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11913 Commits

Author SHA1 Message Date
sponce 3ebfa2139a Revert to the previous implementation. This would require more coding to correctly work ... 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12547 c92efa57-630b-4861-b058-cf58834340f0
 2016-06-27 17:26:31 +00:00
sponce f2e7bd60a0 Debug on exclude band in the calculation of mmn when there are exclude bands the size of the matrix is different. 
Courtesy of G. Pizzi


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12546 c92efa57-630b-4861-b058-cf58834340f0
 2016-06-27 16:12:56 +00:00
pietrodelugas eca8faa6f6 various changes and bug corrections 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12545 c92efa57-630b-4861-b058-cf58834340f0
 2016-06-27 14:03:50 +00:00
sponce 0399d49619 Change make.sys to make.inc 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12544 c92efa57-630b-4861-b058-cf58834340f0
 2016-06-27 09:15:45 +00:00
timrov acaff05dda 1) make.sys is replaced by make.inc in TDDFPT/Examples 
2) Fixed a bug in the case TDDFPT + hybrids + k points related to the fact that the so-called array "revc_int_c" was not allocated (this option is disabled, because it has not been tested thoroughly yet, but we keep it functional)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12543 c92efa57-630b-4861-b058-cf58834340f0
 2016-06-26 17:34:04 +00:00
giannozz 6bb6baa394 Write Fermi energy into files containing the DOS (Sasha Fonari) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12542 c92efa57-630b-4861-b058-cf58834340f0
 2016-06-25 08:04:21 +00:00
giannozz e272c36f3f make.sys => make.inc 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12541 c92efa57-630b-4861-b058-cf58834340f0
 2016-06-25 07:44:21 +00:00
giannozz 157eff6074 This is also needed 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12540 c92efa57-630b-4861-b058-cf58834340f0
 2016-06-25 07:29:38 +00:00
giannozz 02ce4df8d6 make.sys => make.inc. All other codes using make.sys should modify their build 
mechanism accordingly.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12539 c92efa57-630b-4861-b058-cf58834340f0
 2016-06-25 07:26:50 +00:00
ccavazzoni f2812ffd7d - remove a dead-lock bug 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12538 c92efa57-630b-4861-b058-cf58834340f0
 2016-06-24 16:02:12 +00:00
sponce 5547c40e34 Small debug and cleaning by Roxana. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12537 c92efa57-630b-4861-b058-cf58834340f0
 2016-06-24 15:48:55 +00:00
sponce 45b015a7f5 Correction of a small bug and adptation of the new real axis iso superconducty test 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12536 c92efa57-630b-4861-b058-cf58834340f0
 2016-06-24 11:53:32 +00:00
sponce d1d430da91 Correction of a bug for calculation of superconductivity along the real axis. 
Addition of a real axis test. 



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12535 c92efa57-630b-4861-b058-cf58834340f0
 2016-06-24 10:58:24 +00:00
ccavazzoni 02b04a53f9 - adding poor man performance measurments for: Floating point, network bandwidth, network latency 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12534 c92efa57-630b-4861-b058-cf58834340f0
 2016-06-23 16:27:37 +00:00
sponce fd0e49b026 Addition of two tests for diamond. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12533 c92efa57-630b-4861-b058-cf58834340f0
 2016-06-22 16:48:23 +00:00
sponce b02cb46b86 - Addition of a test for band_plot = .true. to increase code coverage. 
- Addition of a test for iverbosity = 1 (also commented some in the code to avoid Gb of data being produced).
- Debug of selfen_elec.f90 in parallel when q-parall is activated. 



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12532 c92efa57-630b-4861-b058-cf58834340f0
 2016-06-22 16:28:08 +00:00
sponce a04953a5eb - Addition of a new test (t06 for lpolar) 
- Cleaning of depreciated sgam_at2.f90 and sgam_at_mag2.f90 routines
- Update of all tests to remove tphase variable (depreciated)
- Tweaking of the EPW test-suite so that it passes on buildbot



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12531 c92efa57-630b-4861-b058-cf58834340f0
 2016-06-22 15:24:09 +00:00
sponce 74867d1f76 Cleaning of bcast and keeping size when opening dvscf files. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12530 c92efa57-630b-4861-b058-cf58834340f0
 2016-06-22 15:01:35 +00:00
calandra f9f47569d0 Preliminary explanation of the spectra manipulation tool. 
MCB


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12529 c92efa57-630b-4861-b058-cf58834340f0
 2016-06-22 14:41:55 +00:00
calandra 3edfdf5c96 Added not on the non-availability of Hybrid functionals 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12528 c92efa57-630b-4861-b058-cf58834340f0
 2016-06-22 14:39:04 +00:00
calandra b454b9967e Added Oana Bunau contribution to the README file, already present in the 
Doc/ directory.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12527 c92efa57-630b-4861-b058-cf58834340f0
 2016-06-22 14:36:57 +00:00
sponce 853ae2baec Setting the phase of the wavefunction has been depreciated. Should not be usefull anymore because of the pattern. 
Input varialbes tphases and fildvscf0 have been deactivated. 
Everything is still there in case usefull but commented. 



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12526 c92efa57-630b-4861-b058-cf58834340f0
 2016-06-22 14:29:09 +00:00
degironc bc9bf49de2 creation of a first example with reference for FFTXlib 
test.f90 and test0.f90 edited to remove Italian variable names



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12525 c92efa57-630b-4861-b058-cf58834340f0
 2016-06-22 11:34:16 +00:00
sponce 1873f140fc Remove unused reset_sym routine and restore bug in the Makefile from last commit. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12524 c92efa57-630b-4861-b058-cf58834340f0
 2016-06-22 11:22:09 +00:00
sponce c63c0bce11 Remove unused printout_base module. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12523 c92efa57-630b-4861-b058-cf58834340f0
 2016-06-22 11:14:29 +00:00
sponce 49a388f9a2 Adaptation to have parallel testing for EPW in the testfarm 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12522 c92efa57-630b-4861-b058-cf58834340f0
 2016-06-21 18:21:53 +00:00
sponce 7de7a31758 Bug when reading the .ephmat file in sequential with intel15 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12521 c92efa57-630b-4861-b058-cf58834340f0
 2016-06-21 18:00:35 +00:00
sponce 4406fa8540 Allocation bug in sequential with intel15 in the eliashberg part (detected by testfarm). 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12520 c92efa57-630b-4861-b058-cf58834340f0
 2016-06-21 17:08:07 +00:00
sponce 0206f46919 Addition of three EPW tests: metal (Pb), spin-orbit coupling (Pb) and phonon-driven superconductivity (MgB2) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12519 c92efa57-630b-4861-b058-cf58834340f0
 2016-06-21 16:24:09 +00:00
giannozz 8b45e3e97b Useless reference to input_parameters module 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12518 c92efa57-630b-4861-b058-cf58834340f0
 2016-06-21 15:35:50 +00:00
degironc 1f811e34bf Added a few simple routines in fft_parallel to read and write from/to a distributed array. 
not for efficiency but to make examples easier.
added test0 that uses fwfft and invfft, slight change to test
added a few directories (not yet used) to better organize the library



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12517 c92efa57-630b-4861-b058-cf58834340f0
 2016-06-21 14:47:21 +00:00
sponce 2730a1c043 Testing of time-reversal in EPW 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12516 c92efa57-630b-4861-b058-cf58834340f0
 2016-06-21 13:48:08 +00:00
timrov 1534118512 In the previous commit make.depend contained routines, which are not needed. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12515 c92efa57-630b-4861-b058-cf58834340f0
 2016-06-21 13:30:01 +00:00
timrov 288b3e3e9c Miscellaneous improvements in TDDFPT: 
1) Use the new routine h_prec (preconditioning matrix)
2) Use the routine g2_kin
3) Adding more documentation
4) Extension of compute_d0psi_rs to k-points version


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12514 c92efa57-630b-4861-b058-cf58834340f0
 2016-06-21 12:35:43 +00:00
giannozz 8ab9d17e00 The norm of the gradient (forces) was written but never set 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12513 c92efa57-630b-4861-b058-cf58834340f0
 2016-06-21 12:05:36 +00:00
giannozz 9363f19ec5 Global variable "eprec" no longer useful, deleted 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12512 c92efa57-630b-4861-b058-cf58834340f0
 2016-06-21 10:50:51 +00:00
sponce 0145ca60fc Update on EPW test-suite 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12511 c92efa57-630b-4861-b058-cf58834340f0
 2016-06-21 10:38:28 +00:00
giannozz e9e86b48af Routine computing preconditioning matrix made more general and self-contained. 
Initial computation and storage of "eprec" to be deleted.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12510 c92efa57-630b-4861-b058-cf58834340f0
 2016-06-21 08:23:33 +00:00
dceresoli f71b28170d Output of electron nose' thermostat in prefix.nos 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12509 c92efa57-630b-4861-b058-cf58834340f0
 2016-06-21 08:04:45 +00:00
puma d6cc8e9060 Bug coorected. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12508 c92efa57-630b-4861-b058-cf58834340f0
 2016-06-20 12:06:24 +00:00
giannozz 6ca4dc2f55 There was a line in previous commit that wasn't supposed to be there 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12507 c92efa57-630b-4861-b058-cf58834340f0
 2016-06-19 12:46:20 +00:00
giannozz 424f5e19d5 Preconditioning for phonon extracted - can be improved and generalized 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12506 c92efa57-630b-4861-b058-cf58834340f0
 2016-06-19 12:44:09 +00:00
giannozz f4583fb928 Minor change to a warning message: sumforce is extensive, eps is not 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12505 c92efa57-630b-4861-b058-cf58834340f0
 2016-06-18 15:24:01 +00:00
pietrodelugas 295b37b486 a dft_is_non_local boolean element has been added to the vdW type to be printed only in the output element 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12504 c92efa57-630b-4861-b058-cf58834340f0
 2016-06-17 16:14:41 +00:00
giannozz efc0b879d8 Obsolete quote of Democritos as promoter of Quantum ESPRESSO 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12503 c92efa57-630b-4861-b058-cf58834340f0
 2016-06-17 12:54:16 +00:00
pietrodelugas 4bb333eed2 printout of the vdw field inside the dft element has been corrected and completed with 
all possible input parameters

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12502 c92efa57-630b-4861-b058-cf58834340f0
 2016-06-17 07:39:56 +00:00
thonhauser ea804663bf Added a reference to a paper. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12501 c92efa57-630b-4861-b058-cf58834340f0
 2016-06-17 01:17:47 +00:00
giannozz 9776f1f662 Removal of unused or unmaintained stuff 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12500 c92efa57-630b-4861-b058-cf58834340f0
 2016-06-16 08:27:42 +00:00
giannozz d49c829ae9 Missing documentation for TS-related variables 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12499 c92efa57-630b-4861-b058-cf58834340f0
 2016-06-16 07:58:36 +00:00
pietrodelugas 97d7c2e868 the tot_magnetization element has been introduced in bandType for the input; the output now treats correctly the two_fermi_energies case; the esm element of boundary_conditionsType has been made optional as it should be; fixed a bug in the printout of the occupation in spin-polarized case 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12498 c92efa57-630b-4861-b058-cf58834340f0
 2016-06-16 07:05:48 +00:00