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5384 Commits

Author SHA1 Message Date
Pietro Bonfa b0ef9261f0 Removed dependency from kinds and verbosity in modules for data duplication and suppressed debug messages from verbose output (only shown when compiling with _DEBUG flag) 2021-01-04 11:08:19 +01:00
Paolo Giannozzi 93ea75bbbc Removal of several annoying printouts 2021-01-01 21:01:38 +01:00
Paolo Giannozzi b6cf86674a Incorrect occupations was written to data file if input info was not present, 
as e.g. in phonon calculations - could break phonon restart
 2020-12-31 18:31:47 +01:00
MinoruOtani 13bb552835 update INPUT_PW.html & INPUT_PW.txt 2020-12-30 22:18:36 +09:00
Satoshi Hagiwara eb945e2b75 fix cycle dependency for FCP 2020-12-30 22:18:36 +09:00
Paolo Giannozzi fba0233b37 More bfgs cleanup: removal of useless module variable iunbfgs, cell 
constraints passed as arguments (is this really necessary?), not via module
 2020-12-29 11:00:07 +01:00
Paolo Giannozzi 81fc1e5159 bfgs reads and writes from file, whose name is built from tmp_dir, prefix, and 
a file name. tmp_dir was passed as a variable in the call, prefix was passed
via a module, the file name is hardcoded. It seems to me more sensible to pass
the file name including the path as a single variable.
 2020-12-29 09:49:48 +01:00
Paolo Giannozzi 43efc5bc00 Initalization of bfgs simplified 2020-12-28 18:56:42 +01:00
Paolo Giannozzi 4a903e7068 Cleanup of bfgs initialization 2020-12-28 10:51:18 +01:00
Paolo Giannozzi 1c652330a8 Better specify meaning of nstep in MD (see issue #266) 2020-12-28 10:49:46 +01:00
Paolo Giannozzi aeaceef954 Variable "ignore_wolfe" is not really needed and can be removed from input. 
Also: variable "fixatom" is no longer used in bfgs and can be removed.
 2020-12-27 17:39:16 +01:00
Paolo Giannozzi da6b5b6e17 Minor cleanup (removal of unused variables) 2020-12-26 22:59:11 +01:00
MinoruOtani 6dd12ee80a fix if-clause for reading Fermi energy 2020-12-25 16:47:34 +09:00
MinoruOtani dcde3263a2 fix print esm 2020-12-24 13:16:39 +09:00
MinoruOtani 3c6c720772 revert phfact 2020-12-24 13:09:18 +09:00
MinoruOtani be4c0debcd fix CMakefile for gcscf 2020-12-24 13:09:18 +09:00
MinoruOtani bf5e2833b1 add TODO memo (check the order of IF statement) 2020-12-24 13:09:18 +09:00
MinoruOtani 6293b9a490 update ESM_example in PW & NEB for GCSCF 2020-12-24 13:09:17 +09:00
Satoshi Hagiwara 86c7872faf add GC-SCF (S. Nishihara) 2020-12-24 13:09:17 +09:00
MinoruOtani 55194d93b0 fix CMakefile for esm again 2020-12-24 13:09:17 +09:00
MinoruOtani 31e950e5b6 update ESM_example in PW & NEB for FCP 2020-12-24 13:09:17 +09:00
MinoruOtani ca7e4c7a8d fix FCP 
lfcpopt & lfcpdyn are replaced by lfcp.
 2020-12-24 13:09:16 +09:00
MinoruOtani 4ddc6f55ac fix CMakefile for esm 2020-12-24 13:09:16 +09:00
MinoruOtani 231aab1a34 update ESM_example in PW & NEB 2020-12-24 13:09:16 +09:00
MinoruOtani f615c435ec add phfact 
Phfact shifts the z-mesh by a half mesh when nr3 is even. (S. Nishihara)
 2020-12-24 13:09:16 +09:00
MinoruOtani bac3ab0c93 add esm_z_inv 
esm_z_inv avoid finding an irrelevant inversion symmetry. (S. Nishihara)
 2020-12-24 13:09:16 +09:00
MinoruOtani fd9a3ed174 divide esm.f90 (S. Nishihara) 2020-12-24 13:09:16 +09:00
MinoruOtani 94eab1ad86 skip force calc. if all if_pos()==0 2020-12-24 13:09:16 +09:00
Paolo Giannozzi 3997e8951f Reading the space-group index costs really nothing 2020-12-18 21:22:35 +00:00
Paolo Giannozzi f821589309 [skip-CI] Minor doc update 2020-12-15 10:59:30 +00:00
Pietro Bonfa d66616e746 Cleaned build system and dependencies 2020-12-14 11:13:08 +01:00
Paolo Giannozzi 2db3f3a396 Avoid anything that any compiler may interpret as an attempt to access arrays 
with zero dimension - GPU are especially hostile to zero-dimensional arrays
 2020-12-13 18:29:00 +00:00
Pietro Bonfa 6058a2f5f7 Merge branch 'gpu-develop' into paro_gpu 2020-12-10 17:27:12 +01:00
Pietro Bonfa 07c563620b Merge branch 'develop' into syncqe6 2020-12-06 18:31:33 +01:00
Pietro Bonfa af81968cf1 Merge branch 'develop' into syncqe6 2020-12-05 19:25:50 +01:00
Paolo Giannozzi a48a4142d9 [skip-CI] New pgf90 name 
The name change between pgf90 (v.19) and nvfortran (v.20) was still confusing
configure. Minor updates to the dependency-searching machinery.
 2020-12-05 09:16:08 +00:00
Ivan Carnimeo bf0eb980b5 Grimme D3 reference doi corrected 2020-12-04 15:59:29 +01:00
Hsin-Yu Ko 6257569df3 Merge branch 'develop' into mbd_develop 2020-12-01 14:38:19 -05:00
Pietro Delugas ada36d58da 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. 2020-11-30 10:29:24 +00:00
Pietro Bonfa 832ee20aba Merge branch 'develop' into gpu-develop 2020-11-30 10:50:14 +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
Pietro Bonfa 9529540d8d Merge branch 'develop' into syncqe5 2020-11-24 13:44:01 +01:00
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
Paolo Giannozzi 13eeeec330 Better condition for printout 2020-11-24 12:37:27 +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
giannozz 5c08f7cefd Merge branch 'afonari-develop-patch-23486' into 'develop' 
Print total energy, force, pressure thresholds in the output

See merge request QEF/q-e!1201
 2020-11-21 20:09:37 +00:00
giannozz 46a4930829 Small documentation updates 2020-11-21 20:07:38 +00:00
Szabolcs Goger 359f99a3fb fixing typos 2020-11-20 17:57:14 +01:00
Hsin-Yu Ko c4a7fcba71 Merge branch 'develop' into hyk-gsz.blocking_off_mbd_force_and_stress 2020-11-20 11:17:17 -05:00
Hsin-Yu Ko 27eba49c2f generated documentation for MBD based on Szabi note 2020-11-20 11:14:54 -05:00
Szabolcs Goger 2381f71c22 more elegant energy calculations 2 2020-11-20 15:25:51 +01:00
Szabolcs Goger 90735c203c more elegant energy calculations 2020-11-20 15:22:53 +01:00
afonari ca96fe4b6c Updated threshold labels in PW/summary.f90 2020-11-20 13:50:21 +00:00
afonari ca6f955060 Print total energy, force, pressure thresholds in PW/summary.f90 2020-11-20 12:51:54 +00:00
Szabolcs Goger 0745cad9eb fixed a typo 2020-11-20 10:50:55 +01:00
Szabolcs Goger 2bd93366b9 fixed pw_restart 2020-11-20 00:02:25 +01:00
Szabolcs Goger b467543116 fixed cmake compilation error 2020-11-19 23:36:59 +01:00
Szabolcs Goger c3fbff29f1 fixed the input bugs 2020-11-19 23:18:42 +01:00
Szabolcs Goger e25c43abd5 making sure ts_vdw is called 2020-11-19 20:31:38 +01:00
Szabolcs Goger 6dc08aeb43 changing the documentation 2020-11-19 20:25:31 +01:00
Szabolcs Goger bd163b5ed6 changing the input command to something nicer 2020-11-19 20:15:12 +01:00
Pietro Bonfa 6a6d95e22d Merge branch 'develop' into syncqe4 2020-11-19 11:02:23 +01:00
Pietro 499251fe25 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.
 2020-11-18 16:29:39 +00:00
Hsin-Yu Ko 7bd58ab72d Merge branch 'develop' into hyk.szabi_mbd_develop 2020-11-16 10:54:17 -05:00
Hsin-Yu Ko c2d8a06c74 automated compilation with libmbd (dirty hack) and sanity check for using PBE (tentative) 2020-11-16 10:44:07 -05:00
Hsin-Yu Ko f0762dc13b using the preferred vdw_corr input wrapper (tentative) 2020-11-16 10:04:28 -05:00
Paolo Giannozzi a463c3794a [skip-CI] Example for electric field updated to describe how to compute Z* 
(and how not to forget a sqrt(2) factor coming from "e" in Ry a.u.)
 2020-11-15 11:59:01 +01:00
Paolo Giannozzi 121dea5c4b A small format changes for a printout, plus: files 'e', 'eav', etc. etc., in 
adition to being 100% undocumented, do not follow the convention according to
which all files are either in directory $prefix.save/ or start with $prefix.
Upon suggestions by Andrii Shyichuk.
 2020-11-13 13:24:02 +00:00
giannozz 7eef73c92e Merge branch 'requests' into 'develop' 
Additional k-points for scf EXX bands calculation

See merge request QEF/q-e!1114
 2020-11-12 20:28:16 +00:00
Paolo Giannozzi 04a74419ed Oops ... incorrect version of a file was committed 2020-11-11 17:01:01 +00:00
Paolo Giannozzi ab0ac806b2 Fixed a few glitches in poor-man memory counter with lines too long, 
misinterpreted #if, multiple instructions per line
 2020-11-10 17:10:58 +00:00
Szabolcs Goger 3b91864041 libMBD implementation for single point calculation v0.9 2020-11-10 11:48:17 +01:00
Paolo Giannozzi 343efd98bf make.depend updated 2020-11-06 22:08:57 +00:00
Paolo Giannozzi 04c2d90c2b Do not keep two versions of the same file 2020-11-06 15:19:03 +00:00
Paolo Giannozzi 32c0a82f17 Check for esotic cases: number of bands shouldn't exceed number of PWs 2020-10-30 08:33:36 +00:00
Pietro Bonfa 8e13a4b5c2 Always use devxlib now that we have it 2020-10-22 16:51:13 +02:00
Davide Ceresoli 591611d935 Negative rho computed correctly 2020-10-22 10:27:04 +02:00
Paolo Giannozzi ba1ed79598 DOcumentation updated 2020-10-20 08:38:49 +02:00
Paolo Giannozzi fe94aee352 Make restart work also when disk_io is set to 'none'. With respect to the 
previous situation, it just requires to save the xml file when the run is
stopped, so the overhead is negligible. The functionality of "punch" is
marginally changed, but this is unlikely to affect any other case.
 2020-10-20 08:28:44 +02:00
Pietro Bonfa a53816c4de Now QE and QEGPU have the same makefiles! No more conflicts, yuppie! 2020-10-19 16:00:37 +02:00
Pietro Bonfa 05c866e91f Merge branch 'develop' into syncqe2 2020-10-18 17:50:41 +02:00
Paolo Giannozzi 1a6967f45c Checkallsym 
Removed questionable call to checkallsym when data is read; cleanup
 2020-10-17 17:20:29 +02:00
Paolo Giannozzi 635ef1c9bf [skip-CI] executables should be executable 2020-10-15 21:17:38 +02:00
Iurii Timrov b2ebccb36d Modification by M.Cococcioni 
Here is the accompanying explanation:
"What I achieved is that at the last step of a bfgs calculation, when it makes a final scf restarting from scratch (and latest atomic positions and cell) it reads the occupations from file. This way it does not loose the character of the ground state it had achieved during the DFT+U(+V) scf and vc-relax. Sometimes it is qualitatively different from a DFT one (e.g. it has a different order of states) and washing this information is not good. In other words, the Hamiltonian and its ground state are functions of also the Hubbard parameters so one need to preserve the ground state they achieved. removing this information is like resetting the atomic position to the initial values after each vc-relax..."
 2020-10-09 13:21:24 +00:00
Ivan Carnimeo ed80893868 just removed a comment 2020-10-06 13:45:24 +02:00
Ivan Carnimeo 2ca7147ac0 Threshold for nscf set no lower than 1E-13 in setup.f90 
...plus other minor fixes
 2020-10-06 13:45:24 +02:00
Ivan Carnimeo 8928d0f195 Test small2, nscf, conv_thr=1E-12 crashes when rotate_HSpsi_k_gpu is used as implemented so far. 
In this commit rotate_HSpsi_k_gpu is skipped, rotate_HSpsi_k is used and the test works.
In c_bands there is also a commented line where ethr is forced greater than 1.D-13, similarly to the scf case (see electrons.f90).
 2020-10-06 13:45:24 +02:00
Ivan Carnimeo 2a317e1cec ParO fully implemented for K-POINTS 2020-10-06 13:45:24 +02:00
Ivan Carnimeo 637aa4c8b3 paro_k_new_gpu.f90 created 
TODO: rotate_HSpsi_k and bpcg_k
 2020-10-06 13:45:23 +02:00
Ivan Carnimeo 89dd2b8140 Paro fully implemented for Gamma and __MPI = false 
TODO:
     1) __MPI = true (Scalapack + GPU needed)
     2) K points (work in progress)
 2020-10-06 13:45:23 +02:00
Ivan Carnimeo 029b4a401c Gamma case almost finished. 
TODO:
  fix c_band call to paro_gamma_new_gpu
 2020-10-06 13:45:23 +02:00
Ivan Carnimeo 5ebcd59f6f 77% bpcg 2020-10-06 13:45:22 +02:00
Ivan Carnimeo 18b816dc08 some work on bpcg and rotate_Hpsi 2020-10-06 13:41:47 +02:00
Ivan Carnimeo e40913b2da paro_gamma_new_gpu added and Makefiles updated 2020-10-06 13:41:46 +02:00
Iurii Timrov 1130675f92 Bugfix in DFT+U+V for the case when starting_ns_eigenvalue is used: 
the order of indices in the array nsg was wrong (courtesy of M. Cococcioni).
 2020-10-06 11:59:08 +02:00
Pietro Bonfa 1a4df64ffe Merge branch 'develop' into syncqe 2020-10-04 16:33:16 +02:00
Paolo Giannozzi 74d8d7d3fb [skip-CI] The fft test in serial execution was giving strange times 2020-10-02 19:15:15 +02:00