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101 Commits

Author SHA1 Message Date
Jae-Mo Lihm 2d1bb55362 Remove this_pert_is_on_file. hp_dvpsi_pert is called once for each ik. 2021-08-30 18:31:18 +09:00
Jae-Mo Lihm 6316753cf3 Use sternheimer_kernel in HP 2021-08-30 18:27:49 +09:00
Jae-Mo Lihm b852b784fb Move adddvhubscf and adddvscf_ph_mag from PH to LR_Modules. Create ldaU_lr 2021-08-30 15:38:06 +09:00
Jae-Mo Lihm d97f2ef34d Remove unused variables in hp_solve_linear_system 2021-08-30 14:23:13 +09:00
Pietro Delugas 3e3045a15e [skip-CI] updating input file documentation 
plus changing version number from 6.8.0 to 6.8 as in release notes and
other documentation
 2021-07-16 12:39:10 +02:00
Iurii Timrov 43df6f5c70 Change the format of printing chi matrices in HP 2021-07-09 17:25:20 +00:00
Paolo Giannozzi 7329909ad9 Renaming of some routines for atomic wavefunctions: 
tab_atwfc[_d] is the interpolation table;
It is computed in init_tab_atwfc;
interpolation takes place in interp_atwfc[_gpu].
 2021-04-15 09:40:53 +02:00
Jae-Mo Lihm e59e176fcd Revert "Merge branch 'revert-c395d46c' into 'develop'" 
This reverts commit 194acab48e, reversing
changes made to c395d46c8d.
 2021-04-03 12:26:30 +09:00
Pietro Delugas 78fc480a78 Revert "Merge branch 'commutator' into 'develop'" 
This reverts merge request !1368
 2021-04-02 16:03:58 +00:00
Jae-Mo Lihm 023fe5c89f Move commutator_Hx from LR_Modules to PW. Update make.depend 2021-04-02 10:46:26 +09:00
Jae-Mo Lihm e86b3ef7fa Fix problem with iuatswfc in HP 2021-04-02 09:12:01 +09:00
Jae-Mo Lihm e6182ea905 Add wrapper for cft_wave + apply_dpot 2021-02-23 17:31:52 +00:00
Paolo Giannozzi 4a337f742b Merge https://gitlab.com/QEF/q-e into devel-upflib 2021-02-15 08:47:55 +00:00
Iurii Timrov 3acf12ac79 Added new references for the HP code 2021-02-10 16:52:57 +01:00
Paolo Giannozzi 471da0ab46 Merge https://gitlab.com/QEF/q-e into devel-upflib 2021-01-23 19:28:44 +00:00
Paolo Giannozzi 671f25d895 Merge https://gitlab.com/QEF/q-e into devel-upflib 2021-01-19 17:44:14 +00:00
Paolo Giannozzi 0b7c6cda37 Instructions for running examples collected into a single file 2021-01-19 14:19:23 +01:00
Daniele Cesarini 586f66aadf Introduce CUDA support in CMake with some refactoring. 2021-01-18 14:50:50 +00:00
Andrea Ferretti 504ce31a46 init_us_1 moved to upflib 2021-01-16 01:07:21 +01:00
giannozz d99ce05cf0 Merge branch 'xc_lib' into 'develop' 
XClib

See merge request QEF/q-e!1274
 2021-01-15 15:50:06 +00:00
Paolo Giannozzi 5f59ee72be Workaround to prevent annoying and confusing errors when closing laxlib after 
recent changes. The present solution is suboptimal: laxlib should ideally be
initialized just before using it and closed just after using it, but it is not
obvious to figure out when it is actually used in the phonon code.
 2021-01-14 13:15:51 +00:00
Paolo Giannozzi 52a4a8c8f6 More parallel linear-algebra initalization, plus updates to make.depend 2021-01-12 12:31:57 +00:00
fabrizio22 46494302bd XClib - beef interfaces only in XClib (by Paolo) 2021-01-06 16:06:22 +01:00
fabrizio22 509ce8ad64 XClib - all in module xc_lib 2021-01-06 15:42:52 +01:00
fabrizio22 c22c36e33e XClib - cmake set 2021-01-06 15:38:31 +01:00
fabrizio22 04f8378f2f XClib - funct into XClib-fixes 2021-01-06 15:36:00 +01:00
fabrizio22 c1337867b2 XClib - lib name changed 2021-01-06 15:36:00 +01:00
fabrizio22 2f933d101e XClib - lda - scratch 2021-01-06 15:31:24 +01:00
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
giannozz de02a35b17 Merge branch 'version' into 'develop' 
Version

See merge request QEF/q-e!1216
 2020-11-29 20:51:04 +00:00
Anton Kokalj 8f511f4edd An issue with spacing caused the two floats to be adjacent to one another if they are sufficiently large, which causes q2r to crash when reading the files. Adding an additional space fixes this issue. 2020-11-29 20:49:26 +00:00
Paolo Giannozzi 8291bff91b The trick to get the version number from file include/qe_version.h 
exported to "make doc"
 2020-11-24 12:37:45 +00:00
giannozz 19808b9be9 Merge branch 'dyn-libs' into 'develop' 
[CMake] Fixed dynamic library compilation

See merge request QEF/q-e!1208
 2020-11-23 12:31:06 +00:00
Daniele Cesarini b2a4a6b89f Fixed shared library compilation 2020-11-23 12:16:32 +01:00
Paolo Giannozzi 9b658b778a [skip-CI] Documentation regenerated 2020-11-23 08:41:17 +00:00
Iurii Timrov 374d5b8f37 Minor fix for the DFT+U case 2020-11-11 10:24:38 +01:00
Iurii Timrov fa95d03ab2 Fix typos 2020-10-29 10:03:34 +01:00
Iurii Timrov cda7f738f6 Modified the HP code such that it can be used for printing 
the indices of inter-cite couples (for DFT+U+V) without
computing Hubbard U and V parameters. This is useful for
cases when DFT+U+V is used for large supercells (U and V
can be computed for a primitive cell and then ported to
a supercell with the correct indices for couples).
 2020-10-26 16:54:12 +01:00
Iurii Timrov 2b8fd7ea48 In the HP postprocessing routine added some explanations 
how to solve the problem of missing elements during the
reconstruction process of the response matrix chi.
 2020-10-22 11:12:13 +02:00
Daniele Cesarini 2940caddd6 Dependencies to compile QE in shared libraries 2020-09-29 18:11:33 +02:00
Daniele Cesarini fc09ef40e4 Removed cmake function preprocessing and replaced with _qe_add_global_target 2020-09-29 18:11:32 +02:00
Daniele Cesarini 90840d6caf Fix preprocessor flags for Fortran files 2020-09-29 18:11:32 +02:00
Daniele Cesarini 9246f191ac Restricted dependency visibility for cmake targets 2020-09-29 18:11:31 +02:00
Daniele Cesarini d912e3905c Added missing QE packagies to cmake 2020-09-29 18:11:31 +02:00
Iurii Timrov f2c46bc9b6 Bugfix in HP: kunit must be reset to 1 in the loop over atoms 
that must be perturbed. This bug appears usually when a shifted
k point mesh is used.
 2020-07-21 17:14:14 +02:00
giannozz aa272a9444 *.pdf, html, txt files updated 2020-07-17 10:44:05 +02:00
giannozz 32a6dbab24 VERSION=git changed to VERSION=6.6 in Makefiles. The documentation machinery 
is completely crazy: one has to change the version number in 1001 places
 2020-07-17 10:32:01 +02:00
Iurii Timrov 8c1b270e27 Improved documentation and output format of the TDDFPT codes 2020-07-17 07:13:14 +00:00
Paolo Giannozzi 11b30f49d7 Module modes brought back to where it belong. Dependencies updated 2020-07-15 07:27:17 +00:00
Iurii Timrov 37f0c34ff4 1) DFT+U+V: moved sc_size to Modules/parameters.f90. 
Now, just by changing sc_size it is possible to control the
size of the virtual supercell that is used in DFT+U+V to
generate couples Hubbard_V(i,j). By default, sc_size=1 which
corresponds to 3x3x3. By setting sc_size=2 the supercell
will be 5x5x5. The supercell is determiend as:
(2*sc_size+1) x (2*sc_size+1) x (2*sc_size+1).
Now, the size of Hubbard_V arrays is automatically adjusted
if sc_size is changed in Modules/parameters.f90
2) Other small miscellaneous changes
 2020-07-08 19:05:00 +00:00