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176 Commits

Author SHA1 Message Date
Ye Luo 10dda1a497 Move custom targets to individual components. 2021-12-22 10:23:40 -06:00
Tone Kokalj 29419a158d version set to 7.0 2021-12-18 20:49:27 +01:00
Iurii Timrov 2355c74478 tot_magnetization and lgamma_gamma tricks 2021-11-30 19:39:28 +00:00
Iurii Timrov be18c36f75 Various improvements in the HP code 2021-11-27 21:13:27 +00:00
Paolo Giannozzi 5d74f827c4 Remove make.depend files from git 2021-10-24 21:29:29 +02:00
Paolo Giannozzi 9900252cd4 Reshuffling of spin-orbit variables 2021-10-22 07:56:50 +02:00
giannozz cfd8409e39 Merge branch 'develop' into 'us_acc' 
# Conflicts:
#   GWW/head/make.depend
#   PP/src/make.depend
 2021-10-07 08:41:00 +00:00
Jae-Mo Lihm c434632f1b Add timers to PH and HP 2021-10-04 22:45:25 +09:00
giannozz bae6d4afdd Merge branch 'develop' into 'us_acc' 
# Conflicts:
#   PHonon/PH/compute_drhous_nc.f90
 2021-09-14 10:19:51 +00:00
Jae-Mo Lihm 4e2fdc2b17 Refactor the factor of 2 in efermi_shift with PAW 2021-09-10 14:47:22 +09:00
Paolo Giannozzi e2c4b34e76 Alignment to latest changes 2021-09-09 20:58:40 +02:00
giannozz 72c5c4e267 Merge branch 'develop' into 'us_acc' 
# Conflicts:
#   GWW/CMakeLists.txt
#   PHonon/PH/solve_linter.f90
 2021-09-09 15:47:09 +00:00
Jae-Mo Lihm a3246a258f Split ef_shift and ef_shift_wfc 2021-09-08 13:41:52 +09:00
Jae-Mo Lihm eed27240e3 Rename ef_shift.f90 to efermi_shift.f90 2021-09-06 23:39:13 +09:00
Jae-Mo Lihm 54529db8b9 Fix bug in hp: ef_shift adds 0.5*becsum1 but hp_ef_shift adds becsum1 2021-09-05 23:01:09 +09:00
Jae-Mo Lihm 2630dc1b65 Update CMakeLists and make.depend 2021-09-05 22:34:54 +09:00
Jae-Mo Lihm c2dcb60802 Remove hp_efermi_shift, use efermi_shift in LR_Modules 2021-09-05 22:32:00 +09:00
giannozz 8495cdf4aa Merge branch 'develop' into 'us_acc' 
# Conflicts:
#   GWW/gww/Makefile
#   GWW/simple_bse/Makefile
#   GWW/simple_ip/Makefile
#   HP/src/hp_solve_linear_system.f90
#   PHonon/PH/solve_e.f90
#   PHonon/PH/solve_linter.f90
#   QEHeat/src/make.depend
 2021-09-03 19:31:23 +00:00
Ivan Carnimeo 9698f31ab8 All codes updated with USE uspp_init 2021-09-01 22:46:44 +02:00
giannozz c8919b9124 Merge branch 'chi0' into 'develop' 
Modularize noninteracting density response calculation

See merge request QEF/q-e!1493
 2021-09-01 10:02:34 +00:00
Jae-Mo Lihm 107e7f5406 Update make.depend 2021-08-30 18:53:38 +09:00
Jae-Mo Lihm 70685a0078 Add all_conv output to sternheimer_kernel to check convergence 2021-08-30 18:52:26 +09:00
Jae-Mo Lihm 99f7324917 Remove unused variables in hp_solve_linear_system 2021-08-30 18:40:53 +09:00
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
Paolo Giannozzi 31a7d9a284 Some more Makefile simplification 2021-08-27 11:07:16 +02:00
Paolo Giannozzi cd71868a3a Simplification and cleanup of Makefiles 
The list of all general-purpose modules is defined once and for all in make.inc
and used everywhere. Can be further improved. IMPORTANT: re-run configure!
 2021-08-26 22:26:28 +02:00
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
Iurii Timrov ce62279c80 1) Some optimization of Hubbard force and stress 
2) Improvment of intersite_V.f90 for corner cases
3) Bugfix in HP for DFT+U+V (I do not add this to the
release notes because this part of the code has not
been released officially yet)
 2020-07-02 17:26:28 +02:00
Iurii Timrov db9f79ce22 1) Added references for the HP code 
2) Small bugfix in PHonon+U in the spin-polarized case
   (symmetrization of the response occupation matrix when
    the Hubbard channel is "s", which is never the case,
    but in principle can be chosen as such).
 2020-06-23 17:53:59 +02:00
Paolo Giannozzi 6147076521 Cleanup of symmetrization in real space: 
- subroutine "ruotaijk" deleted and replaced by "rotate_grid_point", that does
  quite the same thing but requires on input the symmetry operation in "scaled"
  form, that is, suitable for directly transforming FFT grid point indices.
- subroutine "scale_sym_ops" added: trasforms rotation matrices and fractional
  translations into "scaled" form, checking their consistency with the FFT grid.

Advantages: slightly cleaner, definitely safer, faster.

Usage: define local variables ftau, s_scaled as (for instance):
  integer :: ftau(3,nsym), s_scaled(3,3,nsym)
Initialize ftau and s_scaled (nr1,nr2,nr3 for the chosen FFT grid):
  call scale_sym_ops (nsym, s, ft, nr1, nr2, nr3, s_scaled, ftau)
Then for sym.op. "isym", the rotated (ri,rj,rk) of grid point (i,j,k) is
       call rotate_grid_point( s_scaled(1,1,isym), ftau(1,isym), &
                               i, j, k, nr1, nr2, nr3, ri, rj, rk )
BEWARE: should be safe but it is untested for sym_band and pw2wannier
 2020-06-09 15:03:34 +02:00
giannozz 1b072fbc4f First compiling version of QE with initial "pseudolib" in upflib/. 
Most of the changes consist in small updates to Makefile and make.depend and
in the replacement of module "parameters" with "upf_params" whenever variables
lmaxx and lqmax are USEd. Routine "read_pseudo" moved back to Modules/;
"simpsn" moved to upflib/; a copy of "matches" temporarily added to upflib/

Note that everything compiles (except EPW) but nothing has been tested yet!
 2020-04-25 19:13:15 +00:00
Iurii Timrov 756e135cd6 1. Extension of the HP code to compute also inter-site V (DFT+U+V case) 
2. Extension of the XSpectra code to DFT+U+V
3. Hubbard forces and stress: now the (ortho-)atomic orbitals
   are read from file (and not recomputed as before)
4. Added examples for the DFT+U+V case in PW and HP
5. Various other small improvements and optimizations
 2020-04-17 11:01:51 +00:00
af f49c46c624 Update hp_postproc.f90 2020-03-20 14:55:08 +00:00
Carlo Cavazzoni 2af0e629ab Revert "Merge branch 'revert-c25e9f31' into 'develop'" 
This reverts merge request !775
 2020-02-01 09:14:20 +00:00
Carlo Cavazzoni a91d32bc5f Revert "Merge branch 'develop' of gitlab.com:QEF/q-e into develop" 
This reverts commit c25e9f3126
 2020-02-01 08:58:44 +00:00
Paolo Giannozzi ffd53eb4da Dependencies updated 
Two routines in KS_Solvers/PPCG aligned to latest LAXlib changes
 2020-01-28 14:58:32 +00:00
Pietro Delugas 667feee01b Merge branch 'laxlib' into 'develop' 
Laxlib

See merge request QEF/q-e!558
 2020-01-28 13:49:50 +00:00
giannozz f47d5d99c9 More zdotc removal 2020-01-27 21:11:00 +01:00
carcava 45522b457e Merge branch 'develop' into laxlib 
Conflicts:
	CPV/src/cglib.f90
	CPV/src/cplib.f90
	CPV/src/ldaU.f90
	CPV/src/ldaUpen.f90
	CPV/src/nl_base.f90
	CPV/src/ortho.f90
	CPV/src/wave.f90
 2020-01-25 11:01:23 +01:00
Paolo Giannozzi 49ceb8cbc0 More cleanp of unused variables 2020-01-13 14:49:31 +00:00
Paolo Giannozzi 3a5b0df082 More removal of unused references to DDOT 2020-01-09 15:33:14 +00:00
Carlo Cavazzoni 39b95ce7c7 Merge branch 'develop' into laxlib 
Conflicts:
	LAXlib/mp_diag.f90
	PP/src/projwfc.f90
	PW/src/pwscf.f90
 2019-11-09 10:39:17 +01:00
Iurii Timrov f57e75f395 Minor changes to the documentation 2019-10-16 11:33:23 +02:00
Carlo Cavazzoni f79543aa83 Merge branch 'develop' of gitlab.com:QEF/q-e into develop 2019-09-06 12:57:51 +02:00
Paolo Giannozzi 322f6b2d6b Removal of unused variables 2019-08-21 09:51:27 +02:00
Carlo Cavazzoni 2013cbf5ed Merge branch 'develop' of gitlab.com:QEF/q-e into develop 
Conflicts:
	LAXlib/make.depend
 2019-08-10 18:54:58 +02:00
Carlo Cavazzoni 27adf6d690 - more disentanglement with LAXlib, quite some change inside LAXlib, still few outside. 
Next we have to deal with the removal of the use descriptors stuff
 2019-08-10 18:49:26 +02:00
Paolo Giannozzi ebbb788aa8 No need to add a new variable "isolveph" containing information on the 
diagonalization for the phonon code: existing variable "isolve" does the job.
make.depend updated
 2019-08-07 19:46:20 +02:00
giannozz 4744776b1b Merge branch 'phdiagopt' into 'develop' 
Add diagonalization option to ph.x

See merge request QEF/q-e!554
 2019-08-07 17:18:14 +00:00
Carlo Cavazzoni 5fbc6ecc9c - LAXlib made independent from other module 2019-08-07 14:27:02 +02:00
Alberto Otero de la Roza 2e5ab44581 make the isolveph argument of LR_Modules/setup_nscf.f90 non-optional 2019-08-07 11:43:49 +02:00
Nick Forrington a2672add31 HP: Fix type mismatch errors 2019-07-23 11:09:44 -04:00