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Author SHA1 Message Date
marsamos b52e8c3437 added pw2blip, pw2casino_write to PW dir. add driver routine pw2casino. 
pwscf.f90 call pw2casino. Makefile and make.depend chaged accordingly.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7578 c92efa57-630b-4861-b058-cf58834340f0
 2011-03-15 15:17:03 +00:00
marsamos 988c530811 change outdir with tmp_dir for plugin_initializtion in PW 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7573 c92efa57-630b-4861-b058-cf58834340f0
 2011-03-11 15:09:57 +00:00
sbinnie 2d85ad6ad5 Added adaptive convergence threshold to the DFT like SCF cycles when performing an EXX calculation. conv_thr_init sets the inital convergence threshold used for the first two SCF cycles, then after that the threshold is set at conv_thr_multi * dexx each time V_exx is updated, untill the threshold is >= conv_thr. adaptive_thr turns this behaviour on or off. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7570 c92efa57-630b-4861-b058-cf58834340f0
 2011-03-11 13:45:04 +00:00
giannozz 611dc9ee19 Part of a comment had been lost, remaining part was meaningless 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7567 c92efa57-630b-4861-b058-cf58834340f0
 2011-03-10 18:33:28 +00:00
dalcorso e262f7e30e Small bug fix. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7566 c92efa57-630b-4861-b058-cf58834340f0
 2011-03-10 17:35:05 +00:00
giannozz 8fe0cd8852 Cleanup 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7556 c92efa57-630b-4861-b058-cf58834340f0
 2011-03-08 16:13:09 +00:00
giannozz 21852090b6 Cleanup 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7555 c92efa57-630b-4861-b058-cf58834340f0
 2011-03-08 15:51:43 +00:00
giannozz 6620745773 Subroutine re-written in a less clumsy way; potential out-of-bound error in the 
non-colinear, fixed-occupancies case (which likely doesn't work anyway).


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7552 c92efa57-630b-4861-b058-cf58834340f0
 2011-03-07 11:02:48 +00:00
giannozz d5a4b5c192 tetrahedra + noncolinear spin fixed, courtesy of Yurii Timrov 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7551 c92efa57-630b-4861-b058-cf58834340f0
 2011-03-07 10:54:10 +00:00
degironc 02847bdfd8 a better treatmnet of the cell stopping criterion in vcrelax with bfgs. 
NOW it stops when any stress error component (in cartesian coordinates)
is less than cell_tresh
sdg+ekb


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7548 c92efa57-630b-4861-b058-cf58834340f0
 2011-03-06 05:44:29 +00:00
degironc 43284f9ee4 bug fix in the vdw contribution to vtxc: integration requires rho_valence 
and not rho_total. this fixes stress calculation in the case with vdw+nlcc
(or vdw+pa). energy and forces were already correct.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7547 c92efa57-630b-4861-b058-cf58834340f0
 2011-03-05 18:31:28 +00:00
giannozz 15e2b55f94 Tetrahedra in noncolinear case - stil not working but this change is 
needed anyway


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7542 c92efa57-630b-4861-b058-cf58834340f0
 2011-03-04 08:22:09 +00:00
giannozz 68e18a1e4e Berry phase calculation implemented for LSDA and fixed occupancies, 
courtesy of Andrei Malashevich. Untested.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7536 c92efa57-630b-4861-b058-cf58834340f0
 2011-03-01 09:19:16 +00:00
dalcorso 15e908187a Small change. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7533 c92efa57-630b-4861-b058-cf58834340f0
 2011-02-28 15:04:50 +00:00
ccavazzoni c96f48a629 - communicator passed as imput parameter to xml I/O subroutines 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7526 c92efa57-630b-4861-b058-cf58834340f0
 2011-02-27 18:13:30 +00:00
giannozz f58f7ad1dd Minor cleanup in xml data file, minor pw-cp merge (calculation of number 
of atomic wavefunctions), minor documentation updates and corrections


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7507 c92efa57-630b-4861-b058-cf58834340f0
 2011-02-17 21:27:28 +00:00
giannozz c12aaf41ac More attempts to clean up the magnetization mess: 
- i_cons=5 case removed everywhere
- B field is stored in bfield and not in strange places
- starting_magnetization is checked only in absence of constraints.
  Note that when starting_magnetization is used for constraints on
  atomic magnetization, it is no longer brought between -1 and +1.
  Not sure about the imploications of this change.
Everything should work but nothing has been tested.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7497 c92efa57-630b-4861-b058-cf58834340f0
 2011-02-13 20:33:35 +00:00
giannozz e4ce86b8a1 One more attempt to clean up the mess with magnetism: constraint "total" 
for magnetization removed for LSDA. "tot_magnetization" already does the job.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7496 c92efa57-630b-4861-b058-cf58834340f0
 2011-02-13 20:04:28 +00:00
giannozz 807820049d Check on starting magnetization executed only when really needed. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7491 c92efa57-630b-4861-b058-cf58834340f0
 2011-02-13 14:16:36 +00:00
ccavazzoni 9cf1e7be53 - removing the dependency of "fft" modules from mp_global, 
now all the variables required for fft communication are contained
  in the fft data structure


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7489 c92efa57-630b-4861-b058-cf58834340f0
 2011-02-13 10:55:31 +00:00
riccardo 4d10d94165 Vdw table now handled as PP are. The table is copied in the ".save" dir 
and then re-initialized from the ".save" dir after restart or when a
post processing calls pw_restart. cp_restart modified to respect the new
write_xc call.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7484 c92efa57-630b-4861-b058-cf58834340f0
 2011-02-09 11:03:38 +00:00
dalcorso ee90ffe31b Bug fix: a bug correction introduced another bug. It decreased the accuracy of 
PAW calculations in particular cases. Bug present only in cvs version since May 2010.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7483 c92efa57-630b-4861-b058-cf58834340f0
 2011-02-08 13:47:34 +00:00
giannozz 3d5bde9ba3 Re-introduced possibility to add an external magnetic field (variable 
B_field) - undocumented


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7480 c92efa57-630b-4861-b058-cf58834340f0
 2011-02-04 12:17:42 +00:00
degironc 2994b9e093 not properly itialized arrays q0, q0_drho, q0_dgradrho were producing NaN 
in vdW_DF energy term when too many processors were used.
SdG


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7475 c92efa57-630b-4861-b058-cf58834340f0
 2011-02-04 09:08:42 +00:00
degironc fcc485250b xc_vdW_DF modified so that it is possible to perform the density and potential 
gradients needed by the non-local vdW_DF functional using FFT, analogously
to the GGA case.
#ifdef FFTGRADIENT precompilation flag added.
If FFTGRADIENT is undefined (the current setting) gradients are computed in
real space according to the original version, otherwise the FFT algorithm
is used.

in the example derctory two references are given:
- reference_R for the gradient computed in real space (original)
- reference_G for the gradient computed in reciprocal space (FFT)

run_example_delta_scf is a script that performs total energy calculations
of slightly expanded/contracted cells that allow to verify the calculated
pressure with the numerical derivative.

SdG


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7469 c92efa57-630b-4861-b058-cf58834340f0
 2011-02-02 15:27:05 +00:00
riccardo 97361f4a84 Small correction on the thetas_to_uk subroutine, removed an erroneous 
conjugate.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7464 c92efa57-630b-4861-b058-cf58834340f0
 2011-02-01 09:55:21 +00:00
giannozz ff3aca7941 Minor cleanup 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7460 c92efa57-630b-4861-b058-cf58834340f0
 2011-01-31 15:37:47 +00:00
riccardo 815a1d0edc Gamma point calculation working, energy, potential and stress. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7455 c92efa57-630b-4861-b058-cf58834340f0
 2011-01-28 15:04:19 +00:00
marsamos 0acf94f75b check_writable have been eliminated from check in setup and iosys. Now 
parallel_mkdir try to create dir if existent nothing is done.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7445 c92efa57-630b-4861-b058-cf58834340f0
 2011-01-27 10:14:21 +00:00
ccavazzoni b21befe7aa - task groups variables moved inside fft_type 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7439 c92efa57-630b-4861-b058-cf58834340f0
 2011-01-23 18:12:50 +00:00
giannozz 86871e5b2b Obsolete eelib dependencies, and eelib themself, removed 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7437 c92efa57-630b-4861-b058-cf58834340f0
 2011-01-23 16:34:41 +00:00
giannozz f2a15f2747 make.depend updated; fixed mpi initialization in (seldom-used) xctest.f90 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7436 c92efa57-630b-4861-b058-cf58834340f0
 2011-01-23 16:14:41 +00:00
ccavazzoni cdd884bf1c - eliminated module task groups (subroutines moved to fft modules) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7434 c92efa57-630b-4861-b058-cf58834340f0
 2011-01-22 18:58:53 +00:00
giannozz d0d80ddee2 check_para_diag: one of the checks on max allowed number of processors in 
ortho group was not correct, the other one was not needed; cleanup.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7422 c92efa57-630b-4861-b058-cf58834340f0
 2011-01-19 21:14:59 +00:00
marsamos fc2758d441 argument xmlinput eliminated from iosys. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7411 c92efa57-630b-4861-b058-cf58834340f0
 2011-01-18 11:35:44 +00:00
giannozz 5438b489fa Startup routines mp_start and mp_env merged into one 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7409 c92efa57-630b-4861-b058-cf58834340f0
 2011-01-17 21:05:54 +00:00
marsamos 74e92ca083 small cleanup in iosys and stop_run 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7406 c92efa57-630b-4861-b058-cf58834340f0
 2011-01-17 16:57:04 +00:00
ccavazzoni 2184b5e29f - communicator passed as input to gvec init subs 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7403 c92efa57-630b-4861-b058-cf58834340f0
 2011-01-16 08:47:47 +00:00
marsamos 907a0f511f moved deallocate_input-parameters from stop_run to iosys 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7395 c92efa57-630b-4861-b058-cf58834340f0
 2011-01-10 17:09:01 +00:00
marsamos 998b4e02c3 deallocate_input_parameters now called from iosys. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7394 c92efa57-630b-4861-b058-cf58834340f0
 2011-01-10 17:08:31 +00:00
giannozz aa748dc6a8 After last changes, erroneous call to errore (even more than before) 
VS: ----------------------------------------------------------------------


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7389 c92efa57-630b-4861-b058-cf58834340f0
 2011-01-08 13:45:38 +00:00
giannozz a3f0e8f344 Not sure why this file hasn't been removed in earlier commit, but it 
should have


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7385 c92efa57-630b-4861-b058-cf58834340f0
 2011-01-05 16:06:36 +00:00
giannozz 59617dd793 Almost final merge of G-vector generation between PW and CP: 
- Grid dimensions for both dense and smooth grids are in Modules/griddim.f90
- Variables describing  G vectors and their mapping onto FFT grids (both
  dense and smooth) are in Modules/recvec.f90
- FFT descriptors are defined in Modules/fft_types.f90
- Variables describing G-vector distribution across processors are
  contained in Modules/stick_base.f90
- Distribution across processors of G vectors in sticks and planes
  is performed in Modules/stick_set.f90, routine pstickset, which
  also initializes FFT descriptors
- G vectors and their mapping onto FFT grids are calculated in
  Modules/recvec_subs.f90 (routine ggen: a modified version of PW one,
  replacing the CP one ggencp)
Testing is very limited but given the kind of modifications there should
be no major problem, I hope.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7384 c92efa57-630b-4861-b058-cf58834340f0
 2011-01-05 16:04:54 +00:00
giannozz 051cb2e828 Subroutines gen_us_dij and gen_us_vkb0, apparently used only in pw2gw, 
appended to PP/pw2gw.f90


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7383 c92efa57-630b-4861-b058-cf58834340f0
 2011-01-05 14:37:38 +00:00
giannozz 773627e7ae Incorrect call to "errore" 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7382 c92efa57-630b-4861-b058-cf58834340f0
 2011-01-05 14:34:04 +00:00
giannozz ab864207ac a) a module displaced from Modules/ to CPV/ 
b) the fix I introduced some time ago to avoid keeping a large and non
distributed array mill_g wasn't very smart and likely electric fields in
CP were no longer working in CP
c) Misc. cleanup in view of some more CP-PW merge in G-vectors


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7379 c92efa57-630b-4861-b058-cf58834340f0
 2011-01-04 18:45:48 +00:00
dalcorso 792f15fbd8 Compilation problems after recent commits. Postprocessing codes were not 
working any more.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7371 c92efa57-630b-4861-b058-cf58834340f0
 2010-12-31 09:44:18 +00:00
giannozz 7dc11a6829 More minor CP-PW harmonization 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7370 c92efa57-630b-4861-b058-cf58834340f0
 2010-12-29 20:36:15 +00:00
giannozz d8953d8d5f Some cleanup, nothing substantial. Removed "local" dimensions of the grid 
that seemed to me redundant


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7369 c92efa57-630b-4861-b058-cf58834340f0
 2010-12-29 17:56:40 +00:00
dalcorso c95fec6551 Small change. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7367 c92efa57-630b-4861-b058-cf58834340f0
 2010-12-29 16:04:49 +00:00