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15669 Commits

Author SHA1 Message Date
Alberto Otero de la Roza 43359b6fab merge with upstream/develop and resolve conflicts; warn instead of crash if vdw_corr not known 2019-08-07 12:08:26 +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
Alberto Otero de la Roza 8846383a5f resolved merge request conflict in PHonon/PH/phq_readin.f90, reading the &inputph namelist 2019-08-07 11:10:42 +02:00
Alberto Otero de la Roza 1ef3def9fe remove stale file 2019-08-06 22:19:17 +02:00
giannozz a757b6cf1a Merge branch 'myqe' into 'develop' 
Bug in at2celldm for ibrav=91 spotted by Tone

See merge request QEF/q-e!552
 2019-08-06 09:12:25 +00:00
Alberto Otero de la Roza 54e5239530 add the diagonalization option to ph.x: allows changing the diagonalization method in the non-scf calcs 2019-08-06 00:55:15 +02:00
Alberto Otero de la Roza d2ceee84f7 some cleanup in PW's and PH's xdm 2019-08-05 23:42:19 +02:00
Alberto Otero de la Roza 631cc40f99 PW: have punch write the xdm.dat file in the tmp directory 2019-08-05 23:25:54 +02:00
Alberto Otero de la Roza 80b69e3c21 crash if the vdw_corr is not one of the valid options 2019-08-05 21:40:43 +02:00
Paolo Giannozzi deaf26f62e Bug in at2celldm for ibrav=91 spotted by Tone 2019-08-05 19:44:25 +02:00
giannozz 889ccbf510 Merge branch 'lrlib' into 'develop' 
clean lr_readin.f90 and cheange names

See merge request QEF/q-e!551
 2019-08-05 11:36:04 +00:00
Oscar Baseggio 48ddc7c47e clean TDDFPT/src/lr_readin.f90 
change name:
ph_lanczos_iter.f90 -> LR_Modules/lanczos_pseudohermitian.f90
bo_lanczos_iter.f90 -> LR_Modules/lanczos_nonhermitian.f90
 2019-08-05 09:36:46 +02:00
Alberto Otero de la Roza cd5f3cac63 fix error in atom assignment to mpi ranks 2019-08-05 01:34:59 +02:00
Alberto Otero de la Roza 15dd69c9bd first implementation of the XDM contribution to the dyn. matrix in ph.x 2019-08-05 00:27:21 +02:00
giannozz ca02b997fa Merge branch 'myqe' into 'develop' 
Misc fixes

See merge request QEF/q-e!550
 2019-08-03 16:11:28 +00:00
Paolo Giannozzi 95681ee19e Misc fixes: 
- some compilers don't like to pass pointers that are neither set nor explicitly nullified
- configure updated to reflect the latest changes
 2019-08-03 08:37:46 +02:00
giannozz 11dc28db25 Merge branch 'supprt-ppc64-pgi' into 'develop' 
Add pgi support for non-X86 systems.

See merge request QEF/q-e!544
 2019-08-02 18:53:25 +00:00
giannozz 435ef6aae7 Merge branch 'lrlib' into 'develop' 
ph_lanczos_iter.f90 and bo_lanczos_iter.f90;

See merge request QEF/q-e!549
 2019-08-02 18:39:59 +00:00
giannozz 09b3294525 Merge branch 'develop01' into 'develop' 
Add a new input variable that controls the nb of

See merge request QEF/q-e!548
 2019-08-02 18:29:25 +00:00
giannozz 158b310e64 Merge branch 'smallfix' into 'develop' 
A small fix for enforced input_dft

See merge request QEF/q-e!547
 2019-08-02 18:28:43 +00:00
giannozz 0ca0b4edf5 Merge branch 'fix-type-mismatch' into 'develop' 
HP: Fix type mismatch errors

See merge request QEF/q-e!543
 2019-08-02 18:28:09 +00:00
giannozz 4d702ed899 Merge branch 'develop' into 'develop' 
Variable "psi_rhoc_work" was not deallocated.

See merge request QEF/q-e!542
 2019-08-02 18:27:17 +00:00
giannozz e0d0d3c167 Merge branch 'fix_ibrav' into 'develop' 
fixing printout of ibrav in xml data file

See merge request QEF/q-e!541
 2019-08-02 18:20:53 +00:00
Pietro Delugas 2b61bc1bbc fixing printout of ibrav in xml data file 
* The printout of ibrav in xml data file could be wrong if the
initializing routine had to be called multiple times because of the
missed  iinitialization of optional pointers to NULL pointer.

* to describe cases with  ibrav < 0 the  new boolean attribute
  use_alternative_axes has been  added to the atomic_structure element
  in the xml schema, ibrav < 0 corresponds to bravais_index = abs(ibrav)
  and use_alternative_axes = .true.

* more pointers to optional arguments are now initialized run time for
  the same reason
 2019-08-02 18:20:53 +00:00
Oscar Baseggio 941f69fb1d create ph_lanczos_iter.f90 and bo_lanczos_iter.f90; 
and move lr_dot.f90 from TDDFPT/src to LR_Modules
 2019-08-02 16:48:10 +02:00
Samuel Ponce ba7f43b489 Add a new input variable that controls the nb of 
conduction carriers in the Ziman's conductivity formula.
 2019-08-01 16:13:37 +01:00
Iurii Timrov b8fbb75bf7 Merge branch 'fixTDDFPTtests' into 'develop' 
Fix tddfpt tests

See merge request QEF/q-e!546
 2019-07-30 14:57:10 +00:00
Oscar Baseggio 1848bcb906 solve nosym problem in gamma_only case 2019-07-30 16:19:53 +02:00
Fabrizio Ferrari 120b6c9935 A small fix for enforced input_dft 2019-07-30 09:26:55 +00:00
Oscar Baseggio 0ae593a4d3 now 'nosym' is define from symm_base (before from input_parameter). So 
in gamma examples is necessary insert nosym = .true.
 2019-07-29 15:29:20 +02:00
Oscar Baseggio 6873ae8500 Fixed a bug in TDDFPT code. now wfcdir is initialized 2019-07-29 15:29:20 +02:00
Pietro Delugas 70d8fb3515 Merge branch 'fix_paw_spinorb' into 'develop' 
fix PAW spinorb

See merge request QEF/q-e!545
 2019-07-29 12:25:06 +00:00
fabrizio22 6e5f793c83 fix PAW spinorb 2019-07-29 12:00:24 +02:00
Ye Luo 4fab5fba59 Add pgi support for non-X86 systems. 2019-07-25 13:24:56 -04:00
Nick Forrington a2672add31 HP: Fix type mismatch errors 2019-07-23 11:09:44 -04:00
Pietro b385f6dbe0 Variable "psi_rhoc_work" was not deallocated. 2019-07-22 06:26:08 +00:00
giannozz 2b3463d23e Merge branch 'ford-pw-01' into 'develop' 
Ford in PW and code style

See merge request QEF/q-e!539
 2019-07-19 08:15:49 +00:00
giannozz e64165cf5c Merge branch 'develop01' into 'develop' 
Update test-farm to add MPI+openMP test.

See merge request QEF/q-e!540
 2019-07-19 05:34:49 +00:00
Samuel Ponce a9bc99e345 Update test-farm to add MPI+openMP test. 2019-07-18 22:42:09 +01:00
fabrizio22 a2e08a08ad Aligned with develop 2019-07-18 17:30:10 +02:00
giannozz 57fccdcd5e Merge branch 'myqe' into 'develop' 
With no k-points on some processor, routine efermig had an out-of-bound error

See merge request QEF/q-e!538
 2019-07-18 13:10:33 +00:00
giannozz 537144e4d1 With no k-points on some processor, routine efermig had an out-of-bound error 2019-07-18 15:00:25 +02:00
giannozz f8eb814d8f Merge branch 'develop01' into 'develop' 
Modify the Si psp for the USPP test in EPW.

See merge request QEF/q-e!537
 2019-07-18 10:47:50 +00:00
Samuel Ponce 7524ce1483 Modify the Si psp for the USPP test in EPW. 
Indeed the Si psp was a NC psp and not USPP.
Now both are USPP.
 2019-07-18 11:32:42 +01:00
giannozz 1b38e64701 Merge branch 'myqe' into 'develop' 
Dumb compilation error

See merge request QEF/q-e!536
 2019-07-18 05:52:09 +00:00
Paolo Giannozzi 8183b7ecb0 Dumb compilation error 2019-07-18 07:43:42 +02:00
giannozz ae0b350e86 Merge branch 'master' into 'develop' 
Initialization of energy and potential added in xc_drivers

See merge request QEF/q-e!535
 2019-07-17 18:31:25 +00:00
fabrizio22 63a9bc6636 Initialization of energy and potential in xc_drivers added 2019-07-17 17:50:12 +02:00
giannozz 50d6655eac Merge branch 'myqe' into 'develop' 
Unexpected side effects of removal of "input_parameters" in phonon

See merge request QEF/q-e!534
 2019-07-17 15:08:01 +00:00
Paolo Giannozzi efb97211c4 Unexpected side effects of removal of "input_parameters" in phonon: 
it is used in an obscure and nonlocal way. Reverted for the time being.
Some more cleanupo here and there
 2019-07-17 16:55:45 +02:00