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Author SHA1 Message Date
giannozz e4e7fe9869 Calculation of Vout-Vin for scf force correction is working again 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1898 c92efa57-630b-4861-b058-cf58834340f0
 2005-05-24 13:37:00 +00:00
sbraccia 6363b2a149 Debug printout removed. C.S. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1897 c92efa57-630b-4861-b058-cf58834340f0
 2005-05-24 12:46:50 +00:00
dalcorso 5e8b31a464 Added a check to avoid division by zero. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1894 c92efa57-630b-4861-b058-cf58834340f0
 2005-05-24 08:29:59 +00:00
dalcorso ab58f20a1b Bug fix: The recently modified constraint on the atomic direction of 
the magnetization was wrong.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1892 c92efa57-630b-4861-b058-cf58834340f0
 2005-05-23 15:42:21 +00:00
giannozz 7a36d99cbf Removed duplicated call to v_of_rho with charge mixing 
Very minor differences with respect to previous version
in energy terms during scf are possible


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1891 c92efa57-630b-4861-b058-cf58834340f0
 2005-05-23 12:40:25 +00:00
degironc 617b5dd8e6 more EXX stuff 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1890 c92efa57-630b-4861-b058-cf58834340f0
 2005-05-23 08:03:57 +00:00
giannozz 818ee4b111 Some simplifications in the logic of "electron": 
- non-scf calculation done in a separate routine
- check on insufficient diagonalization threshold less obscure


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1889 c92efa57-630b-4861-b058-cf58834340f0
 2005-05-22 19:05:09 +00:00
giannozz 0515e8331b Check on lda+U+noncolinear was not working 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1887 c92efa57-630b-4861-b058-cf58834340f0
 2005-05-20 08:37:49 +00:00
giannozz fc903c5a57 No reason to have different length and naming convention for files 
used (or not used) by mixing


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1885 c92efa57-630b-4861-b058-cf58834340f0
 2005-05-19 21:17:42 +00:00
degironc 46b416ad12 forgotten file for HF exchange 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1884 c92efa57-630b-4861-b058-cf58834340f0
 2005-05-19 15:04:35 +00:00
degironc a82b80548a Experimental version with some (incomplete and probably wrong) exact 
exchange stuff.
These features can be obtained by compiling with -DEXX added to DFLAGS
in make.sys
***** DO NOT USE FOR ANY PRODUCTION RUN. *****

Stefano and Antonio


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1883 c92efa57-630b-4861-b058-cf58834340f0
 2005-05-19 12:25:25 +00:00
degironc 0cebf61eba Joint use of noncolin (spin==4) and lda_plus_u is currently not supported. 
Added a check and an error message.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1881 c92efa57-630b-4861-b058-cf58834340f0
 2005-05-19 09:11:41 +00:00
ballabio fcc1f4d437 end module --> end module name [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1875 c92efa57-630b-4861-b058-cf58834340f0
 2005-05-18 14:24:56 +00:00
ballabio 315a100b4b more end --> end function [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1869 c92efa57-630b-4861-b058-cf58834340f0
 2005-05-17 17:07:57 +00:00
ballabio 69c501c5f2 more end --> end subroutine [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1859 c92efa57-630b-4861-b058-cf58834340f0
 2005-05-12 15:19:08 +00:00
dalcorso 1512b88c03 Introduced a check: gamma_only and noncolin not implemented yet. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1854 c92efa57-630b-4861-b058-cf58834340f0
 2005-05-11 15:28:23 +00:00
cavazzon a99e6d677a - minor bug fix, printing occupation numbers when using pools 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1852 c92efa57-630b-4861-b058-cf58834340f0
 2005-05-10 09:46:49 +00:00
sbraccia de4829b85a Fixed some bugs in the constrained dynamics. C.S. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1846 c92efa57-630b-4861-b058-cf58834340f0
 2005-05-03 22:53:55 +00:00
sbraccia 126086cdc9 Added the possibility of enforcing constraints on the ionic coordination (still exeperimental). 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1845 c92efa57-630b-4861-b058-cf58834340f0
 2005-05-02 23:14:06 +00:00
sbraccia fb9ddff693 oops, a file was missing in the yesterday's commit. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1841 c92efa57-630b-4861-b058-cf58834340f0
 2005-04-29 20:10:26 +00:00
sbraccia abf58ebaa2 Deallocation of constraints arrays made independent from clean_pw to reduce modules dependencies. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1839 c92efa57-630b-4861-b058-cf58834340f0
 2005-04-29 01:12:08 +00:00
sbraccia d3ee389928 Added the possibility of performing constrained dynamics in the cp code. Constraints on planar angles are implemented in 
both pwscf and cp. Both the constraints can be set in the input, with the option of specifying the target.
The electronic step of the cp dynamics has been moved from cpr.f90 to the new subroutine move_electrons.
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1837 c92efa57-630b-4861-b058-cf58834340f0
 2005-04-28 23:30:51 +00:00
sbraccia 1b7e9d7756 The module containing the variables and the methods for shake is now fully 
independent from the other modules (except than kinds, constants, io_global).
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1833 c92efa57-630b-4861-b058-cf58834340f0
 2005-04-26 12:58:49 +00:00
sbraccia 3b309d840d Cleanup of the module containing the routines for constrained dynamics (shake). 
Now it is PW independent. Constraints on planar and dihedral angles to be implemented.
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1832 c92efa57-630b-4861-b058-cf58834340f0
 2005-04-25 23:58:26 +00:00
sbraccia e0f5a55ae7 Cleanup. C.S. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1831 c92efa57-630b-4861-b058-cf58834340f0
 2005-04-25 23:54:23 +00:00
sbraccia 6de8ce365f Cleanup. C.S. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1830 c92efa57-630b-4861-b058-cf58834340f0
 2005-04-25 18:18:21 +00:00
sbraccia 3093b314e1 BFGS: the initial step is reduced when the forces are smaller than a given threshold. 
The linear scaling algorithm has been removed (never used and bad performance) allowing for
a considerable clean up of the module.
A new Pulay mixing has been added on top of the BFGS scheme which improves (sometimes considerably)
the performace of the relaxation (similar to the GDIIS). It is activated by setting bfgs_ndim (default is 1
which corresponds to no Pulay mixing). The algorithm has to be tested against difficoult problems.
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1823 c92efa57-630b-4861-b058-cf58834340f0
 2005-04-20 23:43:15 +00:00
sbraccia 0053815f14 Fixed a bug in the temperature rescaling (highlighted by Tone). 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1822 c92efa57-630b-4861-b058-cf58834340f0
 2005-04-20 18:46:24 +00:00
giannozz 8254746562 oops 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1820 c92efa57-630b-4861-b058-cf58834340f0
 2005-04-20 17:29:09 +00:00
giannozz fe1f888e42 Minor fixes to have phonon restart in a Raman calculation 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1819 c92efa57-630b-4861-b058-cf58834340f0
 2005-04-20 17:27:14 +00:00
sbraccia d1d21cdf00 Small fix. C.S. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1818 c92efa57-630b-4861-b058-cf58834340f0
 2005-04-20 14:26:40 +00:00
giannozz 109c19d384 Cleanup of unused functions 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1817 c92efa57-630b-4861-b058-cf58834340f0
 2005-04-20 07:32:54 +00:00
sbraccia c6815917e3 Cleanup. C.S. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1816 c92efa57-630b-4861-b058-cf58834340f0
 2005-04-20 00:56:52 +00:00
giannozz def35656c0 Some cleanup (delta_e does only what is useful and where it is useful) 
minor fixes here and there


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1815 c92efa57-630b-4861-b058-cf58834340f0
 2005-04-19 14:18:34 +00:00
degironc b257686526 PW/mix_rho.f90: bug in file opening fixed (thanks to G.Balducci) 
PW/Makefile: useless reference to pw_restart.o removed


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1811 c92efa57-630b-4861-b058-cf58834340f0
 2005-04-18 07:23:52 +00:00
sbraccia 5ce7ef07c0 NEB and STRING dynamics reorganised. Added a new module containing the routines used for the reparametrisations. 
Added the possibility of doing the string dynamics in real space (the original recipe).
The Fourier representation of the path is switched on by setting the logical input variable "use_fourier".
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1810 c92efa57-630b-4861-b058-cf58834340f0
 2005-04-16 17:07:39 +00:00
sbraccia f4ba4568d1 BLAS level 1 replaced by BLAS level 2. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1809 c92efa57-630b-4861-b058-cf58834340f0
 2005-04-15 16:19:44 +00:00
sbraccia 71ff0f5039 cinitcgg_nc removed. Fixed a couple of bugs in the cg diagonalisation. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1808 c92efa57-630b-4861-b058-cf58834340f0
 2005-04-15 16:17:35 +00:00
giannozz cd2369d6b2 Misleading comment 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1806 c92efa57-630b-4861-b058-cf58834340f0
 2005-04-15 13:10:46 +00:00
giannozz 8056916415 Recently introduced bug fixed (CS) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1805 c92efa57-630b-4861-b058-cf58834340f0
 2005-04-15 07:03:10 +00:00
cavazzon f6d407e623 - variable nh "used" two time, this make alpha compiler complaining 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1803 c92efa57-630b-4861-b058-cf58834340f0
 2005-04-14 21:48:16 +00:00
cavazzon 0219a46b4c - CP clean-ups: eigr, ei1, ei2, ei3, eigrb, ... arrays 
now have the same layout (equal to the layout they have in PW)
- iotk files in Modules have been removed


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1801 c92efa57-630b-4861-b058-cf58834340f0
 2005-04-14 21:08:53 +00:00
giannozz 9102678f34 - force starting charge to be nonnegative 
- modified variable-cell dynamics by Cesar da Silva (change if (.false.)
  to if(.true.) in line 823 to enable it)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1798 c92efa57-630b-4861-b058-cf58834340f0
 2005-04-13 15:06:22 +00:00
degironc 0b8d776aab fix (?) bug in vcsubs.f90 
Paolo and Cesar, please check and provide an example.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1783 c92efa57-630b-4861-b058-cf58834340f0
 2005-04-09 10:15:13 +00:00
sbraccia b7b0ea2943 ZGEMM and DGEMM replaced by ZGEMV and DGEMV in the case of matrix vector multiplication. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1782 c92efa57-630b-4861-b058-cf58834340f0
 2005-04-08 15:22:02 +00:00
degironc 8f98d3213a added Blyp+(nspin=2) case in the stress calculation. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1780 c92efa57-630b-4861-b058-cf58834340f0
 2005-04-08 14:51:37 +00:00
ballabio dd20aa85cd lrot must be logical [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1777 c92efa57-630b-4861-b058-cf58834340f0
 2005-03-31 11:07:34 +00:00
sbraccia 8302efca90 okvan not needed. C.S. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1773 c92efa57-630b-4861-b058-cf58834340f0
 2005-03-30 15:57:38 +00:00
dalcorso 44fa24b7a5 Bug fix: plot_num=12 was not working. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1772 c92efa57-630b-4861-b058-cf58834340f0
 2005-03-30 15:44:17 +00:00
sbraccia 73dd8ab909 Old routines removed. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1770 c92efa57-630b-4861-b058-cf58834340f0
 2005-03-30 14:38:36 +00:00
sbraccia ddb2067a1e Conjugate-gradient: added a routine for gamma-only calculations. collinear and noncollinear routines unified. 
Davidson: minor improvements of the davidson algorithm. collinear and noncollinear routines unified.
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1769 c92efa57-630b-4861-b058-cf58834340f0
 2005-03-30 14:37:55 +00:00
giannozz b765272fd4 calls to efermi updated to the new syntax 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1768 c92efa57-630b-4861-b058-cf58834340f0
 2005-03-29 12:22:02 +00:00
dalcorso bed96df6fe Some problems in previous commit corrected. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1767 c92efa57-630b-4861-b058-cf58834340f0
 2005-03-29 10:56:58 +00:00
dalcorso 6b91568ab1 V_of_rho and v_of_rho_nc merged. 
Constraints on the magnetization moved to the routine add_bfield.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1766 c92efa57-630b-4861-b058-cf58834340f0
 2005-03-29 09:05:42 +00:00
giannozz 0bf090e4bc variable "okvan" moved to module "uspp" + minor cleanup 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1765 c92efa57-630b-4861-b058-cf58834340f0
 2005-03-28 13:55:19 +00:00
sbraccia 08bedf5dc0 write_save option was not working in parallel (punch() was called by ionode only). 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1756 c92efa57-630b-4861-b058-cf58834340f0
 2005-03-25 09:29:23 +00:00
degironc e72e7e92e7 blyp + nspin=2 should work now also in pw.x. (Mojtaba Alaei) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1755 c92efa57-630b-4861-b058-cf58834340f0
 2005-03-24 17:49:42 +00:00
giannozz 22f1df0774 minor change in printout 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1748 c92efa57-630b-4861-b058-cf58834340f0
 2005-03-23 17:23:48 +00:00
degironc 002bb2ae2b Input variables for imposing constraints on local and global magnetic 
moments have been changes

i_cons, mcons have been removed from input (still there in the code)

added variables:
constrained_magnetization='none','atomic','atomic direction','total'
fixed_magnetization(3) (value of the total magnetization to be fixed)
B_field are introduced (if non zero is the value of the added magnetic field)

for 'atomic' or 'atomic direction' constraint the input magnetization
as defined by starting_magnetization, angle1, angle2 or the cosine of angle1
is used to define the constraint.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1747 c92efa57-630b-4861-b058-cf58834340f0
 2005-03-23 17:20:26 +00:00
ballabio 66910a16bc workaround for Intel bug (forall -> do) [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1734 c92efa57-630b-4861-b058-cf58834340f0
 2005-03-22 11:19:15 +00:00
giannozz 50decb486f Added copyright notice where missing (please check) 
Modified copyright notice to make it compatible with script
"check_license"


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1730 c92efa57-630b-4861-b058-cf58834340f0
 2005-03-21 14:01:19 +00:00
giannozz 1d4a9f9f8b Very serious bug: there was no check that the number of grid points 
in pseudopotentials does not exceed the maximum dimension (ndmx)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1727 c92efa57-630b-4861-b058-cf58834340f0
 2005-03-21 12:08:16 +00:00
dalcorso 34dcd9cb6c Added another check for i_cons. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1721 c92efa57-630b-4861-b058-cf58834340f0
 2005-03-18 10:52:01 +00:00
dalcorso 37a254eb00 Introduced some experimental constraints on the magnetization. 
With i_cons = 3; A penalty functional is added to the
               total energy to constrain each component of the
               total magnetization.
               (Only in noncolinear version)

With i_cons = 4; a fixed magnetic field is added to the
               exchange and correlation magnetic field.
               (Only in noncolinear version)

With i_cons = 5; Uses the two Fermi energies feature to fix the
               magnetization as in the constrained-moment approach.
               mcons(3,1) fix the value of the total magnetization.
               (Only with nspin=2)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1720 c92efa57-630b-4861-b058-cf58834340f0
 2005-03-18 10:42:56 +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
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
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
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
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 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 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
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 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
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 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
ballabio f037b87739 increase lwork by 1, fixes SUNperf bug [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1669 c92efa57-630b-4861-b058-cf58834340f0
 2005-02-28 15:13:14 +00:00
sbraccia e3510cf3dc NEB and Fourier String dynamics: the quasi-Newton Broyden's second method has 
been fully implemented: it is ~2 times faster than the quick-min optimisation scheme.
It does not make use of the input step ds (the step is automatically upgraded as in the
BFGS method). Still to be tested on difficoult cases (I ask some help from those
who have encountered convergence problems with the previous versions of NEB). C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1668 c92efa57-630b-4861-b058-cf58834340f0
 2005-02-25 14:51:41 +00:00
giannozz 997af7d825 Since atm is character(len=3) there is no reason to have atom_label defined 
as character(len=4). If there is some reason, please define both atm and
atom_label as character(len=4)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1661 c92efa57-630b-4861-b058-cf58834340f0
 2005-02-24 16:57:41 +00:00
giannozz 59a9ddaa99 less cryptic printout 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1657 c92efa57-630b-4861-b058-cf58834340f0
 2005-02-23 13:16:01 +00:00
giannozz 8362db17d9 Possible out-of-bound error with US PP fixed, hopefully for good this 
time, both in CP and in PW: nqlc read from file is set to 2*lmax+1
but lmax may be larger than the max l in beta functions


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1652 c92efa57-630b-4861-b058-cf58834340f0
 2005-02-21 14:52:12 +00:00
sbraccia 52df1d07bf Typo fixed. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1645 c92efa57-630b-4861-b058-cf58834340f0
 2005-02-16 08:44:49 +00:00
degironc 87d2badded v_of_rho should be called after charge density rescaling 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1644 c92efa57-630b-4861-b058-cf58834340f0
 2005-02-14 16:42:23 +00:00
giannozz e922f580fe Tetrahedra + nscf: always use the correct sysmmetry, or otherwise 
the calculation of Efermi (performed at the beginning) will fail.
Same for smearing + nscf: needed for DOS calculations. Since Efermi
is calculated anyway in nscf, calculate and print a good value.
Beware: this may change once again the number of k-points used in a
nscf calculation if not all the symmetry is present ...


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1640 c92efa57-630b-4861-b058-cf58834340f0
 2005-02-11 15:47:00 +00:00
sbraccia 059ffd302b Small speed-up of the first diagonalisation (this at each ionic step). 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1639 c92efa57-630b-4861-b058-cf58834340f0
 2005-02-11 13:06:08 +00:00
giannozz 0969f03245 UMA => AMU 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1633 c92efa57-630b-4861-b058-cf58834340f0
 2005-02-10 10:58:20 +00:00
sbraccia 1036c6db69 k-points parallelisation was not working in the case of occupations from input 
(gamma+LSDA). Fixed. C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1618 c92efa57-630b-4861-b058-cf58834340f0
 2005-02-07 06:54:38 +00:00
sbraccia 198649869c Fixed other problems related to the image-parallelisation of NEB and SMD. 
Documentation updated.
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1616 c92efa57-630b-4861-b058-cf58834340f0
 2005-02-06 11:04:03 +00:00
sbraccia 5f87767056 Fixed some bugs in path_base. image-parallelisation of NEB and SMD modified in order 
to be compatible with global filesystems exported via NFS (needed by N.Marzari's group).
NEB and SMD still require a global filesystem.
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1611 c92efa57-630b-4861-b058-cf58834340f0
 2005-02-01 16:59:22 +00:00
sbraccia c9f34109db The code which implements the zero temperature string dynamics in pwscf has been rewritten. 
Added The Broyden acceleration scheme for path optimisations (not yet tested).
Finite temperature string dynamics (langevin dynamics) fully implemented (for the moment only in pwscf).
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1603 c92efa57-630b-4861-b058-cf58834340f0
 2005-02-01 10:36:23 +00:00
dalcorso dff57459f8 Fixed a bug in the j-average of KB pseudopotentials. Added some consistency 
checks.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1598 c92efa57-630b-4861-b058-cf58834340f0
 2005-01-31 15:04:50 +00:00
giannozz f1c3f30827 SP4 doesn't like space between ELSE and WHERE 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1579 c92efa57-630b-4861-b058-cf58834340f0
 2005-01-26 17:00:19 +00:00
sbraccia e00cfe9856 Fixed a bug in the charge extrapolation: the presence of old charge density files was checked by all processors. 
Now only ionode checks and broadcasts the result.
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1573 c92efa57-630b-4861-b058-cf58834340f0
 2005-01-21 15:57:14 +00:00
giannozz 38ff2bedc5 ttol => tolp 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1572 c92efa57-630b-4861-b058-cf58834340f0
 2005-01-21 15:06:22 +00:00
sbraccia 7b022ce276 Order in wavefunctions extrapolation made independent from the order in potential extrapolation. 
The input keyword "potential_extrapolation" has been substituted by two separate keywords "pot_extrapolation" and "wfc_extrapolation".
Default values are still 'atomic' for the former and 'none' for the latter. Documentation updated.
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1551 c92efa57-630b-4861-b058-cf58834340f0
 2005-01-10 06:56:14 +00:00
sbraccia c21d1c0aa9 Added a check to avoid division by zero. C.S. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1550 c92efa57-630b-4861-b058-cf58834340f0
 2005-01-07 16:30:18 +00:00
sbraccia ab503f29fa Some improvements in the Velocity rescaling. C.S. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1549 c92efa57-630b-4861-b058-cf58834340f0
 2005-01-07 16:26:02 +00:00
giannozz dec32b1cdf Oops, nprocp => nproc_pool ... 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1546 c92efa57-630b-4861-b058-cf58834340f0
 2005-01-07 13:12:53 +00:00
giannozz f6c7dd48e0 Added optimized support for ALTIX machines - contributed by Martin Hilgeman 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1545 c92efa57-630b-4861-b058-cf58834340f0
 2005-01-07 12:57:41 +00:00
giannozz 76ccb047ae removed the need for "reshape" operations (they give trouble with ifort 8.1 
and are anyway useless and confusing)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1544 c92efa57-630b-4861-b058-cf58834340f0
 2005-01-07 08:52:25 +00:00
dalcorso 6686c357dc Merging of PWNC and PW. Step II. These routines have been merged. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1540 c92efa57-630b-4861-b058-cf58834340f0
 2005-01-05 16:43:26 +00:00
dalcorso dadadae120 Merging of PWNC and PW. pw.x should now work for collinear, 
noncolinear and spin-orbit cases. pwnc.x is no more needed and the
directory PWNC and all its files will be removed.
Step one: added to PW the noncolinear routines that have not been
merged, changes on all the Makefiles.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1537 c92efa57-630b-4861-b058-cf58834340f0
 2005-01-05 16:26:09 +00:00
dalcorso 9fe7b284e9 electrons.f90 : charge_new is not checked with potential mixing. 
make_pointlists.f90 : small change
local.f90 : Bug fix. PWCOND was not working in parallel machines with
            the recently introduced variables me_pool and root_pool.
            (contributed by A. Smogunov)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1535 c92efa57-630b-4861-b058-cf58834340f0
 2005-01-05 14:11:48 +00:00
cavazzon e32ce9b074 - common xc and gga functionals subroutines for all code PW/CP/FPMD 
- Few more functionals has been added to file more_functionals.f90
  since in PW BLYP/LSDA were not implemented .
  In the same file, temporary, are stored old CP90 subroutines
  for testing purpose ( in CP functionals were vectorized!! ).
  The small program PP/xctest.f90 can be used to make a comparative
  test between new and old routines, in case someone suspect a problem
  there.
- buon anno!


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1533 c92efa57-630b-4861-b058-cf58834340f0
 2004-12-31 11:14:32 +00:00
giannozz 44800da642 - Berry Phase: ifort 8.1 doesn't like large automatic arrays 
Allocate exoplicitly array ln (which should be integer anyway)
- move_ions: fix for variable cell (istep must be broadcast)
  plus other changes by Dario and Carlo S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1531 c92efa57-630b-4861-b058-cf58834340f0
 2004-12-22 16:07:29 +00:00
sbraccia d3b750cab9 Fixed a problem in modules use. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1527 c92efa57-630b-4861-b058-cf58834340f0
 2004-12-21 17:14:58 +00:00
sbraccia e5724fd85c Fixed a bug in the potential-extrapolation occurring in the case of 
path-optimizations (neb and smd). Some cleanup.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1520 c92efa57-630b-4861-b058-cf58834340f0
 2004-12-21 15:28:30 +00:00
sbraccia f22df81366 Mixing scheme modified in order to conserve the total charge. 
The charge is renormalized at nelec after it has been generated from atomic
densities. It is also renormalized to nelec after the extrapolation procedure.
Added a further check in electrons. rho2zeta modified so that the forward and
backward procedure are exactly one the opposite of the other. Fixed a bug in
update_pot : the wavefinctions were not extrapolated in parallel runs.
Global cleanup of these routines: level 1 blas removed. C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1519 c92efa57-630b-4861-b058-cf58834340f0
 2004-12-21 15:28:01 +00:00
sbraccia 9de8453a2a istep was used instead of iter to set the diagonalization thresholds. C.S. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1518 c92efa57-630b-4861-b058-cf58834340f0
 2004-12-21 15:25:38 +00:00
ballabio 93b62a07da fixed problem when both __FFTW and __SUN are defined [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1517 c92efa57-630b-4861-b058-cf58834340f0
 2004-12-20 17:11:28 +00:00
giannozz 0998224913 Misc minor fixes from Axel Kohlmeyer 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1516 c92efa57-630b-4861-b058-cf58834340f0
 2004-12-20 10:04:00 +00:00
degironc 84a564e59f at_old, omega_old, and omega from celldm and cell_base modules 
were not accessed


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1514 c92efa57-630b-4861-b058-cf58834340f0
 2004-12-17 16:16:59 +00:00
giannozz 5aaee97e11 Very serious bug in variable-cell dynamics and optimization: 
some variables were not broadcast, parallel case not working


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1513 c92efa57-630b-4861-b058-cf58834340f0
 2004-12-17 15:43:57 +00:00
giannozz 8eb1a83d46 Berry phase calculation in parallel should have been disabled 
(but actually it wasn't, due to a bad check)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1512 c92efa57-630b-4861-b058-cf58834340f0
 2004-12-16 16:58:48 +00:00
giannozz 62b462d62c Small bug in readfile_config when restarting without a "*.save" file 
(courtesy of Fernando Reboredo)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1510 c92efa57-630b-4861-b058-cf58834340f0
 2004-12-14 16:18:42 +00:00
sbraccia d584658e8e At the first scf iteration band occupations are no longer set in wfcinit and ethr does not 
depend any longer on the band occupation.
Fixed a bug occurring in the potential mixing (parallel case only).
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1508 c92efa57-630b-4861-b058-cf58834340f0
 2004-12-14 08:43:07 +00:00
cazzato a6ad18850a iswitch flag removed; appropriate flags (as lscf, lmd, lphonon, etc.) should be used 
in particular (modenum.ne.0) stands for iswitch = -4 now: is it OK?
unused show_memory routine also removed
documentation updated


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1503 c92efa57-630b-4861-b058-cf58834340f0
 2004-12-10 15:20:46 +00:00
degironc a46d223957 make.depend files are gererated by configure and are therefore always seen 
as Modified by CVS. I think they should not be part of the CVS tree (SdG).


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1501 c92efa57-630b-4861-b058-cf58834340f0
 2004-12-10 12:12:40 +00:00
sbraccia 372725813a Fixed a bug in LDA+U (ns was not always initialized in the correct way). Some cleanup. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1498 c92efa57-630b-4861-b058-cf58834340f0
 2004-12-09 07:20:57 +00:00
degironc 1d4ccf6f4f the same bug present in force_hub was also present in stres_hub calculation 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1494 c92efa57-630b-4861-b058-cf58834340f0
 2004-12-02 15:53:17 +00:00
giannozz 388d02aa08 Define first array bounds, then the array (some compilers may complain) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1491 c92efa57-630b-4861-b058-cf58834340f0
 2004-12-01 14:05:25 +00:00
degironc 1a4bcc54ab Hubbard forces where wrong for nspin.eq.1 (SdG) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1489 c92efa57-630b-4861-b058-cf58834340f0
 2004-12-01 09:30:19 +00:00
sbraccia e2a6fbcaa9 Fixed a problem with variable cell dynamics. Doc updated and cleaned. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1487 c92efa57-630b-4861-b058-cf58834340f0
 2004-11-29 07:47:54 +00:00
sbraccia 0c82a0b539 Cleanup of the pwscf molecular dynamics stuff. Velocity rescaling fully implemented. 
Documentation updated. Unused variables and routines removed.
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1483 c92efa57-630b-4861-b058-cf58834340f0
 2004-11-26 16:49:02 +00:00
cavazzon 89ab8f3e55 - FPMD files added to CPV directory 
- FPMD directory is no more needed


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1479 c92efa57-630b-4861-b058-cf58834340f0
 2004-11-25 14:51:47 +00:00
cavazzon 4d205dc09b - updated dependencies and Makefiles 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1475 c92efa57-630b-4861-b058-cf58834340f0
 2004-11-24 16:13:26 +00:00
sbraccia a634fea9cf Fixed a bug in the way the bessel functions were called. Now example10 works again. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1471 c92efa57-630b-4861-b058-cf58834340f0
 2004-11-24 13:40:59 +00:00
cavazzon 155f29dd8c - cpmplete experimental common CP/FPMD XML-like restart . 
CP and FPMD are now linked to a common XML-like
  restart subroutine (see Module/cp_restart.f90 ).


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1469 c92efa57-630b-4861-b058-cf58834340f0
 2004-11-24 10:56:23 +00:00
giannozz 48dcf8f613 Re-introduce check on occupancy in lsda calculations 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1467 c92efa57-630b-4861-b058-cf58834340f0
 2004-11-23 13:22:47 +00:00
ballabio 196e5a093f use "sort -d" to obtain machine-independent results, update 
dependencies [Gerardo]


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1462 c92efa57-630b-4861-b058-cf58834340f0
 2004-11-22 14:38:36 +00:00
giannozz c756769e7d Routines moved to flib no longer in Makefiles 
problems in parallel compilation


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1458 c92efa57-630b-4861-b058-cf58834340f0
 2004-11-19 13:44:01 +00:00
giannozz 3996caec38 Cleanup of (part of) the mess in iosys, fixed bug in vc-md case 
(it was not working due to bad logical variable setup)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1457 c92efa57-630b-4861-b058-cf58834340f0
 2004-11-19 10:49:00 +00:00
sbraccia f2154ebfcc These routines are now in flib. C.S. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1452 c92efa57-630b-4861-b058-cf58834340f0
 2004-11-17 12:14:55 +00:00
sbraccia aa86359bba bp_calc_btq now uses bessel fuctions from flib. C.S. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1451 c92efa57-630b-4861-b058-cf58834340f0
 2004-11-17 12:08:14 +00:00
sbraccia e4418ea8f6 Some non-declared variables explicitly declared. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1446 c92efa57-630b-4861-b058-cf58834340f0
 2004-11-16 12:59:18 +00:00
cavazzon 3b22ff0108 - FPMD/CP more merging 
- new module for merged FPMD/CP restart subroutines
- starting work on XML restart/punch  (cp_restart.f90)
carlo


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1443 c92efa57-630b-4861-b058-cf58834340f0
 2004-11-15 12:13:22 +00:00
ballabio 8a6525f4fe renamed .dependencies to make.depend, added them to CVS [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1434 c92efa57-630b-4861-b058-cf58834340f0
 2004-11-09 10:53:55 +00:00
giannozz f9d1f9c83e The line calling read_restart_tetra without check was still there 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1432 c92efa57-630b-4861-b058-cf58834340f0
 2004-11-05 16:58:24 +00:00
sbraccia fd15bd1508 Fixed a bug in the way tetrahedra variables were read/written on the restart file: 
since tetra is not alway allocated, the read_restart_tetra() and write_restart_tetra() can be called with all the arguments
IF AND ONLY IF ltetra is true. otherwise read_restart_tetra() and write_restart_tetra() must be called with only the I/O unit.
For further comments on this see the documentation contained in Modules/io_base.f90
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1431 c92efa57-630b-4861-b058-cf58834340f0
 2004-11-05 16:35:28 +00:00
sbraccia 2bf4f075c9 Old parallel variables (hopefully and definitely) removed from the whole espresso package. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1425 c92efa57-630b-4861-b058-cf58834340f0
 2004-11-04 13:41:23 +00:00
sbraccia e6aa41ea47 Again on the old parallel variables. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1424 c92efa57-630b-4861-b058-cf58834340f0
 2004-11-04 13:35:00 +00:00
degironc b73eacadfe double reference to nspin removed (bug found by axel kohlmeyer) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1420 c92efa57-630b-4861-b058-cf58834340f0
 2004-11-04 11:49:33 +00:00
giannozz 45bd12314d vc-relax was not working: variables lmd and ldamped not set (PC) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1418 c92efa57-630b-4861-b058-cf58834340f0
 2004-11-03 17:48:47 +00:00
sbraccia 01023df017 path optimization: 
1) cleanup of the output format (more informative)
   2) some cleanup of internal routines
   3) added a couple of input variables and changed the default value
      of ds from 1.5 to 1.0.
BFGS optimization:
   1) implemented a mixed BFGS + Murtag-Sargent update of the inverse
      hessian which is generally faster than the pure BFGS
   2) trust_radius_max increased to 0.8 bohr
   3) some cleanup of internal routines
(C.S.)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1414 c92efa57-630b-4861-b058-cf58834340f0
 2004-11-03 09:53:12 +00:00
giannozz b2f1252ed0 Electron-phonon coefficient calculation should work also after a restart 
(to be tested). Makefile and ChangeLog cleanup

Per favore scrivete qualcosa nel ChangeLog quando fate qualcosa
e verificate che tutto compile quando aggiungete roba - PG


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1413 c92efa57-630b-4861-b058-cf58834340f0
 2004-11-01 17:48:04 +00:00
degironc f6483bd6a0 calculation of LDA+U contribution to forces has been modified; should be faster. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1410 c92efa57-630b-4861-b058-cf58834340f0
 2004-11-01 10:38:11 +00:00
giannozz 1648ab6bf2 Patches from Axel Kohlmayer: 
- iotk_scan in iotk_module had a mixed up 'intent' statement.
- sun ultra fire 3 compiler warnings
- cleanup in filename length (brought to 256)
- cleanup in include files


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1399 c92efa57-630b-4861-b058-cf58834340f0
 2004-10-26 09:32:48 +00:00
ballabio 59d48dd531 workarounds for g95 bug [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1395 c92efa57-630b-4861-b058-cf58834340f0
 2004-10-25 15:26:30 +00:00
sbraccia 0ae160e950 Small changes. C.S. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1386 c92efa57-630b-4861-b058-cf58834340f0
 2004-10-18 17:06:52 +00:00
dalcorso 9669d98900 newd.f90 in the PWNC moved to PW. The merging was already done. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1380 c92efa57-630b-4861-b058-cf58834340f0
 2004-10-14 11:06:32 +00:00
sbraccia dddea80703 Fixed an error in the output style. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1377 c92efa57-630b-4861-b058-cf58834340f0
 2004-10-13 17:23:01 +00:00
sbraccia b7de8000f1 Small modifications of the output format. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1376 c92efa57-630b-4861-b058-cf58834340f0
 2004-10-13 16:26:48 +00:00
sbraccia 3fd1e87edd Several improvements of the string dynamics. 
Added a use_multistep input variable that allows fourier modes to be gradually included.
Added a langevin opt_scheme in which the string performs a langevin dynamics in the path space.
In the langevin scheme a canonical sampling of the initial and final configurations can also be done "on the fly" setting first_last_opt=.TRUE..
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1373 c92efa57-630b-4861-b058-cf58834340f0
 2004-10-13 08:18:15 +00:00
moscac d8a89a8b80 BUG FIXED in NON COLLINEAR case: in non collinear case the inversion symmetry 
is not always present because of the presence of magnetic field in the
Hamiltonian. So in case of nosym the generation of points in -K
(recipr. space) must not be excluded.
Adriano


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1371 c92efa57-630b-4861-b058-cf58834340f0
 2004-10-11 13:46:01 +00:00
profeta 68cdda8d72 Add input array rc in efg.x to specify the radius of the augmentation region 
Add two variable in atomwfc%label : rc and nrc for the augmentation radius and
its indice in r() array
Correct a Bug when an atom has no non-local part in init_paw_1
(forgot to commit)
MP


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1370 c92efa57-630b-4861-b058-cf58834340f0
 2004-10-10 16:22:05 +00:00
degironc f4328698f0 07 Oct 2004 - a new utility virtual.x has been added to upftools 
that can combine two pseudopotentials in UPF format to
             produce a third one (in the same format) for the virtual
             atom Vvirt = x * V1 + (1-x) V2 . For the time being it
             has only limited functionality as the two pseudos need
             to be defined on the same radial grid. (SdG)
             - a new utility initial_state.x has been added to PP that
             can computed the core level shift in the initial state
             approximation... in practice the first order derivative of
             the total energy with respect to DeltaV=V(excited)-V(GS).
             It is the analogue (via Janak theorem) of the core eigenvalue
             in the pseudopotential framework where the core electrons
             do not exist.
             In the present status it require both V(excited) and V(GS)
             to be defined in the preceeding SCF calculation.  (SdG)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1369 c92efa57-630b-4861-b058-cf58834340f0
 2004-10-07 13:31:54 +00:00
sbraccia 057ead1393 Fixed the problem spotted by Jose C. Conesa (PW forum). 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1365 c92efa57-630b-4861-b058-cf58834340f0
 2004-10-01 15:55:25 +00:00
sbraccia 6631211a33 REAL replaced by DBLE to avoid any problem with the pgi compiler. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1358 c92efa57-630b-4861-b058-cf58834340f0
 2004-09-28 10:46:18 +00:00
giannozz e6421f0da1 SUN => __SUN 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1357 c92efa57-630b-4861-b058-cf58834340f0
 2004-09-28 10:07:54 +00:00
sbraccia 7c27ab9dbb Variable nrx2 was not declared (bug inserted in my last commit). C.S. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1350 c92efa57-630b-4861-b058-cf58834340f0
 2004-09-27 16:26:33 +00:00
sbraccia c9025872af Added a serial fft driver for FFTW needed by parallel PWCOND. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1349 c92efa57-630b-4861-b058-cf58834340f0
 2004-09-27 16:07:18 +00:00
sbraccia dedeb139ee XLF workarounds no longer needed (the bug in the compiler has been fixed). 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1348 c92efa57-630b-4861-b058-cf58834340f0
 2004-09-27 16:02:17 +00:00
sbraccia 48343531bd Fixed a bug in get_new_image spotted by Axel Kohlmeyer. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1346 c92efa57-630b-4861-b058-cf58834340f0
 2004-09-27 14:49:26 +00:00
sbraccia dfac0d6c83 References to para module replaced (everywhere in PW ) by references to mp_global, pfft, pffts. 
Old parallel variables me and mypool have been replaced by me_pool ( = ( me - 1 ) ) and my_pool_id ( = ( mypool - 1) ), defined in mp_global.
The old combination ( me == 1 .AND. mypool == 1 ) used in the I/O should be replaced by the logical variable ionode.
All parallel variables (communicators included) are properly defined in the serial case too, so that "#ifdef __PARA" is not
needed.
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1338 c92efa57-630b-4861-b058-cf58834340f0
 2004-09-27 09:11:56 +00:00
giannozz 06493d3739 More Alpha compilation warnings 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1336 c92efa57-630b-4861-b058-cf58834340f0
 2004-09-27 08:26:37 +00:00
sbraccia 6bee9bc30d Fixed a bug in a check perfomed when occupations are read from input. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1326 c92efa57-630b-4861-b058-cf58834340f0
 2004-09-20 11:02:54 +00:00
giannozz 935473389d Bad check with fixed occupations 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1325 c92efa57-630b-4861-b058-cf58834340f0
 2004-09-20 10:51:04 +00:00
sbraccia 5cbaab87d3 Other small fix. C.S. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1306 c92efa57-630b-4861-b058-cf58834340f0
 2004-09-17 06:35:36 +00:00
sbraccia e56014f122 Other minor changes. C.S. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1304 c92efa57-630b-4861-b058-cf58834340f0
 2004-09-17 06:03:02 +00:00
sbraccia ece3b573f0 Minor changes. C.S. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1303 c92efa57-630b-4861-b058-cf58834340f0
 2004-09-16 17:17:53 +00:00
sbraccia 40067ec52d Other small modifications in the inequivalent points generation. C.S. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1294 c92efa57-630b-4861-b058-cf58834340f0
 2004-09-15 15:30:27 +00:00
sbraccia f50f901233 path optimizations: added the possibility to write the prefix.save file (logical varible write_save) relative to each 
image (needed for post-processing). C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1290 c92efa57-630b-4861-b058-cf58834340f0
 2004-09-15 12:35:54 +00:00
giannozz 5ba453a834 Berry Phase in parallel works only along z 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1289 c92efa57-630b-4861-b058-cf58834340f0
 2004-09-15 12:07:57 +00:00
sbraccia 9b95a37561 Setup: inequivalent k-points not generated only in berry or band-structure calculations. C.S. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1288 c92efa57-630b-4861-b058-cf58834340f0
 2004-09-15 12:06:19 +00:00
sbraccia ad29eabc42 Allocation of evc when starting from atomic wavefunctions modified so that evc contain only the real 
number bands and not all the atomic wfcs (they can be much more than the number of bands).
setup.f90 for collinear and noncollinear case unified.
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1282 c92efa57-630b-4861-b058-cf58834340f0
 2004-09-14 15:25:27 +00:00
sbraccia fd492347aa Small bug-fix and general clean-up of the code. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1267 c92efa57-630b-4861-b058-cf58834340f0
 2004-09-13 13:36:39 +00:00
giannozz 0b69727134 Small output format change requested by Tone 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1264 c92efa57-630b-4861-b058-cf58834340f0
 2004-09-13 12:16:13 +00:00
sbraccia f38556e04b File diis_module splitted in three separate files, each containing a module with the same name. 
Fixed some severe bugs.
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1248 c92efa57-630b-4861-b058-cf58834340f0
 2004-09-07 15:06:58 +00:00
sbraccia 7976b25ce8 Fixed a bug in constrained dynamics. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1225 c92efa57-630b-4861-b058-cf58834340f0
 2004-09-03 11:28:51 +00:00
ballabio 10f3300bf8 oops... [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1219 c92efa57-630b-4861-b058-cf58834340f0
 2004-09-02 17:46:55 +00:00
ballabio 7bece4b4eb cleanup and some reorganization [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1217 c92efa57-630b-4861-b058-cf58834340f0
 2004-09-02 17:07:31 +00:00
dalcorso 9378651e7c Bug fix: The dipole correction was not working with a 
non-tetragonal cell. (Contributed by N. Bonini).


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1211 c92efa57-630b-4861-b058-cf58834340f0
 2004-09-02 14:01:57 +00:00
sbraccia f80a54904f Some compilers complain for double colon after EXTERNAL. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1183 c92efa57-630b-4861-b058-cf58834340f0
 2004-08-27 08:29:48 +00:00
sbraccia 6b5f2bd3c8 Fixed some errors in constrained dynamics. 
"Fixed atoms" and explicit constraints are now compatible when they do not involve the same atoms.
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1168 c92efa57-630b-4861-b058-cf58834340f0
 2004-08-25 08:23:30 +00:00
sbraccia d111847365 The wrong unit was flushed. C.S. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1153 c92efa57-630b-4861-b058-cf58834340f0
 2004-08-23 08:41:36 +00:00
sbraccia 35889dacc2 "#include "f_defs.h"" was missing. C.S. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1152 c92efa57-630b-4861-b058-cf58834340f0
 2004-08-23 07:13:30 +00:00
sbraccia 30f8c1fea0 Fixed several bugs in the routines for "path-optimization": 
"reset_vel" input variable was read but not used
parallelization on images was not properly working
clueanup in the way ATOMIC_POSITIONS card is read.
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1151 c92efa57-630b-4861-b058-cf58834340f0
 2004-08-23 06:51:19 +00:00
sbraccia ee011f3431 Removed tabulators. (CS) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1136 c92efa57-630b-4861-b058-cf58834340f0
 2004-08-19 16:44:57 +00:00
sbraccia 2b357e927b DIIS: fixed some bugs in the diis procedure. Performance issue still to be addressed. 
Davidson: minor cleanup
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1133 c92efa57-630b-4861-b058-cf58834340f0
 2004-08-19 16:22:51 +00:00
sbraccia 25321ff763 Fixed a compilation problem (PWNC). 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1126 c92efa57-630b-4861-b058-cf58834340f0
 2004-08-18 16:53:59 +00:00
sbraccia 71f59fbcb2 NEB code reorganization. All the routines involved in "path" optimization 
are grouped into modules starting with "path_". The output has been slightly
restyled. In the pwscf code (only) has been implemented a version of the string
method (calculation='smd') in which the path is represented in Fourier components
and the optimization procedure is done on these components (still to be
optimized, but working).
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1119 c92efa57-630b-4861-b058-cf58834340f0
 2004-08-18 15:53:01 +00:00
giannozz 9f8b059499 'dispersions' no longer used 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1116 c92efa57-630b-4861-b058-cf58834340f0
 2004-08-18 10:45:56 +00:00
sbraccia df6f3c15aa The fix for the problem "PBE on hydrogen atom" (see commit 10-05-2004) has been moved from gradcorr.f90 
to lsda_functionals.f90 so that both the pwscf and the atomic code share the same fix.
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1111 c92efa57-630b-4861-b058-cf58834340f0
 2004-08-16 09:34:09 +00:00
degironc 197c002890 *** empty log message *** 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1110 c92efa57-630b-4861-b058-cf58834340f0
 2004-08-16 09:27:08 +00:00
giannozz d7807c11eb g95 fix 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1108 c92efa57-630b-4861-b058-cf58834340f0
 2004-08-12 15:48:32 +00:00
sbraccia ec1d92e838 Workaround for a bug of the PGI compiler (5.1-5). 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1100 c92efa57-630b-4861-b058-cf58834340f0
 2004-07-27 08:47:08 +00:00
sbraccia 7c7c95035e Removed input variable VEC_scheme (no longer used). 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1089 c92efa57-630b-4861-b058-cf58834340f0
 2004-07-21 08:02:46 +00:00