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1086 Commits

Author SHA1 Message Date
Paolo Giannozzi 3e887019f8 Too many tags closed in electron-phonon data file 2020-08-25 17:58:43 +02:00
Paolo Giannozzi d59300e883 make.depend files and related script updated 2020-08-17 19:04:40 +02:00
Samuel Ponce 3af2945d8e Solve issue with xml levels. 
The xml_openfile subroutine already set the root level.
Therefore should not be xmlr_opentag the Root one.
 2020-08-12 19:44:40 +02:00
Paolo Giannozzi 1490f5c059 ionode => meta_ionode 2020-08-09 22:44:00 +02:00
Paolo Giannozzi d88d7fb0c7 Oops ... now it works 2020-08-09 14:06:34 +00:00
Paolo Giannozzi 884a6f8cd2 Cleanup of input redirection: 
- reversed a recent change to "input_from_file" that has made temporary files
  "input_tmp.in" to appear after running many executables
- in epw_readin.f90 and phq_readin.f90, call to "input_from_file" replaced by
  "open_input_file"; added call to "close_input_file" to remove temporary file
- Various cleanup and streamlining
 2020-08-09 14:57:32 +02:00
giannozz bcef7ff81c Merge branch 'xml_ph' into 'develop' 
iotk removal from phonon code

See merge request QEF/q-e!974
 2020-08-07 16:10:38 +00:00
Jae-Mo Lihm 5d825c76fc Fix bug in ahc input check: missing argument in errore call. 2020-08-06 23:32:57 +09:00
Samuel Ponce 0c450d31f5 Check inputs that the user provides for PH and EPW. 
The idea is to use check_namelist_read so that the user know
exactly which input variable is problematic.

Also removal of a GOTO statement in epw_readin.f90

This was done by Pietro Delugas, Hari Paudyal and SP.
 2020-07-29 10:34:03 +02:00
Paolo Giannozzi 197de6b86e Oops 2020-07-18 13:28:47 +00:00
Paolo Giannozzi 5ac989898b Yet another dot_product mismatch in dimensions 2020-07-18 13:26:54 +00:00
Paolo Giannozzi f7608b9cc0 Two lines taken out of #ifdef, they were misplaced 2020-07-18 10:07:55 +00:00
Paolo Giannozzi 6e0fbdf221 Mismatched dimensions in one of the calls to dot_product 2020-07-18 09:39:32 +00:00
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
Paolo Giannozzi 536f454e14 Version number updated to 6.6 2020-07-17 09:32:53 +02:00
Paolo Giannozzi 20f6541b7a More zdotc replacement with dot_product 2020-07-17 09:30:41 +02:00
andreaurru247 c845ebcfbe Update of PHonon/examples/example07 to test noncollinear-magnetic calculations 2020-07-15 18:09:23 +02:00
andreaurru247 b5199f74ad Slight modification to PH/examples/example10 2020-07-15 18:06:21 +02:00
andreaurru247 66332bc80b Updates on the electric field linear response routines: generalization to the noncollinear-magnetic case 2020-07-15 18:00:49 +02:00
Paolo Giannozzi 11b30f49d7 Module modes brought back to where it belong. Dependencies updated 2020-07-15 07:27:17 +00:00
giannozz 0ac771f089 Epw modes 2020-07-14 09:45:23 +00:00
Oscar 855844dad1 solve make.depend conflict 
remove _tpw routines
 2020-07-13 16:33:51 +00:00
Paolo Giannozzi 5d6b12253a Merge branch 'develop' of gitlab.com:giannozz/q-e into xml_ph 2020-07-08 22:42:35 +02:00
Paolo Giannozzi a33b2473e8 mp_world removal 2020-07-07 18:16:33 +02:00
Paolo Giannozzi dbceb6a013 Bug in fd_ef.f90 spotted by John Kendrick - fixes issue #202 2020-07-07 17:29:06 +02:00
Paolo Giannozzi 988643e424 Better (or less bad) fix for out-of-order tags 2020-07-06 08:06:18 +00:00
giannozz 1a4c474c58 Merge branch 'fixes' into 'develop' 
Bug fixes

See merge request QEF/q-e!986
 2020-07-03 17:40:46 +00:00
Iurii Timrov d6252e8633 Bug fixes: 
1) Hubbard force and stress was crashing with gfortran
2) PHonon and TDDFPT was crashing in the noncollinear case
 2020-07-03 17:40:46 +00:00
Paolo Giannozzi ebe74d8894 Miscellaneous small problems 
Compilation with gfortran and debug flags reveals a few instances of unitialized
variables and out-of-boubd errors, recently added. IMPORTANT NOTICE: until now,
variable "domag" was set to true for colinear calculations in the data file. It is
unused in that case, but it seems to me more sensible to set it to false. Noticed
when moving misplaced checks in recently added "ahc" phonon variables.
 2020-07-03 15:52:05 +00:00
Jae-Mo Lihm d77331b1f8 Allow image when writing dvscf files 2020-07-02 19:49:55 +09:00
Paolo Giannozzi 774f8987c0 Final details 2020-06-30 14:45:06 +00:00
giannozz 06626e9a67 Revert "Auxiliary file fildyn.0 is never in xml format even if fildyn.N.xml files are" 
This reverts commit 1581506196
 2020-06-29 14:53:40 +00:00
Paolo Giannozzi 01b4b4a9f3 Case "fpol" (example 9 of phonon) was broken 2020-06-29 12:46:56 +02:00
Paolo Giannozzi 096ee034a5 Removal of iotk from phonon completed. 
Still something to be fixed in epw_mob and epw_soc tests
 2020-06-28 17:25:58 +00:00
Paolo Giannozzi 51e2ca6cc1 First round of iotk replacement in the phonon code seems to work, or at least, 
all tests pass. An extension and a workaround are needed in order to read files
generated by iotk with the simplified xml tools.
Quantum entanglement is nothing compared to phonon files entanglement.
 2020-06-26 14:55:55 +00:00
Paolo Giannozzi 796908a04b WIP: iotk removal from phonon code 2020-06-25 16:54:38 +00:00
Iurii Timrov d1e59b27dc Fixed the correct handling (writing and reading) of dnsscf in DFPT+U. 
This functionality is still disabled by default (still requires testing).
 2020-06-24 15:53:31 +02:00
Samuel Poncé 42ad5523c9 Merge branch 'iotk_epw' into 'develop' 
Last iotk call moved out from EPW (in a moderately elegant way)

See merge request QEF/q-e!969
 2020-06-24 07:55:48 +00:00
Paolo Giannozzi 26555cc2d6 Last iotk call moved out from EPW (in a moderately elegant way) 2020-06-23 18:05:56 +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
Samuel Ponce edeecb7312 Extract read_disp_pattern from EPW and replace read_modes in PH. 
This is to avoid duplications and facilitate the move out of iotk.
 2020-06-23 14:07:21 +02:00
Samuel Ponce a2a8ae1162 Partial removal of iotk from EPW. 2020-06-23 11:20:21 +02:00
Paolo Giannozzi bf2c6055c1 [skip-CI] Auxiliary codes q2trans.x and q2trans_fd.x are unmaintained and obsolete 2020-06-20 08:39:20 +02:00
Paolo Giannozzi 1e9e2925ae Yet another ill-conceived format, noticed by Mauro Sgroi 2020-06-11 19:13:33 +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
Paolo Giannozzi e672094617 Since someone tried to use FD: calls to read_file_new and linking fixed. 
Fixes issue #191 (hopefully)
 2020-06-08 18:58:03 +02:00
Paolo Giannozzi 08a3e2866c Under some not-so-unusual circumstances: ibrav=0 or ibrav corresponding to a 
less symmetric case, the scf code may find symmetries that are not compatible
with the FFT grid (e.g., they mix axis with different FFT dimensions).
Added a check in the phonon code to ensure that this does not happen.
Noticed by Matteo Calandra.
 2020-06-08 18:40:55 +02:00
giannozz e53a03bc16 Merge branch 'no_ekin_density' into 'develop' 
Meta-GGA from GGA calculation

See merge request QEF/q-e!942
 2020-05-21 16:52:28 +00:00
Michael Hutcheon edbb1ad4f1 Fixed error check in solve_linter.f90 2020-05-21 16:52:15 +00:00