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Author SHA1 Message Date
cavazzon 34a10dc44c - bug fix, the center of mass cdmi was defined first in real 
variables and then in scaled variable. Now the scaled
  center of mass is stored in variable "cdms".
  This patch affect only the standard output.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2520 c92efa57-630b-4861-b058-cf58834340f0
 2005-11-25 09:07:09 +00:00
kkudin 8a209f27c9 Make NH thermostat initialization more consistent when the NH thermostat is NOT used 
Kostya


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2509 c92efa57-630b-4861-b058-cf58834340f0
 2005-11-23 22:40:32 +00:00
giannozz 14c217520b variable changed from intent(out) to intent(inout) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2508 c92efa57-630b-4861-b058-cf58834340f0
 2005-11-23 16:30:23 +00:00
giannozz 4834884e77 uninitialised variable nrules replaced by n_rules 
: ----------------------------------------------------------------------


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2500 c92efa57-630b-4861-b058-cf58834340f0
 2005-11-22 08:05:17 +00:00
silviu a769468c41 Adding conversion for dipole moment from AU to Debye. [silviu] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2495 c92efa57-630b-4861-b058-cf58834340f0
 2005-11-20 21:17:49 +00:00
giannozz 643cf3865d g95 doesn't like format "L" 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2476 c92efa57-630b-4861-b058-cf58834340f0
 2005-11-14 15:41:04 +00:00
sbraccia 6e1e73dd27 Yet another modification to the history subdir (provided by Yonas Abraham). It does not 
affect the otuput unless the code is compiled with -D__VERBOSE_SEAVE.
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2464 c92efa57-630b-4861-b058-cf58834340f0
 2005-11-11 16:25:53 +00:00
cavazzon 6c0386e76b - few more useful print out for CP/FPMD 
partial temperatures and mean square displacement


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2452 c92efa57-630b-4861-b058-cf58834340f0
 2005-11-09 17:57:05 +00:00
cavazzon 259a6ea9b2 - check added on SIC staff with CP 
- FPMD error message fixed for SIC with nupdwn(1) = 1 and nupdwn(2) = 0


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2447 c92efa57-630b-4861-b058-cf58834340f0
 2005-11-09 16:33:07 +00:00
sbraccia e9e95e4e26 The history subdirectory (in the main save directory) is created and the 
data-file.xml files saved only if the code is compiled with the preprocessor
flag -D__VERBOSE_SAVE (they are not saved by default).
In the future I'll look for a better solution.
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2446 c92efa57-630b-4861-b058-cf58834340f0
 2005-11-09 04:15:31 +00:00
sbraccia 530ef076f8 oops ... (I forgot this file in the previous commit). 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2443 c92efa57-630b-4861-b058-cf58834340f0
 2005-11-08 19:23:30 +00:00
sbraccia 4f03ee14b2 Fixed a bug in cpr (the eigenvalues were not always computed when the restart file was saved). 
In the history sub-directory the data-files are now saved as: data-file.${iteration-number}.xml
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2440 c92efa57-630b-4861-b058-cf58834340f0
 2005-11-08 16:48:06 +00:00
cavazzon 45163d093e - CP/FPMD print out routines merged, now physical quantities are 
displayed with the same layout


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2434 c92efa57-630b-4861-b058-cf58834340f0
 2005-11-08 00:03:27 +00:00
sbraccia 61c936b59a filenames modified so that all the files inside the "save" directory have standard names 
that do not depend on the prefix.
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2433 c92efa57-630b-4861-b058-cf58834340f0
 2005-11-07 19:35:54 +00:00
sbraccia d55347e4dc Some cleanup: the info message about reading/writing the restart file now indicates the 
restart directory (the only file users are aware of) and not the xml descriptor.
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2432 c92efa57-630b-4861-b058-cf58834340f0
 2005-11-07 18:56:23 +00:00
cavazzon 605be0555d - default values for nr1b nr2b nr3b set equal to 3, 
this is required by the routine phfacs .
  now the code should not complain when this values
  are not specified in the input.
  A way to warn users to use sensible values for US pseudo
  is still missing.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2429 c92efa57-630b-4861-b058-cf58834340f0
 2005-11-07 16:46:19 +00:00
cavazzon 3a12110d79 added a method to read charge density 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2425 c92efa57-630b-4861-b058-cf58834340f0
 2005-11-06 20:55:37 +00:00
sbraccia e1d38363cd Clean-up of the xml stuff: the restart directory is now "prefix"_"ndw".save (previously RESTART"ndw") 
and the xml data-file is data-file.xml (previously restart.xml). The restart dir now contains a
history sub-dir that contains a copy of the previous files data-file.xml (to facilitate post-processing).
Examples' references do not need to be regenerated.
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2424 c92efa57-630b-4861-b058-cf58834340f0
 2005-11-06 20:30:51 +00:00
degironc 91433749f9 More small changes to funct module, some clean up of the EXX part. 
stefano


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2420 c92efa57-630b-4861-b058-cf58834340f0
 2005-11-04 11:47:42 +00:00
giannozz 09057cffa0 When reading UPF potentials it is better to check for end-of-file rather 
than saving a useless value of 'iostat' that is never verified


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2417 c92efa57-630b-4861-b058-cf58834340f0
 2005-11-03 15:59:28 +00:00
silviu 65101b3f22 Adaptations for g95: function definitions must contain parenthesis, even if no arguments are passed. [silviu] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2415 c92efa57-630b-4861-b058-cf58834340f0
 2005-11-02 22:49:13 +00:00
degironc c209f8233b Modules/functionals.f90 modified. 
The idea is that module funct contains data defining the DFT functional in use
and a number of functions and subroutines to manage them.
Data are PRIVATE and are (shuold be) accessed and set only by function calls.
Basic drivers to compute XC quantities are also included.

It should be the main place where definitions for and calculation of xc
functionals are centralized.

In CPV printout [A.U.] replaced by [HARTREE A.U.] in many places.

stefano


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2411 c92efa57-630b-4861-b058-cf58834340f0
 2005-11-02 15:42:06 +00:00
degironc 5df233178a my old ifc 7.0 does not like unbalanced assignement statement like 
pos_(:,1) = pos(1:dim,1)
and crashes with Address error

pos_(1:dim,1) = pos(1:dim,1)
is reuired

stefano


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2394 c92efa57-630b-4861-b058-cf58834340f0
 2005-10-31 15:18:25 +00:00
giannozz 629cecbcb8 Bugs in constrained minimization fixed + better output format 
for metadynamics


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2391 c92efa57-630b-4861-b058-cf58834340f0
 2005-10-30 21:23:56 +00:00
umari c299732584 Changed nberrycic --> nberrycyc 
P.U.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2370 c92efa57-630b-4861-b058-cf58834340f0
 2005-10-25 23:11:53 +00:00
giannozz 201b68ac9a UMA => AMU everywhere . For people not speaking latin-derived languages 
the connection between UMA and Atomic Mass Units is not obvious.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2359 c92efa57-630b-4861-b058-cf58834340f0
 2005-10-25 13:08:29 +00:00
sbraccia 740f0aad8f Few fixes and some cleanup in metadynamics. C.S. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2349 c92efa57-630b-4861-b058-cf58834340f0
 2005-10-22 22:53:57 +00:00
umari 28548c7288 Set default value of n_inner from 0 to 2 
P.U.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2343 c92efa57-630b-4861-b058-cf58834340f0
 2005-10-21 22:57:21 +00:00
umari 3d492f0865 Added electric field Berry-phase style inputs for CP 
P.U.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2342 c92efa57-630b-4861-b058-cf58834340f0
 2005-10-21 19:44:46 +00:00
sbraccia 7fcbb32dd0 CP: the reciprocal lattice vectors bg were in the wrong units (different from those 
used in PW for the same variable). C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2333 c92efa57-630b-4861-b058-cf58834340f0
 2005-10-21 15:42:30 +00:00
kkudin 9e74e9e881 Renamed input 'nodedir' to 'wfcdir' 
Fixed cases that do not know about 'wfcdir'
 Kostya


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2324 c92efa57-630b-4861-b058-cf58834340f0
 2005-10-20 20:35:52 +00:00
sbraccia ba4d2bef4b Several bug-fix and clean-up. 
NEB: removed unused variables; removed allocatable input arrays from input_parameters (to be
consistent with the rest of the input stuff) and replaced by static arrays.
XML: unit 99 used to read/write wfc's replaced by a call to iotk_free_unit.
constraints: the static array "fion" is passed as an array-section to constraint subroutines.
metadyn: fe_step must be defined as an array of "time-steps" (one for each deg-of-freedom).
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2322 c92efa57-630b-4861-b058-cf58834340f0
 2005-10-20 15:22:12 +00:00
kkudin 9ad446ea9e Added an input variable to PWSCF called 'nodedir' 
If absent, it defaults to 'outdir'
Whatever files opened in openfil.f90 will be opened in 'nodedir' (wfc, igk, ...)
Everything else is unaffected
The idea is to make it easier to store large *.wfc files on nodes while keeping
the other files in a central location
The patch is minimally intrusive and only replaces temporarily a variable
in openfil.f90 ( this is an ugly but "clean" hack for now )
Please test if it does what is claimed
 Kostya


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2305 c92efa57-630b-4861-b058-cf58834340f0
 2005-10-19 00:54:48 +00:00
sbraccia e8b936fd1b Fixed a bug spotted by Yonas Abraham in the autopilot (ions_nose_init is called every 
time the temperature is changed, but ions_nose_allocate must be called only once).
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2304 c92efa57-630b-4861-b058-cf58834340f0
 2005-10-18 21:49:50 +00:00
kkudin 0325c94899 Added variable to count the number of frozen Cartesian coordinates 
Kostya


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2296 c92efa57-630b-4861-b058-cf58834340f0
 2005-10-17 20:03:23 +00:00
sbraccia 832592f68f XML: binary files are now written as iotk files. PWscf now uses the routine 
to write the density plane by plane (the same used by CP).
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2294 c92efa57-630b-4861-b058-cf58834340f0
 2005-10-17 12:39:40 +00:00
sbraccia 14cacbea0c Small modifications in the metadynamics algorithm. Doc updated. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2291 c92efa57-630b-4861-b058-cf58834340f0
 2005-10-15 23:27:47 +00:00
silviu 6a6b682a0c Fixed a syntax error. S.Z. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2270 c92efa57-630b-4861-b058-cf58834340f0
 2005-10-06 20:27:16 +00:00
giannozz 62f04ec3bc Less alarmistic and more specific message printed 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2268 c92efa57-630b-4861-b058-cf58834340f0
 2005-10-06 18:17:40 +00:00
sbraccia bd245ca656 New damped-dynamics based on the quick-min: H^-1|f> is used instead of |f> and H^1 is 
updated with the BFGS algorithm. The performance is similar to the quasi-newton method,
but the algorithm is much simpler. Moreover it works also with constrained dynamics.
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2264 c92efa57-630b-4861-b058-cf58834340f0
 2005-10-06 13:32:45 +00:00
ballabio d1f46ac488 fixed problem with compilation rules [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2262 c92efa57-630b-4861-b058-cf58834340f0
 2005-10-06 09:44:04 +00:00
ballabio c0815d8459 fix for g95 [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2261 c92efa57-630b-4861-b058-cf58834340f0
 2005-10-06 09:32:58 +00:00
ballabio 670f4b64d5 now configure checks separately for serial and parallel compilers [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2258 c92efa57-630b-4861-b058-cf58834340f0
 2005-10-05 18:11:25 +00:00
cavazzon df5e388d3c - fixed a problem with the charge written in restart dir, since 
vofrho overwrites rhor, what was written in the restart was the
  potential and not the charge density.
- clean-up in input_parameters and INPUT_CP doc


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2248 c92efa57-630b-4861-b058-cf58834340f0
 2005-10-01 16:04:41 +00:00
sbraccia ed912ce5e4 old bfgs algorithm removed. C.S. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2236 c92efa57-630b-4861-b058-cf58834340f0
 2005-09-27 06:43:44 +00:00
cavazzon 89fc5481fc - CP docs revised 
- CP postprocessing ( cppp.x ) now properly read restart.xml and
  trajectory files to produce xcrysden files ( .xsf .axsf )


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2235 c92efa57-630b-4861-b058-cf58834340f0
 2005-09-26 15:56:23 +00:00
cavazzon da075dba31 - CP post processing updated to use iotk 
- small fix in randpos


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2219 c92efa57-630b-4861-b058-cf58834340f0
 2005-09-25 22:59:33 +00:00
giannozz 8fff84ec2f Version number updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2216 c92efa57-630b-4861-b058-cf58834340f0
 2005-09-24 10:07:13 +00:00
sbraccia fb1a49e5e2 Fixed some bugs in the definition of coordination numbers, IO formats, and metadynamics. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2213 c92efa57-630b-4861-b058-cf58834340f0
 2005-09-24 02:49:16 +00:00
sbraccia c81ff3deba Cleanup. C.S. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2212 c92efa57-630b-4861-b058-cf58834340f0
 2005-09-24 02:42:07 +00:00
cavazzon 2aa910dda7 - fix in stress calculation for non linear core correction 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2211 c92efa57-630b-4861-b058-cf58834340f0
 2005-09-23 12:50:54 +00:00
sbraccia ec9c80b2f2 Improved the output format and the restart procedure for meta-dynamics. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2204 c92efa57-630b-4861-b058-cf58834340f0
 2005-09-21 18:02:15 +00:00
sbraccia 63ff948a7d Constraints reorganised (the indexes have been modified). Doc updated. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2203 c92efa57-630b-4861-b058-cf58834340f0
 2005-09-21 16:36:10 +00:00
sbraccia e567949e11 GUI and documentation updated to reflect the new input. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2201 c92efa57-630b-4861-b058-cf58834340f0
 2005-09-20 20:54:31 +00:00
sbraccia 5e399e3a0b First experimental version of the Laio-Parrinello metadynamics. This implementation 
is compatible with both PWscf and CP. Examples and documentation will follow.
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2199 c92efa57-630b-4861-b058-cf58834340f0
 2005-09-20 15:17:18 +00:00
cavazzon 41c665b82b - Executable fpmd.x no more built, new calculation "fpmd" added, to 
execute cp.x with fpmd flavour
 - stress for LSD calculation fixed ( but more test required )


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2190 c92efa57-630b-4861-b058-cf58834340f0
 2005-09-18 23:49:24 +00:00
sbraccia 5bdf7a3ec8 Clean-up of the code for the calculation of free-energy barriers. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2189 c92efa57-630b-4861-b058-cf58834340f0
 2005-09-18 23:10:50 +00:00
sbraccia c959d3dda2 Extensive clean-up and reorganisation of the routines for the calculation 
of potential energy and free-energy barriers.
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2186 c92efa57-630b-4861-b058-cf58834340f0
 2005-09-17 02:35:57 +00:00
sbraccia 4e29b12a08 Fixed some errors in the BFGS relaxations that were mkaing the algorithm to 
fail for some nasty system.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2185 c92efa57-630b-4861-b058-cf58834340f0
 2005-09-17 02:14:39 +00:00
sbraccia 4bb69b1153 Bug fix in delete_if_present: only ionode has to remove the file. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2181 c92efa57-630b-4861-b058-cf58834340f0
 2005-09-15 15:14:58 +00:00
sbraccia 605a912480 NEB clean-up; fixed some bugs in the CP implementation. C.S. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2165 c92efa57-630b-4861-b058-cf58834340f0
 2005-09-11 00:50:13 +00:00
umari babef31e95 removed re-definition of eht in subroutine print_energy 
it caused the appearance of 'electrostati energy = 0.00'
in output file

P. U.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2164 c92efa57-630b-4861-b058-cf58834340f0
 2005-09-09 21:37:14 +00:00
cavazzon f042695867 - added input parameter "refg" in the control namelist to set the 
accurancy of the pseudopotential table for CP/FPMD (default values = 0.05Ryd)
  mmx now is calculated depending on refg and ecutrho


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2155 c92efa57-630b-4861-b058-cf58834340f0
 2005-09-06 09:27:34 +00:00
sbraccia eba53b94ee Fixed some problems with the xml restart. Added some other variables to the 
xml file. C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2154 c92efa57-630b-4861-b058-cf58834340f0
 2005-09-06 00:52:01 +00:00
umari 78fffae15a Just changed 
<      USE kinds, ONLY :  DP
---
>      USE kinds, ONLY :  DP, DP
in order to compile on alpha

P.U.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2152 c92efa57-630b-4861-b058-cf58834340f0
 2005-09-02 16:37:46 +00:00
umari ae92bb8efd Just changed the order in which variables are 
defined, in order to compile on alpha
P. U.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2151 c92efa57-630b-4861-b058-cf58834340f0
 2005-09-02 16:36:25 +00:00
sbraccia 3f4d0ff92b Some cleanup of the xml punch file: now the pseudopotential is properly 
written and read. Added some consistency checks. Postprocessing programs
not yet working (at least not all of them).
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2144 c92efa57-630b-4861-b058-cf58834340f0
 2005-08-30 21:10:04 +00:00
giannozz 1e42e05f69 error (..., -1) => infomsg 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2142 c92efa57-630b-4861-b058-cf58834340f0
 2005-08-30 16:27:58 +00:00
umari 91c95ab129 added dependencies 
P.U.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2140 c92efa57-630b-4861-b058-cf58834340f0
 2005-08-30 14:12:39 +00:00
sbraccia e0e17e962b More merge between xml routines used by cp/fpmd and pwscf. Many fixes in the 
pwscf set of drivers that read the xml punch file.
Now the postprocessing codes that use the read_file routine to read the punch
file should work (please check).
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2138 c92efa57-630b-4861-b058-cf58834340f0
 2005-08-29 20:29:22 +00:00
giannozz f533b052d5 dbl => DP (defined as previously dbl was) 
syntax for declarations: real(DP), without "kind="


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2135 c92efa57-630b-4861-b058-cf58834340f0
 2005-08-28 14:09:42 +00:00
giannozz bf4bfe222f General cleanup of intrinsic functions: 
conversion to real    => DBLE
(including real part of a complex number)
conversion to complex => CMPLX
complex conjugate     => CONJG
imaginary part        => AIMAG

All functions are uppercase.
CMPLX is preprocessed by f_defs.h and performs an explicit cast:
#define CMPLX(a,b)  cmplx(a,b,kind=DP)
This implies that 1) f_defs.h must be included whenever a CMPLX is present,
2) CMPLX should stay in a single line, 3) DP must be defined.

All occurrences of real, float, dreal, dfloat, dconjg, dimag, dcmplx
removed - please do not reintroduce any of them.
Tested only with ifc7 and g95 - beware unintended side effects

Maybe not the best solution (explicit casts everywhere would be better)
but it can be easily changed with a script if the need arises.
The following code might be used to test for possible trouble:

program test_intrinsic

  implicit none
  integer, parameter :: dp = selected_real_kind(14,200)
  real (kind=dp) :: a = 0.123456789012345_dp
  real (kind=dp) :: b = 0.987654321098765_dp
  complex (kind=dp) :: c = ( 0.123456789012345_dp, 0.987654321098765_dp)

  print *, '      A = ', a
  print *, ' DBLE(A)= ', DBLE(a)
  print *, '      C = ', c
  print *, 'CONJG(C)= ', CONJG(c)
  print *, 'DBLE(c),AIMAG(C)  = ', DBLE(c), AIMAG(c)
  print *, 'CMPLX(A,B,kind=dp)= ', CMPLX( a, b, kind=dp)

end program test_intrinsic

Note that CMPLX and REAL without a cast yield single precision numbers on
ifc7 and g95 !!!


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2133 c92efa57-630b-4861-b058-cf58834340f0
 2005-08-26 17:44:42 +00:00
cavazzon 08a4556d85 - added a subroutine to write the charge density in XML plane by plane 
- minor fixes to PW/pw_restart
- Added the possibility to restart using CP from a PW run (at gamma),
  working but still sperimental.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2131 c92efa57-630b-4861-b058-cf58834340f0
 2005-08-26 09:28:33 +00:00
cavazzon 5d41c109c5 - autopilot.f90 wasn't compiling on IBM AIX machines 
- compiler complains for espression like: logical_var == .FALSE.
  this is not standard f90, use: .NOT. logical_var
  instead
- subroutine "flush" is not a standard intrinsic f90 sub.
  use our "flush_unit" wrapper


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2129 c92efa57-630b-4861-b058-cf58834340f0
 2005-08-25 13:01:04 +00:00
targacept 9f487bd7ad Adding Autopilot Feature Suite 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2122 c92efa57-630b-4861-b058-cf58834340f0
 2005-08-24 14:23:09 +00:00
sbraccia dcc1e4ce7e Some buf fix for the implementation of NEB in the CP code. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2121 c92efa57-630b-4861-b058-cf58834340f0
 2005-08-24 13:17:28 +00:00
sbraccia afee3d881c Cleanup. C.S. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2120 c92efa57-630b-4861-b058-cf58834340f0
 2005-08-23 18:47:26 +00:00
sbraccia 39aa8f58be Dynamics with wannier functions: variables wf_dt and wfdt unified. Added a check on 
the input value of calwf.
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2119 c92efa57-630b-4861-b058-cf58834340f0
 2005-08-23 18:42:25 +00:00
targacept e12d923f00 Adjusting Makefile to include ions_nose.o 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2117 c92efa57-630b-4861-b058-cf58834340f0
 2005-08-23 17:46:51 +00:00
cavazzon 316d4fcd59 - bug fix, wrong array dimension in CP with odd number of bands 
pointed out by C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2115 c92efa57-630b-4861-b058-cf58834340f0
 2005-08-23 13:19:14 +00:00
targacept c1f9da038e Moving back to Modules directory prior to submission of Autopilot Suite 
Here are former logs from CPV.
1.7 ballabio 2005-8-17
moved & in continued line to 6th position, ifort9 wants it [Gerardo]

1.6 kkudin 2005-07-29
Rescaled the target kinetic energy by ndega/(3*nat) for massive Nose chains,
added a way to turn off the common thermostat on top of the massive Nose
Kostya

1.5 kkudin 2005-07-29
For more than 1 Nose (chain) thermostat per system added a common thermostat
on top of all the other ones
 Kostya

1.4 sbraccia 2005-07-18
Greneral cleanup. NEB works again also with the CP code.
C.S

1.3 kkudin 2005-07-05
by Kostya
This patch adds "massive" Nose-Hoover chains for ions (i.e. each ion
can have a separate NH chain attached to it)
Some fixes are still needed in different places:
-the information on the number of NH chains [nhpdim] needs to be
saved and read from the restart file (not done now)
-the NH velocities also need to be all saved [nhpdim*nhpcl]
-an input option needs to be added to zero out the NH velocities during
a restart in order to permit "on the fly" thermostat changes
-deallocation of the module variables gives glibc error with IFC 8.0 & 8.1 in
cpr.f90

1.2 ballabio 2005-05-18
more end subroutine --> end subroutine name [Gerardo]

1.1 sbraccia 2005-05-16
ions_base splitted in three different files: ions_base.f90 (still in Modules), ions_positions.f90 and ions_nose (in CPV).
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2114 c92efa57-630b-4861-b058-cf58834340f0
 2005-08-22 20:13:57 +00:00
cavazzon 260828432d - FPMD: pseudopotential variable wsg, wnl, fnl substituted with 
dion, beta, bec everyware.
- subroutines formfn, compute_beta, nlsm1, nlsm2, ecc ... now are common
  between FPMD and CPV, a lot of clean ups!
- Changes in stdout: relevant physical quantities ( positions velocities an cell )
  are now printed with the seme format of the corresponding input card,
  like in PW, as was suggested by SdG.
- exemple23 updated to reflect the new input namelist "wannier"
- Subroutine init_run now is used in FPMD too.
- WARNING in the stress computed with CP, for a pseudo with core-corrections,
  a contribution is missing! Not yet fixed, I need to talk with PG for the
  box staff.
- WARNING the examples reference are not updated, I'm on the IBM sp, and
  I prefer to update them from a linux machine.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2110 c92efa57-630b-4861-b058-cf58834340f0
 2005-08-22 14:14:13 +00:00
sbraccia c36cdb3385 NEB cleanup. Fixed a bug in the identification of frozen images 
(relevant only for use_freezing=.TRUE.). C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2109 c92efa57-630b-4861-b058-cf58834340f0
 2005-08-22 13:50:03 +00:00
ballabio a37cc545b2 moved & in continued line to 6th position, ifort9 wants it [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2105 c92efa57-630b-4861-b058-cf58834340f0
 2005-08-17 12:59:12 +00:00
umari adcdcdc601 added support for electric field 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2099 c92efa57-630b-4861-b058-cf58834340f0
 2005-08-16 12:56:49 +00:00
degironc 5eeb9dc16d Optimized Effective Potential implemented in the atomic code 
currently :
 - ONLY for all-electron calculations
 - ONLY for non-relativistic case
 - determination of the exchange potential in the tail region tends
   to be ill defined ... rmax not too large are tipically needed

 sdg


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2097 c92efa57-630b-4861-b058-cf58834340f0
 2005-08-12 14:37:55 +00:00
degironc ac7906dc29 - makefile update after yesterday changes 
- variable "ishybrid" added to Modules/funct.f90 to manage hybrid functionals
- duplicated subroutines in upftools/nclib.f90 removed


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2095 c92efa57-630b-4861-b058-cf58834340f0
 2005-08-09 07:34:23 +00:00
degironc eafe340169 special module Modules/metagga.f90 removed. 
The "ismeta" variable has been included in Modules/functionals
and calls to which_dft has been simplified.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2094 c92efa57-630b-4861-b058-cf58834340f0
 2005-08-08 15:55:06 +00:00
giannozz f380d259a0 Default value for max_second increased to 1d7, i.e. 115 days 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2061 c92efa57-630b-4861-b058-cf58834340f0
 2005-07-29 16:33:08 +00:00
cavazzon c4101a5e7e - CP/FPMD clean-ups 
- CP: NEB is working again! (at least on the case of the example17)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2056 c92efa57-630b-4861-b058-cf58834340f0
 2005-07-28 16:30:19 +00:00
cavazzon 59b4f60f8b - FPMD/CP variable "nbnd" and "nelec" are computed automatically if 
not specified in the input, like in PW
- FPMD/CP directory for restart file now could be specified with
  the input parameter "scradir" in the control namelist
- FPMD: NEB is working again!


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2051 c92efa57-630b-4861-b058-cf58834340f0
 2005-07-27 16:09:03 +00:00
sbraccia ba2edda164 Cleanup of unused variables. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2033 c92efa57-630b-4861-b058-cf58834340f0
 2005-07-18 02:56:45 +00:00
sbraccia 0230fb8de4 Fixed a severe bug in the NEB restart procedure. The broyden optimiser has been made 
simpler (the previous version did't work well). C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2031 c92efa57-630b-4861-b058-cf58834340f0
 2005-07-16 15:15:33 +00:00
sbraccia 5088fea7c2 The flag that identifies meta-gga XC is now TPSS (to avoid conflicts 
with other possible implementations of meta-gga).
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2023 c92efa57-630b-4861-b058-cf58834340f0
 2005-07-14 20:01:29 +00:00
sbraccia 65c98fa35b Fixed a bug in NEB that appeared after removing PBCs. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2022 c92efa57-630b-4861-b058-cf58834340f0
 2005-07-14 18:12:22 +00:00
sbraccia 8a891a1f43 Added a check that prevents pwscf to run with a metagga pseudopotential. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2021 c92efa57-630b-4861-b058-cf58834340f0
 2005-07-13 19:35:50 +00:00
sbraccia cce74f74c8 Fixed the a bug in the metagga. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2020 c92efa57-630b-4861-b058-cf58834340f0
 2005-07-13 19:03:32 +00:00
sbraccia ab9fcd0dd3 META-GGA implemented (by Xiaofei Wang) in the CP code for norm-conserving pseudopotentials only. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2019 c92efa57-630b-4861-b058-cf58834340f0
 2005-07-13 18:22:42 +00:00
sbraccia d6742230b2 Added a routine that initialise the cp code (previously done in cpr). This routine is called by 
cpr_loop. This has required some variables previously local to cpr to be moved into modules.
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2016 c92efa57-630b-4861-b058-cf58834340f0
 2005-07-12 20:08:01 +00:00
sbraccia 8b5e3af0de Removed unnecessary supercell file. NEB does not use pbc. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2013 c92efa57-630b-4861-b058-cf58834340f0
 2005-07-11 11:10:11 +00:00
sbraccia 40304e2015 stop_pw renamed stop_run to be consistent with the similar rutine for cp. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2012 c92efa57-630b-4861-b058-cf58834340f0
 2005-07-10 23:48:37 +00:00
cavazzon 9f7df9ee08 - some changes in restart file to add tags of NEWPUNCH 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2010 c92efa57-630b-4861-b058-cf58834340f0
 2005-07-10 19:58:06 +00:00
dalcorso a61ca07d6c occupations='from_input' in the noncollinear case. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2008 c92efa57-630b-4861-b058-cf58834340f0
 2005-07-08 16:29:15 +00:00
sbraccia 054ff73d71 Fixed another error in the implementation of SHAKE: masses in hartree are twice the masses in rydberges. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2001 c92efa57-630b-4861-b058-cf58834340f0
 2005-07-07 19:54:04 +00:00
sbraccia 30d3c85c89 Fixed an error in the Verlet dynamics recently implemented for pwscf. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1999 c92efa57-630b-4861-b058-cf58834340f0
 2005-07-05 22:18:43 +00:00
kkudin 930619e2b2 by Kostya 
This patch adds "massive" Nose-Hoover chains for ions (i.e. each ion
can have a separate NH chain attached to it)
Some fixes are still needed in different places:
-the information on the number of NH chains [nhpdim] needs to be
saved and read from the restart file (not done now)
-the NH velocities also need to be all saved [nhpdim*nhpcl]
-an input option needs to be added to zero out the NH velocities during
a restart in order to permit "on the fly" thermostat changes
-deallocation of the module variables gives glibc error with IFC 8.0 & 8.1 in
cpr.f90


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1998 c92efa57-630b-4861-b058-cf58834340f0
 2005-07-05 21:02:48 +00:00
degironc 4fc2b86181 some bugs in EXX corrected 
SdG


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1996 c92efa57-630b-4861-b058-cf58834340f0
 2005-07-04 10:57:49 +00:00
cavazzon b5fa8ee14b - cell_base, added support for cell input units, ex: CELL_PARAMETERS (angstrom) 
- core charge, same module between CPV and FPMD
- Makefile: added dependency between "mods" and "libiotk"
- Makefile: fix for dependencies in PH and Gamma when __NEWPUNCH is defined


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1995 c92efa57-630b-4861-b058-cf58834340f0
 2005-07-04 10:34:44 +00:00
sbraccia d9a5a517ce More merging of cp_restart and pw_restart. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1994 c92efa57-630b-4861-b058-cf58834340f0
 2005-07-03 23:56:52 +00:00
sbraccia d2c3cd0f93 Added a common module that contains (some of) the subroutines used to write the various 
sections of the XML restart/punch file.
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1992 c92efa57-630b-4861-b058-cf58834340f0
 2005-07-02 02:52:38 +00:00
sbraccia eaa2293534 Added a card for plotting wannier functions (and related stuff). 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1991 c92efa57-630b-4861-b058-cf58834340f0
 2005-07-01 20:39:45 +00:00
sbraccia 2d5fa8a23e Added a namelist for cp-dynamics with wannier functions (and related stuff). 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1990 c92efa57-630b-4861-b058-cf58834340f0
 2005-07-01 14:26:10 +00:00
sbraccia d29702d85a Constrained dynamics made compatible with fixed ions (if_pos). 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1984 c92efa57-630b-4861-b058-cf58834340f0
 2005-06-29 21:22:27 +00:00
sbraccia 051e0659ce Minor modificaions. C.S. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1980 c92efa57-630b-4861-b058-cf58834340f0
 2005-06-27 20:24:24 +00:00
sbraccia 504a2945a1 Fixed some bugs in the implementation of SHAKE. MD in PWscf is performed with standard Verlet 
algorithm to have a single implementation of SHAKE (velocity Verlet uses RATTLE).
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1979 c92efa57-630b-4861-b058-cf58834340f0
 2005-06-27 20:21:19 +00:00
degironc 03592615e1 more EXX experimental stuff 
stefano


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1978 c92efa57-630b-4861-b058-cf58834340f0
 2005-06-27 13:11:33 +00:00
cavazzon 47fe06b7ba - output format changed to avoid *** 
- more informative error message


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1970 c92efa57-630b-4861-b058-cf58834340f0
 2005-06-22 08:21:22 +00:00
kkudin 62404499fd Added ind_bck array to be used with the CP code. The main purpose is to 
be able to print atoms in the input order with atomic labels (and not
sorted). Subroutine print_pos_in needs to be uncommented in cpr.f90, for
now it is not activated in order to double check possible compatibility
issues with other codes. When activated, the file *.pos will have positions
in angstroms readable by any XYZ reader.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1967 c92efa57-630b-4861-b058-cf58834340f0
 2005-06-21 22:37:33 +00:00
sbraccia 9b92ed9058 Fixed an error in the way the restart file was read. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1959 c92efa57-630b-4861-b058-cf58834340f0
 2005-06-14 15:07:36 +00:00
sbraccia 249168882f Fixed some bugs in the code for the computation of free energy barriers. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1958 c92efa57-630b-4861-b058-cf58834340f0
 2005-06-13 16:36:29 +00:00
cavazzon e1097e16e2 - in CP/FPMD added the possibility to specify input with 
command line parameter -input like in PW
- restart file layout modified


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1945 c92efa57-630b-4861-b058-cf58834340f0
 2005-06-08 21:30:34 +00:00
sbraccia da7248cb29 Added missing module. Sorry ... 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1939 c92efa57-630b-4861-b058-cf58834340f0
 2005-06-07 14:15:05 +00:00
giannozz 62f3c20514 Several bugs in third-order derivatives fixed (courtesy of Nicolas 
Mounet and MIchele Lazzeri)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1938 c92efa57-630b-4861-b058-cf58834340f0
 2005-06-07 14:09:45 +00:00
sbraccia cb6c7438d1 Added new methods and variables for the calculation of potential-energy and free-energy barriers 
using neb or smd in a coarse-grained space (as in metadynamics). Still under development.
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1933 c92efa57-630b-4861-b058-cf58834340f0
 2005-06-06 17:53:32 +00:00
cavazzon 856d5ced1f - fpmd2upf made more user friendly 
- sph_bes, check on small G changed to avoid
  problems with log. atomic grid , that are dense near 0


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1921 c92efa57-630b-4861-b058-cf58834340f0
 2005-05-27 13:49:19 +00:00
sbraccia 65922c19c0 Added variables for dynamics in the coarse-grained phase-space (metadynamics) 
defined by the constraints that can be set with the appropriate card.
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1918 c92efa57-630b-4861-b058-cf58834340f0
 2005-05-26 22:42:05 +00:00
giannozz 4b0812d5cb File version number updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1907 c92efa57-630b-4861-b058-cf58834340f0
 2005-05-25 12:45:04 +00:00
giannozz f76dc19689 Check on automatic k-point grid added 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1906 c92efa57-630b-4861-b058-cf58834340f0
 2005-05-25 12:39:51 +00:00
sbraccia 9ee776b63e Fixed a bug in the use of mass-weighted coordinates. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1888 c92efa57-630b-4861-b058-cf58834340f0
 2005-05-20 14:23:49 +00:00
cavazzon d3aabc5972 - pseudopotential base modules uspp_param and uspp now used 
also in FPMD, for norm-conserving pseudo (like in CP)
- Few clean-ups in pseudopotential parameters initialization


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1880 c92efa57-630b-4861-b058-cf58834340f0
 2005-05-18 21:01:05 +00:00
silviu ff0b81c104 a stupid comma was missing. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1879 c92efa57-630b-4861-b058-cf58834340f0
 2005-05-18 20:44:10 +00:00
silviu 63e014620f Correcting the file names variables for frozen-phonon CP. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1878 c92efa57-630b-4861-b058-cf58834340f0
 2005-05-18 20:32:41 +00:00
silviu f05487023e Reserving i/o unit numbers for the CP frozen-phonon vibrational code. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1877 c92efa57-630b-4861-b058-cf58834340f0
 2005-05-18 20:26:06 +00:00
ballabio d214f05b60 last end subroutine --> end subroutine name [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1874 c92efa57-630b-4861-b058-cf58834340f0
 2005-05-18 14:02:51 +00:00
ballabio 74467026df more end subroutine --> end subroutine name [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1873 c92efa57-630b-4861-b058-cf58834340f0
 2005-05-18 09:38:45 +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
sbraccia b22b9cdedf oops... 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1867 c92efa57-630b-4861-b058-cf58834340f0
 2005-05-16 23:57:02 +00:00
sbraccia 06a69cb956 constraints_module: for constraints on planar angles the target (optional) is the angle (in degrees). 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1866 c92efa57-630b-4861-b058-cf58834340f0
 2005-05-16 23:55:37 +00:00
sbraccia 7e7dd4b365 Fixed some bugs in the implementation of velocities from input. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1864 c92efa57-630b-4861-b058-cf58834340f0
 2005-05-16 19:00:07 +00:00
sbraccia 8949481005 ions_base splitted in three different files: ions_base.f90 (still in Modules), ions_positions.f90 and ions_nose (in CPV). 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1863 c92efa57-630b-4861-b058-cf58834340f0
 2005-05-16 15:56:07 +00:00
sbraccia d9e1907555 ion_velocities from input implemented for cp code. C.S. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1861 c92efa57-630b-4861-b058-cf58834340f0
 2005-05-15 17:09:31 +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
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 86336374f8 Fixed a small bug in the constrints on planar angles. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1850 c92efa57-630b-4861-b058-cf58834340f0
 2005-05-08 18:24:31 +00:00
sbraccia 66ebd12595 oops: some other bug fixed in the constraints_module. C.S. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1849 c92efa57-630b-4861-b058-cf58834340f0
 2005-05-04 19:16:51 +00:00
sbraccia 985a4ee612 Fixed some bugs for the constraint on fixed coordination. Doc updated. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1847 c92efa57-630b-4861-b058-cf58834340f0
 2005-05-04 14:12:06 +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 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 985d9ad123 Doc updated. C.S. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1838 c92efa57-630b-4861-b058-cf58834340f0
 2005-04-28 23:44:39 +00:00