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1860 Commits

Author SHA1 Message Date
dalcorso ff5a85681a Bug fix: the printed orbital overlaps were not calculated correctly 
in the fully relativistic case.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1719 c92efa57-630b-4861-b058-cf58834340f0
 2005-03-17 16:21:52 +00:00
dalcorso 46730e2c79 Small changes, the routines were not compiling. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1718 c92efa57-630b-4861-b058-cf58834340f0
 2005-03-17 16:19:38 +00:00
degironc 12e16f8852 new PW feature: 
nelup and neldw variables can be read from input and used to set up
    the occupations of spin up and spin down electrons separately.
    It can be used with both metallic and fixed occupations.
    In the former case two Fermi energies are defined, in the latter
    nelup and neldw must be both integer.
    In all cases nelec must also be explicitely defined and
    nelup + neldw = nelec must hold.

    Not fully tested, please report problems and complaints to SdG


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1717 c92efa57-630b-4861-b058-cf58834340f0
 2005-03-17 14:47:46 +00:00
giannozz 0b13ea274b integer:: first => logical:: first in fft driver fo SCSL 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1716 c92efa57-630b-4861-b058-cf58834340f0
 2005-03-17 08:13:56 +00:00
ballabio 5c4c8b9d26 more cleanup 
problems with f90flags_noopt fixed
[Gerardo]


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1715 c92efa57-630b-4861-b058-cf58834340f0
 2005-03-16 12:20:24 +00:00
ballabio 37be000572 cleanup [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1714 c92efa57-630b-4861-b058-cf58834340f0
 2005-03-16 11:45:27 +00:00
cavazzon 908e1f314e - a dependency from module timestep.o was missing 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1713 c92efa57-630b-4861-b058-cf58834340f0
 2005-03-15 15:48:01 +00:00
cavazzon bd437a16d3 - Nose' chain from K.Kudin added to CVS 
TO BE CHECKED!!
- iotk_multitype_integer splitted into two files to
  workaround compiler problem (IBM xlf) with small simbol stack
- new module with SIC variables


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1712 c92efa57-630b-4861-b058-cf58834340f0
 2005-03-15 14:35:47 +00:00
cavazzon f4149900dd - library update, with workaround for alpha compiler 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1711 c92efa57-630b-4861-b058-cf58834340f0
 2005-03-15 11:10:20 +00:00
sbraccia 929a0ed2b7 Cleanup. C.S. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1710 c92efa57-630b-4861-b058-cf58834340f0
 2005-03-15 09:55:31 +00:00
cavazzon 0218f16807 - bug fix when many uspp are used in CP, array automatically defined 
(without allocate) was too large for intel stack


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1709 c92efa57-630b-4861-b058-cf58834340f0
 2005-03-15 09:07:59 +00:00
cavazzon ebcbc01dd7 - fix of an odd sintax construct pointed out by alpha compiler 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1708 c92efa57-630b-4861-b058-cf58834340f0
 2005-03-14 17:03:35 +00:00
cavazzon 5c76ffedc4 - some variables appeared in "use" statement two time 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1707 c92efa57-630b-4861-b058-cf58834340f0
 2005-03-14 16:15:10 +00:00
cavazzon ba5d5e7915 - FPMD/CP check and warning andded when cell parameters are specified 
multiple times in input file


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1706 c92efa57-630b-4861-b058-cf58834340f0
 2005-03-14 14:11:19 +00:00
ballabio 86261b657b *** empty log message *** 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1705 c92efa57-630b-4861-b058-cf58834340f0
 2005-03-14 14:08:57 +00:00
moscac 70ffb4c704 example fe.pen.out didn't work after the introduction of symmetries 
in non-collinear case.
Adriano


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1704 c92efa57-630b-4861-b058-cf58834340f0
 2005-03-14 11:07:43 +00:00
giannozz 28d4c570b4 Compilation problems with SGI (Pascal Thibaudeau) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1703 c92efa57-630b-4861-b058-cf58834340f0
 2005-03-11 14:23:37 +00:00
giannozz 64992fba64 Added Nicola Bonini among the contributors 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1702 c92efa57-630b-4861-b058-cf58834340f0
 2005-03-11 14:22:59 +00:00
ballabio 8313c23da2 cleanup [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1701 c92efa57-630b-4861-b058-cf58834340f0
 2005-03-10 15:52:01 +00:00
ballabio b6fbdfd9d3 cleanup [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1700 c92efa57-630b-4861-b058-cf58834340f0
 2005-03-10 15:40:22 +00:00
sbraccia edf9539c5e Fixed a bug in the freezing procedure (spotted by G.Fratesi). C.S. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1699 c92efa57-630b-4861-b058-cf58834340f0
 2005-03-10 14:22:37 +00:00
sbraccia 83d7f3a5e2 Fixed a bug in the way wg_set variable was initialised (problem affecting parallel NEB calculations). 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1698 c92efa57-630b-4861-b058-cf58834340f0
 2005-03-09 17:54:38 +00:00
smogunov 59940c1826 Check on the transmission matrix unitarity is added (A.Smogunov) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1697 c92efa57-630b-4861-b058-cf58834340f0
 2005-03-09 17:44:51 +00:00
ballabio 20f84da38d removed all references to "make.rules" 
added "contact us" subsection to users guide
some cleanup
[Gerardo]


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1696 c92efa57-630b-4861-b058-cf58834340f0
 2005-03-09 17:26:38 +00:00
sbraccia 037666ff25 Fixed a bug in the broyden optimisation (spotted by G.Cantele). Added the possibility 
of running NEB calculation on parallel machines without a global filesystem.
Some other minor fixes. C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1695 c92efa57-630b-4861-b058-cf58834340f0
 2005-03-09 13:50:01 +00:00
sbraccia 3c46de1dc2 degauss was listed twice (spotted by G.Cantele). 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1694 c92efa57-630b-4861-b058-cf58834340f0
 2005-03-09 11:52:50 +00:00
sbraccia 54174553e0 Fixed a variable not declared spotted by S.Fabris. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1693 c92efa57-630b-4861-b058-cf58834340f0
 2005-03-09 09:45:41 +00:00
sbraccia c6668d358c Fixed an array out of bounds spotted by N.Bonini. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1692 c92efa57-630b-4861-b058-cf58834340f0
 2005-03-09 09:44:23 +00:00
ballabio 2f03024b0a *** empty log message *** 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1691 c92efa57-630b-4861-b058-cf58834340f0
 2005-03-09 09:14:07 +00:00
ballabio 765729b8b3 merged make.sys and make.rules together 
there was no reason they should be two different files
everybody must rerun configure
[Gerardo]


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1690 c92efa57-630b-4861-b058-cf58834340f0
 2005-03-08 18:44:10 +00:00
ballabio ee366d19b7 cleanup [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1689 c92efa57-630b-4861-b058-cf58834340f0
 2005-03-08 16:57:25 +00:00
ballabio ad3fbe7754 cleanup [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1688 c92efa57-630b-4861-b058-cf58834340f0
 2005-03-08 16:51:41 +00:00
sbraccia ef1fa8e843 freezing procedure implemented also for the broyden optimisation scheme (it is activated by setting the use_freezing input variable). C.S. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1687 c92efa57-630b-4861-b058-cf58834340f0
 2005-03-08 13:53:08 +00:00
giannozz 97309e043b Forces should not be calculated in the "phonon" case 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1686 c92efa57-630b-4861-b058-cf58834340f0
 2005-03-08 13:01:06 +00:00
giannozz 1dab6e80c2 Delta rho should be symmetrized before it is written. 
No need to symmetrize it once again when it is read.
Note that the symmetrization in solve_e is now applied to Delta rho,
not to Delta Vscf. This is consistent with the behavior of solve_linter
Some cleanup in solve_e and solve_linter


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1685 c92efa57-630b-4861-b058-cf58834340f0
 2005-03-08 11:44:57 +00:00
dalcorso e5a1697c28 Bug fix: In some cases, the left and right crossing orbitals were not ordered 
correctly.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1684 c92efa57-630b-4861-b058-cf58834340f0
 2005-03-08 09:14:37 +00:00
dalcorso 968f26a7a4 Added a check on info to stop the program if the linear system is not 
solved correctly.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1683 c92efa57-630b-4861-b058-cf58834340f0
 2005-03-08 09:06:08 +00:00
cavazzon 8873f10501 - bug fix in FPMD, xc contribution to the stress and cell dynamics 
restart


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1682 c92efa57-630b-4861-b058-cf58834340f0
 2005-03-07 14:13:00 +00:00
giannozz 5c0b5b01f6 Oops, parallel compilation fixed 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1681 c92efa57-630b-4861-b058-cf58834340f0
 2005-03-04 18:24:38 +00:00
giannozz 7840944b99 Documentation update 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1680 c92efa57-630b-4861-b058-cf58834340f0
 2005-03-04 17:57:59 +00:00
giannozz b372c22d97 print integral of negative charge density, rather than number of points 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1679 c92efa57-630b-4861-b058-cf58834340f0
 2005-03-04 17:49:28 +00:00
giannozz e97cd12276 Changes related to the new Raman code 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1678 c92efa57-630b-4861-b058-cf58834340f0
 2005-03-04 17:48:02 +00:00
giannozz e03cb4b5d7 Raman calculation with 2nd-order response by Michele Lazzeri added 
(temporarily together with phonon)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1677 c92efa57-630b-4861-b058-cf58834340f0
 2005-03-04 17:46:02 +00:00
giannozz c32e3b4a6d misspells + version number 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1676 c92efa57-630b-4861-b058-cf58834340f0
 2005-03-04 14:19:26 +00:00
giannozz 6e9bf7968e Documentation update 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1675 c92efa57-630b-4861-b058-cf58834340f0
 2005-03-04 14:18:39 +00:00
sbraccia d51d9cadb4 The file containig broyden's history moved in the scratch dir. The file is 
automatically removed when the run is started from scratch. C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1674 c92efa57-630b-4861-b058-cf58834340f0
 2005-03-02 12:46:52 +00:00
cavazzon 03a8a9495e - bug fix in conversion from upf to fpmd internal format 
(it appens when betas are not in the order of l = 0, 1, 2 ... )


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1673 c92efa57-630b-4861-b058-cf58834340f0
 2005-03-02 11:00:30 +00:00
cavazzon 8467802af8 - fix for sintax odd constructs, pointed out by ifort 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1672 c92efa57-630b-4861-b058-cf58834340f0
 2005-03-02 10:30:19 +00:00
cavazzon 878a9ebece - more cpv/fpmd merging 
- FFT grid (nr1,nr2,nr3 nr1s,nr2s,nr3s) now can be specified in the
  input


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1671 c92efa57-630b-4861-b058-cf58834340f0
 2005-03-02 10:03:55 +00:00
sbraccia d8879a263a This file was not updated in my last commit (broyden in NEB and STRING). 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1670 c92efa57-630b-4861-b058-cf58834340f0
 2005-03-01 12:41:15 +00:00