:00 |
Luca
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166577a1e3
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Merge remote-tracking branch 'upstream/develop' into spawoc
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2023-11-04 15:24:26 +01:00 |
Luca
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7220ed3b04
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Merge branch 'develop' into spawoc
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2023-11-03 17:51:38 +01:00 |
giannozz
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f1c9bf394f
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Merge branch 'more-useless' into 'develop'
[skip-CI] Removal of more CUF variables
See merge request QEF/q-e!2176
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2023-11-03 08:51:59 +00:00 |
giannozz
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0549cfe5f9
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Merge branch 'develop' into 'more-useless'
# Conflicts:
# Modules/recvec.f90
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2023-11-02 17:40:57 +00:00 |