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914 Commits

Author SHA1 Message Date
ballabio ec7882d5e1 Added support for "program -in input" 
where program = pp.x, chdens.x, bands.x [Gerardo]


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@922 c92efa57-630b-4861-b058-cf58834340f0
 2004-05-27 16:12:42 +00:00
giannozz 52e6c0ad05 Missing variable definition 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@921 c92efa57-630b-4861-b058-cf58834340f0
 2004-05-27 15:52:19 +00:00
ballabio 4c0e1b92ef Added support for "ph.x -in input" [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@920 c92efa57-630b-4861-b058-cf58834340f0
 2004-05-27 15:19:38 +00:00
moscac 899a487ff5 minus_q = .false. in non collinear calculation case and other small 
modifications.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@919 c92efa57-630b-4861-b058-cf58834340f0
 2004-05-27 14:36:04 +00:00
kokalj 79836c8fb1 updating the program to new NEB restart-file format (tone) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@918 c92efa57-630b-4861-b058-cf58834340f0
 2004-05-27 14:14:25 +00:00
ballabio 3f55c46bab *** empty log message *** 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@917 c92efa57-630b-4861-b058-cf58834340f0
 2004-05-27 13:36:28 +00:00
deinzer 8ca368ff75 make raman creates now the executable ram.x in directory Raman 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@916 c92efa57-630b-4861-b058-cf58834340f0
 2004-05-27 12:30:14 +00:00
ballabio 70415b5b49 workaround for problem with MPI on the Linux cluster at Cineca 
[Gerardo]


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@915 c92efa57-630b-4861-b058-cf58834340f0
 2004-05-26 15:10:22 +00:00
giannozz 4a5732790a Part of the variables for ultrasoft pseudopotentials have been moved to a 
new module uspp_param, shared between PW and CP (in file Modules/uspp.f90)
The flag newpseudo is no longer used to decide whether states with oc=0 are
bound or not: for those states, and only for the old RRKJ format, oc is set
to a negative value, and this signals that they are not bound. Not elegant
but simpler than it used to be. The converter to UPF format did not include
those states anyway. Beware unexpected side effects!


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@914 c92efa57-630b-4861-b058-cf58834340f0
 2004-05-26 11:04:07 +00:00
dalcorso b895225c6e Small bug fix: kpoint was broadcasted twice, n_atom_wfc was not used. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@913 c92efa57-630b-4861-b058-cf58834340f0
 2004-05-26 09:37:54 +00:00
deinzer cb63ae8703 added reference to PW/set_kplusb 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@912 c92efa57-630b-4861-b058-cf58834340f0
 2004-05-25 14:43:47 +00:00
deinzer f1874de924 Changes in pw to calculate the Raman tensor via the 2n+1 theorem. 
A new calculation called 'raman' is now available.
For each k point additional points at k+b will be generated and a nscf
calculation will be performed.
The b vectors are small vectors either in cartesian coordinates or along the
direction along to the nearest neighbours.
A new input card named raman is introduced.
New variables:
b_length:  the length of the b vectors
lcart:     if .true. cartesian direction (default)
           if .false. in direction to the nearest neighbours


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@911 c92efa57-630b-4861-b058-cf58834340f0
 2004-05-25 14:22:43 +00:00
giannozz 9a130c7be5 Opened file not closed 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@910 c92efa57-630b-4861-b058-cf58834340f0
 2004-05-25 13:01:14 +00:00
giannozz 27bd27a816 Ambiguous definition of bfgs removed 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@909 c92efa57-630b-4861-b058-cf58834340f0
 2004-05-25 06:56:51 +00:00
degironc 2cc18d09d3 24 May 2004 density/potential mixing procedure in presence of an electric 
field has been changed.
              - Density mixing is now available.
              - Explicit mixing of the dipole moment in potential mixing has
                been removed (in my opinion it was spurious).
              If anybody experiences bad convergence with the present scheme
              please let me know. (SdG)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@908 c92efa57-630b-4861-b058-cf58834340f0
 2004-05-24 16:00:40 +00:00
dalcorso 449db69f4f Updated reference output with changes due to the change of the 
orthogonalization of the wavefunctions.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@907 c92efa57-630b-4861-b058-cf58834340f0
 2004-05-21 16:39:55 +00:00
giannozz a75c83beb2 Merged noncolinear and colinear symmetries (routines sgama, irrek). 
Variable degspin removed, constant degspin=2 left.
Please check for unintended effects!


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@906 c92efa57-630b-4861-b058-cf58834340f0
 2004-05-21 16:19:20 +00:00
sbraccia 12079048da A new check has been added in move_ions in the case of BFGS+LSDA: if when the convergence is achieved the absolute magnetization (computed in electrons and now saved in the module lsda_mod) is less than 1.D-8 a new scf cycle is performed starting from atomic potential and wcfs and the BFGS convergence is checked again. To be tested. 
Removed some unused variables from pwscf.
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@905 c92efa57-630b-4861-b058-cf58834340f0
 2004-05-21 11:15:39 +00:00
sbraccia dd16826fcb Again a couple of errors highlighted by Tone in the format of the NEB restart file (file prefix.neb) at lines 369 and 377. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@904 c92efa57-630b-4861-b058-cf58834340f0
 2004-05-21 08:09:41 +00:00
sbraccia 8ce1934a10 Fixed an error highlighted by Tone in the format of the NEB restart file (file prefix.neb): ELSATIC vs ELASTIC 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@903 c92efa57-630b-4861-b058-cf58834340f0
 2004-05-20 15:00:16 +00:00
giannozz 1ec488e8f9 Tests and documentation for atomic code added 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@902 c92efa57-630b-4861-b058-cf58834340f0
 2004-05-20 13:25:37 +00:00
giannozz 386e688411 sorry... 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@901 c92efa57-630b-4861-b058-cf58834340f0
 2004-05-20 09:21:58 +00:00
giannozz 5563bfdc66 Functions "capital" and "matches" taken out of module "parser" 
and added to flib; duplicated routines removed. Manual update.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@900 c92efa57-630b-4861-b058-cf58834340f0
 2004-05-19 16:56:56 +00:00
profeta c130600692 update lapack with routines needed by the atomic code and its dependencies: 
dgesv.f  dgetrs.f  dptsv.f  dpttrf.f  dpttrs.f  dptts2.f


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@899 c92efa57-630b-4861-b058-cf58834340f0
 2004-05-19 15:08:48 +00:00
degironc 43f7dade64 set value of gamma_only=lgamma after read_restart_header 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@898 c92efa57-630b-4861-b058-cf58834340f0
 2004-05-18 16:32:51 +00:00
ballabio 869e3f87ac *** empty log message *** 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@897 c92efa57-630b-4861-b058-cf58834340f0
 2004-05-18 11:05:17 +00:00
ballabio 0349f4f7e3 *** empty log message *** 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@896 c92efa57-630b-4861-b058-cf58834340f0
 2004-05-18 10:34:03 +00:00
ballabio 51f9abf149 removed obsoleted compiler flag -DHAS_ZHEGVX [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@895 c92efa57-630b-4861-b058-cf58834340f0
 2004-05-18 10:32:28 +00:00
sbraccia 21e28121e6 Several minor bugs in the NEB machinery (mainly related to the restart procedure) have been fixed: this required a partial reorganization of the restart-file (prefix.neb) that is no longer compatible with the previous one. Now the restart mechanism is much more robust. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@894 c92efa57-630b-4861-b058-cf58834340f0
 2004-05-17 11:41:42 +00:00
sbraccia 8538b84e01 Kinds were loaded two times. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@893 c92efa57-630b-4861-b058-cf58834340f0
 2004-05-17 06:29:25 +00:00
sbraccia 2c3f33a941 Cleanup. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@892 c92efa57-630b-4861-b058-cf58834340f0
 2004-05-17 06:28:37 +00:00
sbraccia b45aed3301 Division by zero without any check: added an error message. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@891 c92efa57-630b-4861-b058-cf58834340f0
 2004-05-17 06:27:55 +00:00
sbraccia c771964e4c Bug: unit 4 was left opened. 
WARNING: too many routines are using unit 4 without any check on the status of the unit. This is source of bugs that are not easy to find out.
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@890 c92efa57-630b-4861-b058-cf58834340f0
 2004-05-14 16:02:56 +00:00
giannozz 0c5845465a PP generation code added in atomic/ - still some cleanup to do 
Please do not work any longer on the old branches!!!


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@889 c92efa57-630b-4861-b058-cf58834340f0
 2004-05-14 15:33:08 +00:00
sbraccia 12903171be Bug-fix: is particular cases an empty prefix.update file was created causing a crash at the next iteration. (NOT present in the web version). 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@888 c92efa57-630b-4861-b058-cf58834340f0
 2004-05-14 13:08:47 +00:00
sbraccia 33478b08a9 Some info was written on stdout instead of "*". 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@887 c92efa57-630b-4861-b058-cf58834340f0
 2004-05-14 13:06:32 +00:00
giannozz 6fb4bbb672 Updated functionals and installation mechanisms, ready for addition 
of atomic code. Doc update.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@886 c92efa57-630b-4861-b058-cf58834340f0
 2004-05-14 12:55:23 +00:00
giannozz ebb6d07d17 more noncolinear merge 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@885 c92efa57-630b-4861-b058-cf58834340f0
 2004-05-13 20:50:14 +00:00
giannozz b38d64ac77 keyword "revPBE" recognized by which_dft 
Beware: potential for trouble with PBE and the like...


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@884 c92efa57-630b-4861-b058-cf58834340f0
 2004-05-13 16:56:52 +00:00
sbraccia a6171fc122 Some clean-up in the NEB machinery. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@883 c92efa57-630b-4861-b058-cf58834340f0
 2004-05-13 13:46:19 +00:00
ballabio 51cd262cfd workarounds for ifort and g95 compiler bugs [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@882 c92efa57-630b-4861-b058-cf58834340f0
 2004-05-13 13:13:50 +00:00
giannozz a67b37ffaa Calculation of E local not correct in pw2casino (noticed by Dario) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@881 c92efa57-630b-4861-b058-cf58834340f0
 2004-05-13 10:04:25 +00:00
sbraccia cb5092bad8 Fixed a severe bug in the mixing of spin polarized systems with the local-TF screening (highlighted by SdG). The bug is also present in the web version. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@880 c92efa57-630b-4861-b058-cf58834340f0
 2004-05-13 09:41:53 +00:00
ballabio 54d77d1e79 now should work also if compilers have nonstandard names (on Linux) 
[Gerardo]


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@879 c92efa57-630b-4861-b058-cf58834340f0
 2004-05-12 14:21:25 +00:00
giannozz 2da5c01765 becp = <beta|psi> allocated only when needed (except in phonon where it is 
still allocated at the beginning) - misc cleanup


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@878 c92efa57-630b-4861-b058-cf58834340f0
 2004-05-11 21:08:21 +00:00
giannozz 097c76c675 Makefile and doc update 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@877 c92efa57-630b-4861-b058-cf58834340f0
 2004-05-11 08:46:53 +00:00
sbraccia 1ab31b8fdc Yet another version of the DIIS algorithm (it substitutes the previous one). This version is slower (but not dramatically) than davidson for small systems, faster for large systems (the cross-over is around 300 bands), but there is space for further improvements. A gamma-point version is also implemented (previously missing). An "holes-sniffer" is implemented to prevent holes in the eigenvalues spectrum. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@876 c92efa57-630b-4861-b058-cf58834340f0
 2004-05-11 08:11:52 +00:00
sbraccia 37f5d7b335 Added a cut-off on zeta ( ( -1.0 - 1.D-6 ) < zeta < ( 1.0 - 1.D-6 ) ) to prevent the divergences of the correlation part of the PBE potential. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@875 c92efa57-630b-4861-b058-cf58834340f0
 2004-05-10 16:13:13 +00:00
ballabio a418503761 fixed problem with pgi [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@874 c92efa57-630b-4861-b058-cf58834340f0
 2004-05-10 16:00:30 +00:00
giannozz dfea605a3b Added check (tetrahedra not allowed) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@873 c92efa57-630b-4861-b058-cf58834340f0
 2004-05-10 14:16:22 +00:00