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703 Commits

Author SHA1 Message Date
cavazzon 2bebd0198c - Box grid data layout descriptor used in fft high level driver 
- fix in smdinit for Box grid descriptor


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2849 c92efa57-630b-4861-b058-cf58834340f0
 2006-02-23 22:10:40 +00:00
kkudin ca86586c59 Moved the calculation of current time to the proper place 
Otherwise the printed time was (nstep-1)*fact, and not nstep*fact
 Kostya


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2846 c92efa57-630b-4861-b058-cf58834340f0
 2006-02-23 01:41:35 +00:00
giannozz 38007b9f62 Support for FFT v.3 added (for good this time) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2845 c92efa57-630b-4861-b058-cf58834340f0
 2006-02-22 17:38:10 +00:00
giannozz a58954ea14 Added __USE_3D_FFT option for testing purposes. In serial execution, it 
does not use 'sticks' in the fft for wavefunctions; in parallel execution,
it uses the 3d serial fft (valid for one processor per pool only!)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2843 c92efa57-630b-4861-b058-cf58834340f0
 2006-02-21 16:15:32 +00:00
cavazzon 0cbd417269 - charge density is now read and written in CP/FPMD trough xml subroutine 
- CP/FPMD post processing updated, charge and states written in xsf/grd format
- CP rhoofr moved to file chargedensity.f90
- merged from_scratch subroutine


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2839 c92efa57-630b-4861-b058-cf58834340f0
 2006-02-19 23:29:28 +00:00
cavazzon ce6a4f3316 - fft scatter (alltoallv), transpose (alltoall), itranspose (isend/irecv) 
made interchangeable (see Module/fft_base and CPV/fftdrv for more detail)
- obsolete files removed


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2832 c92efa57-630b-4861-b058-cf58834340f0
 2006-02-16 22:39:29 +00:00
giannozz 1a73aa100e NEC FFT replaced by the one in fft_scalar 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2823 c92efa57-630b-4861-b058-cf58834340f0
 2006-02-15 17:11:37 +00:00
giannozz 56753779a7 Compilation problem with fftw 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2808 c92efa57-630b-4861-b058-cf58834340f0
 2006-02-14 14:13:59 +00:00
cavazzon f360a61a52 - fft drivers reorganization, elimination of redundant subroutines 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2807 c92efa57-630b-4861-b058-cf58834340f0
 2006-02-14 10:23:58 +00:00
cavazzon 7f20c51ca9 - various clean-ups 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2791 c92efa57-630b-4861-b058-cf58834340f0
 2006-02-08 18:17:58 +00:00
cavazzon 0b6de7a082 - call to diagonalize 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2777 c92efa57-630b-4861-b058-cf58834340f0
 2006-02-07 13:49:06 +00:00
cavazzon 79df35d971 - cdiagonalize updated to work with arrays with a leading 
dimension different from "n"
- copy of h and v in cdiagh eliminated
- some other clean ups


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2771 c92efa57-630b-4861-b058-cf58834340f0
 2006-02-05 17:25:03 +00:00
cavazzon da4450417d - module random_numbers moved from flib to Modules to avoid 
circular dependency. All general purpouse modules should go in
  directory Modules!


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2769 c92efa57-630b-4861-b058-cf58834340f0
 2006-02-04 14:06:28 +00:00
giannozz b592654d67 Please no DOS end-of-lines and no comments in Italian !!! 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2762 c92efa57-630b-4861-b058-cf58834340f0
 2006-02-03 16:57:03 +00:00
sbraccia 06776e5fb9 Fixed some bugs affecting meta-dynamics. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2759 c92efa57-630b-4861-b058-cf58834340f0
 2006-02-03 04:12:18 +00:00
umari ec9753002e Added second Berry's phase el. field 
some improvements in inner_loop
P.U.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2755 c92efa57-630b-4861-b058-cf58834340f0
 2006-02-01 18:01:04 +00:00
giannozz 8eda231bbb - Variable cell: use Cesar Da Silva's version of the damping algorithm 
(he claims it is more tested); documentation updated (sort of)
- routines find_free_unit, delete_if_present, moved from 'parser'
  to 'io_files' (it is a more natural place)
- routines int_to_char moved from 'parser' to flib/ (it is quite
  unrelated with the rest of the module)
- routine trimcheck moved from flib/ to 'io_files' (more natural place)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2753 c92efa57-630b-4861-b058-cf58834340f0
 2006-02-01 17:56:16 +00:00
giannozz 584b169835 oops...call to write_bz needed to be updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2752 c92efa57-630b-4861-b058-cf58834340f0
 2006-02-01 07:56:53 +00:00
cavazzon 3c8bbee2b2 *** empty log message *** 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2743 c92efa57-630b-4861-b058-cf58834340f0
 2006-01-29 16:43:06 +00:00
sbraccia 07fe6e0fa4 New denomination of constraint types (now an identification string is used instead of 
an index). Removed the two cases constrained_verlet and constrained_damp: a constrained
dynamics is automatically done if the CONSTRAINTS card is present. Added a keyword to
monitor the value of the constraints during the simulation. In this case the constraints are
not imposed.
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2740 c92efa57-630b-4861-b058-cf58834340f0
 2006-01-28 22:35:48 +00:00
sbraccia a5eeeee8c5 All functions used to generate random number collected in a single module. Added two routines 
random numbers from a normal distribution.
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2725 c92efa57-630b-4861-b058-cf58834340f0
 2006-01-25 04:24:49 +00:00
giannozz fe1fe465c7 Misc cleanud and removal of old/obsolete/mysterious preprocessing 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2721 c92efa57-630b-4861-b058-cf58834340f0
 2006-01-24 15:54:22 +00:00
cavazzon 0b8cdf4209 - bug fix, reading and writing wavefunctions when SIC is used 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2720 c92efa57-630b-4861-b058-cf58834340f0
 2006-01-23 14:13:55 +00:00
sbraccia 5056a0fd5a Fixed some bugs introduced in the metadynamics by the recent modifications. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2708 c92efa57-630b-4861-b058-cf58834340f0
 2006-01-17 16:52:56 +00:00
giannozz 98c63ca797 - Miscellaneous fixes of compilation errors left after last changes 
- support for cray-xt3 (courtesy of Axel Kohlmeyer)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2707 c92efa57-630b-4861-b058-cf58834340f0
 2006-01-15 20:18:53 +00:00
sbraccia 96129c3fe7 Metadynamics cleanup. C.S. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2704 c92efa57-630b-4861-b058-cf58834340f0
 2006-01-13 17:27:11 +00:00
giannozz ec9478d16c Module "qrl" no longer needed, removed 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2698 c92efa57-630b-4861-b058-cf58834340f0
 2006-01-13 13:53:35 +00:00
giannozz 9d4b0c3387 Do not allocate large arrays that are not used with fixed cell 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2697 c92efa57-630b-4861-b058-cf58834340f0
 2006-01-12 21:03:17 +00:00
cavazzon 1a6b00bbb6 - FPMD/CP ortho subroutines merged as much as possible. 
- Many ortho auxiliary functions (tauset, rhoset, sigset, calphi, updatc)
  are now in common between FPMD/CP, and moved to module ortho_base.f90
- In FPMD, three index vectors, related to real space like charge and potential
  have been substituted with single index vector like in CP, for compatibility
  and efficiency.
- Bug fix in pwtools/matdyn.f90 a logical variable was used in place of a
  character variable


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2694 c92efa57-630b-4861-b058-cf58834340f0
 2006-01-10 14:04:13 +00:00
giannozz e0a17780ba The qrl functions, i.e. Q_ij(r) split into l-components, are now fit to 
the "conventional" Vanderbilt (qfunc+qfcoef) form if this is not available.
This removes a major difference between CP and PW in the treatment of USPP.
Only the 1.0.0 Vanderbilt format written by some obsolete version of the
Vanderbilt code should be affected, but beware unintended side effects!!!


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2693 c92efa57-630b-4861-b058-cf58834340f0
 2006-01-10 11:20:56 +00:00
silviu 58382b701e bug fixed in orthogonalize_rrho. [silviu] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2684 c92efa57-630b-4861-b058-cf58834340f0
 2006-01-04 08:30:18 +00:00
sbraccia e8d138642f Cleanup. Some of the modifications suggested by G.Bussi implemented. C.S. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2683 c92efa57-630b-4861-b058-cf58834340f0
 2006-01-04 01:31:41 +00:00
silviu 8d7ea2691d Input to cp was updated to include variable tot_magnetization, as an 
alternative way of specifying the spin state. [silviu]


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2672 c92efa57-630b-4861-b058-cf58834340f0
 2005-12-31 23:41:08 +00:00
umari c3c075a219 New scheme for 
US+conjugate gradient: better preconditioning
ensemble dft : better algorithm

new file inner_loop.f90

P.U.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2670 c92efa57-630b-4861-b058-cf58834340f0
 2005-12-29 17:23:17 +00:00
silviu 52530e921c removing subroutine poles from cplib. [silviu] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2666 c92efa57-630b-4861-b058-cf58834340f0
 2005-12-29 08:39:51 +00:00
cavazzon 6033454162 - fixed a bug in smcp: setup of variable fccc. example26 is now 
working again
- calls to very old "rs" eispack driver replaced by calls do
  "dspev" lapack driver
- subroutines sigset, rhoset, tauset moved from cplib.f90 to
  ortho_base.f90, now they are used in fpmd subroutines too


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2625 c92efa57-630b-4861-b058-cf58834340f0
 2005-12-20 23:54:54 +00:00
sbraccia bada3d414a Other fixes related to the XML restart file. C.S. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2604 c92efa57-630b-4861-b058-cf58834340f0
 2005-12-17 21:21:19 +00:00
sbraccia 2ad9db50c5 Stop by user request (prefix.EXIT) was not working for CP. Fixed and reorganised. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2602 c92efa57-630b-4861-b058-cf58834340f0
 2005-12-17 17:40:37 +00:00
giannozz 17638b6e24 Bug fix: CP yielded bad results with RRKJ3 US PP in old format 
Same PP in UPF format were not affected - spotted by Matteo C.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2600 c92efa57-630b-4861-b058-cf58834340f0
 2005-12-16 19:56:08 +00:00
giannozz b40aa35fb8 CP stops instead of crashing if a pseudopotential file is not found; 
the type of PP format is reported in a slightly less obscure way


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2596 c92efa57-630b-4861-b058-cf58834340f0
 2005-12-15 22:40:35 +00:00
sbraccia 993a67204a Some other bugs in the XML data-file fixed. C.S. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2587 c92efa57-630b-4861-b058-cf58834340f0
 2005-12-13 21:58:44 +00:00
sbraccia 27b407c2a3 Various fixes to the xml data-file (thanks to A.Ferretti). 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2583 c92efa57-630b-4861-b058-cf58834340f0
 2005-12-13 14:45:35 +00:00
cavazzon 553fd0d710 - bug fix: vc-relax and ibrav=0+celldm(1)+CELL_PARAMETERS 
- logic behind variable fccc and ccc cleaned up and shared
  between fpmd and cp subroutines
- rhoset, sigset, tauset cleaned-up and prepared for the
  merging of the ortho subs.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2581 c92efa57-630b-4861-b058-cf58834340f0
 2005-12-13 11:50:36 +00:00
silviu 69a8cb0fa5 Added input variable to namelist SYSTEM: multiplicity. It is redundent in 
principle since the same information can be specified with nelup and neldw.
However in systems containing many atoms of various kinds it can help reduce
human errors. If unspecified, this parameter is ignored. [silviu]


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2578 c92efa57-630b-4861-b058-cf58834340f0
 2005-12-12 08:03:28 +00:00
silviu aba8a4d2da Added an input variable to SYSTEM namelist: tot_charge. The same information 
could also be specified with a proper choise of nelec. The later option however
is more sensitive to human errors, especially when working on large systems
containing diverse elements (or when working in the middle of the night...) [silviu]


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2577 c92efa57-630b-4861-b058-cf58834340f0
 2005-12-12 00:17:09 +00:00
cavazzon b0a174982d - bug fix: Lapack DSPEV was used even when ESSL were used 
- Same gram subroutine both for CP and FPMD subroutines
- simpson_fpmd everywhere substituted with simpson_cp90


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2572 c92efa57-630b-4861-b058-cf58834340f0
 2005-12-09 11:13:40 +00:00
giannozz 1cb5b95829 No reason to allocate large arrays for variable-cell dynamics 
if it is not performed - beware: this will lead to core dumps
if those arrays are used when unnecessary


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2571 c92efa57-630b-4861-b058-cf58834340f0
 2005-12-09 09:07:17 +00:00
sbraccia 2c472f1a67 Fixed some bugs in the restarting procedure of meta-dynamics. C.S. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2570 c92efa57-630b-4861-b058-cf58834340f0
 2005-12-09 03:50:04 +00:00
umari 4984105ba9 Added support for nspin==2 in CG/+eDFT and berry's phase electric field 
Fixed MKL support in eDFT

P.U.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2569 c92efa57-630b-4861-b058-cf58834340f0
 2005-12-08 21:56:20 +00:00
sbraccia d924777f3c Small modifications. C.S. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2567 c92efa57-630b-4861-b058-cf58834340f0
 2005-12-07 17:17:54 +00:00
sbraccia 61c7c9693e Fixed some bugs in the parallel I/O of meta-dynamics. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2566 c92efa57-630b-4861-b058-cf58834340f0
 2005-12-07 17:16:54 +00:00
sbraccia bd5151b0a9 Extensive clean-up and reorganisation of meta-dynamics. The algorithm 
implemented is the one described in PRL 92, 17061 (2004) and, at present, only
works at zero temperature.
The restart files are now written in xml format and are saved ina sub-directory
of the main "save" directory.
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2562 c92efa57-630b-4861-b058-cf58834340f0
 2005-12-07 04:22:30 +00:00
giannozz 5d3ce97a46 Updated for NEC-sx6 (Guido) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2560 c92efa57-630b-4861-b058-cf58834340f0
 2005-12-06 17:30:54 +00:00
cavazzon 721359a455 - some updates about SIC for fpmd calculations 
contributed by F.Baletto


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2559 c92efa57-630b-4861-b058-cf58834340f0
 2005-12-06 14:55:23 +00:00
giannozz 26891b32ea Undefined variables were present - would have never compiled 
Should we keep this ancient cray stuff or remove it altogether???


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2556 c92efa57-630b-4861-b058-cf58834340f0
 2005-12-06 09:05:31 +00:00
sbraccia 217bc1ac93 Small fix in the output format. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2538 c92efa57-630b-4861-b058-cf58834340f0
 2005-12-01 23:48:16 +00:00
giannozz aed2eca96f Cleanup of the Ultrasoft PP: variable "cmesh", used only for PP in the 
archaic USPP format with Herman-Skilman grid, removed. The integration
is now performed used the same logic (but not yet the same routine) of
the other cases.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2536 c92efa57-630b-4861-b058-cf58834340f0
 2005-12-01 17:25:22 +00:00
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
silviu 45949ffabb change variable ht type in subroutine from_scratch_fpmd to intend(INOUT). [silviu] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2507 c92efa57-630b-4861-b058-cf58834340f0
 2005-11-23 16:14:18 +00:00
silviu 4c65459fa4 upper and lower temperature bounds for velocity rescaling were not properly 
defined. [silviu]


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2506 c92efa57-630b-4861-b058-cf58834340f0
 2005-11-23 16:10:58 +00:00
giannozz 50b072a3cc Unused file removed 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2505 c92efa57-630b-4861-b058-cf58834340f0
 2005-11-23 13:36:43 +00:00
silviu 0302c5ff0d bug fix, wave finction velocity was not set to zero when 'tzeroe' flag is on. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2504 c92efa57-630b-4861-b058-cf58834340f0
 2005-11-22 16:41:18 +00:00
giannozz 387957b7ab "na" was declared twice 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2502 c92efa57-630b-4861-b058-cf58834340f0
 2005-11-22 08:09:06 +00:00
silviu 3c4de1ea01 Subroutine poles uses now the minimum-image convention when calculating 
the dipole moment. That way one don't have to worry about placing the
molecule/cluster in the center of the cell. [silviu]


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2499 c92efa57-630b-4861-b058-cf58834340f0
 2005-11-21 23:41:29 +00:00
giannozz 039537519a First batch of alpha compilation problems 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2497 c92efa57-630b-4861-b058-cf58834340f0
 2005-11-21 17:30:07 +00:00
silviu d9d3bed97a Modified subroutine 'poles' to calculate also the ionic contribution to the 
dipole moment + cleanup. [silviu]


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2496 c92efa57-630b-4861-b058-cf58834340f0
 2005-11-20 21:44:02 +00:00
silviu 8d81f41419 Comments were translated from Italian to English. [silviu] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2494 c92efa57-630b-4861-b058-cf58834340f0
 2005-11-19 21:29:30 +00:00
giannozz 28e440347b No reason to keep vofrho_wf (no longer used) 
Subroutine "poles" (also not used) kept for now - might be useful later


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2491 c92efa57-630b-4861-b058-cf58834340f0
 2005-11-18 14:28:45 +00:00
silviu 88999eda73 Updating the interface of subroutine 'poles' to return also the dipole vector. [silviu] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2484 c92efa57-630b-4861-b058-cf58834340f0
 2005-11-16 23:08:58 +00:00
silviu 235822991c Breaking long code lines to shorter ones (i.e. adding '&'), 
g95 doesn't like very long lines. [silviu]


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2469 c92efa57-630b-4861-b058-cf58834340f0
 2005-11-13 22:17:23 +00:00
umari 82ce6f09fc Added flag to stop calculation if (in cp.x) 
ensemble DFT and NOT conjugate gradient
berry phase electric field and nspin==2
conjugate gradient and nspin==2
P.U.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2465 c92efa57-630b-4861-b058-cf58834340f0
 2005-11-11 17:31:43 +00:00
giannozz 1e5f5a5002 References updated, some cleanup of unused routines 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2463 c92efa57-630b-4861-b058-cf58834340f0
 2005-11-11 16:11:22 +00:00
kkudin 46d6cfd80c Added a branch to the code to make sure that "lambdam" used in CP is 
initialized to something sane in code paths not using "interpolate_lambda"
 Kostya


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2457 c92efa57-630b-4861-b058-cf58834340f0
 2005-11-11 00:21:03 +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
kkudin 55e4158939 Moved smooth restart CG->CP code to a slightly different location in 
order to take into account the very last step as well.
 Kostya


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2445 c92efa57-630b-4861-b058-cf58834340f0
 2005-11-08 23:40:21 +00:00
giannozz 5ed89fdd33 bad output message caused a crash when issued 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2444 c92efa57-630b-4861-b058-cf58834340f0
 2005-11-08 20:06:40 +00:00
kkudin d3dc252bde Added missing stuff when linking on IBM with XLF 
Kostya


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2442 c92efa57-630b-4861-b058-cf58834340f0
 2005-11-08 17:54:28 +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
giannozz 8f9fae13dc The "qrl" array - used for compatibility with old Vanderbilt format - 
takes 200Mb with default parameters! Reduced to almost half by using
the symmetry wrt index exchange.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2439 c92efa57-630b-4861-b058-cf58834340f0
 2005-11-08 10:04:52 +00:00
umari eeb0ae8dab Uncommented lines for smooth restart CG to CP 
P..U.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2435 c92efa57-630b-4861-b058-cf58834340f0
 2005-11-08 01:12:02 +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 7065fe2757 - writing and reading restart file is now notified on standard output 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2431 c92efa57-630b-4861-b058-cf58834340f0
 2005-11-07 17:31:41 +00:00
cavazzon 054216658d - Bug fix, ionic steepest descent was not working 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2430 c92efa57-630b-4861-b058-cf58834340f0
 2005-11-07 16:49:32 +00:00
cavazzon 8796e485b6 charge density now is read through xml base method 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2426 c92efa57-630b-4861-b058-cf58834340f0
 2005-11-06 20:57:16 +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
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
sbraccia cfb3560db2 check_tables must be called only in the case of variable cell dynamics. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2400 c92efa57-630b-4861-b058-cf58834340f0
 2005-11-01 22:40:42 +00:00
giannozz 7e71136c35 Patch from Axel Kohlmeyer: mp-sum => mp_max, fixing a serious error 
in parallel execution. PLEASE CHECK


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2399 c92efa57-630b-4861-b058-cf58834340f0
 2005-11-01 22:23:07 +00:00
kkudin f370b2c68b Removed excessive beautification (i.e. leading "&") in format strings 
because ifort 9.0 on AMD64 complained
 Kostya


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2397 c92efa57-630b-4861-b058-cf58834340f0
 2005-11-01 16:42:06 +00:00
umari 8e4be2366d Added the possibility (now it's commented) 
of smooth restart CG to CP, to be used in CP molecular dynamics

P.U.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2395 c92efa57-630b-4861-b058-cf58834340f0
 2005-10-31 16:52:40 +00:00
umari b8c0ba2b63 Just some cleanings 
P.U.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2373 c92efa57-630b-4861-b058-cf58834340f0
 2005-10-26 00:37:36 +00:00
umari 141137c251 Just added some comments 
P.U.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2368 c92efa57-630b-4861-b058-cf58834340f0
 2005-10-25 21:41:44 +00:00
umari e9cf6c2cde Clearer comments 
P.U.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2363 c92efa57-630b-4861-b058-cf58834340f0
 2005-10-25 15:44:24 +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
umari e3fa92df55 Fixed some bugs for electric field with CP 
P.U.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2358 c92efa57-630b-4861-b058-cf58834340f0
 2005-10-24 22:06:01 +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 ae4d95ded8 Infamous routine vofrho2 eliminated. 
P.U.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2346 c92efa57-630b-4861-b058-cf58834340f0
 2005-10-21 23:19:35 +00:00
umari 0fbad267a2 Infamous routine vofrho2 eliminated 
P.U.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2345 c92efa57-630b-4861-b058-cf58834340f0
 2005-10-21 23:09:39 +00:00
umari ba23f821cb Fixed C.G., ENSEMBLE-DFT,ELECTRIC FIELD 
P.U.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2341 c92efa57-630b-4861-b058-cf58834340f0
 2005-10-21 19:41:09 +00:00
umari 300d6f536c Fixed C.G., ENSEMBLE-DFT, ELECTRIC FIELD 
P.U.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2340 c92efa57-630b-4861-b058-cf58834340f0
 2005-10-21 19:40:15 +00:00
umari a6e10a0b85 In printout_new , new parameter atot for C.G. +ensemble 
P.U.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2339 c92efa57-630b-4861-b058-cf58834340f0
 2005-10-21 19:34:12 +00:00
umari e55ebd3077 Added some ensemble flags, 
call to printout_new modified new parameters
atot for C.G. +Ensemble
P.U.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2338 c92efa57-630b-4861-b058-cf58834340f0
 2005-10-21 19:33:33 +00:00
umari 8314db9533 Eliminated fossil ensemble part in Car-Parrinello electronic 
minimization. Infemous routine vofrho2 no longer called
P.U.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2337 c92efa57-630b-4861-b058-cf58834340f0
 2005-10-21 18:29:24 +00:00
umari 3f385a668b Added electric field input possibility 
P.U.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2336 c92efa57-630b-4861-b058-cf58834340f0
 2005-10-21 18:14:30 +00:00
sbraccia 1727f49608 Modules used by cp listed explicitly. C.S. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2335 c92efa57-630b-4861-b058-cf58834340f0
 2005-10-21 18:04:54 +00:00
sbraccia 6289c80922 ETTT => ECONT. C.S. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2334 c92efa57-630b-4861-b058-cf58834340f0
 2005-10-21 15:44:35 +00:00
umari 768415c27a Some clean-ups. 
P.U.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2332 c92efa57-630b-4861-b058-cf58834340f0
 2005-10-21 15:38:11 +00:00
umari 65101eaca3 Major clean-ups 
P.U.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2331 c92efa57-630b-4861-b058-cf58834340f0
 2005-10-21 15:37:47 +00:00
umari 2c62c15173 error corrected 
P.U.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2330 c92efa57-630b-4861-b058-cf58834340f0
 2005-10-21 15:36:37 +00:00
umari ee849041a7 Major clean-ups 
P.U.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2329 c92efa57-630b-4861-b058-cf58834340f0
 2005-10-21 15:35:25 +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
giannozz 9f9fdf2c95 Constants passed as argument must be explicit double precision 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2313 c92efa57-630b-4861-b058-cf58834340f0
 2005-10-20 08:28:37 +00:00
sbraccia 7d7ebe8ba3 Added the unit for the simulation time. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2308 c92efa57-630b-4861-b058-cf58834340f0
 2005-10-19 19:40:14 +00:00
giannozz 2857be476e "enthropy" => "entropy" ! 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2306 c92efa57-630b-4861-b058-cf58834340f0
 2005-10-19 13:57:54 +00:00
kkudin 7cb1a59cc8 Fixed the "massive" Nose-Hoover chains' restart information, now the number 
of chains is saved as well. The XML file got an extra variable.
 Kostya


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2301 c92efa57-630b-4861-b058-cf58834340f0
 2005-10-18 00:32:50 +00:00
kkudin c479eabf09 Reset tps to zero when doing 'reset_counters' 
And, by the way, why *.evp file now has integer time steps instead of
the total simulation time? I liked that one better ...
 Kostya


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2300 c92efa57-630b-4861-b058-cf58834340f0
 2005-10-18 00:27:59 +00:00
umari 5f97f22155 Ooopsss 
some debug removed

P.U.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2299 c92efa57-630b-4861-b058-cf58834340f0
 2005-10-17 23:46:51 +00:00
umari da192b6ef5 There was a problem with pseudo potentials with NLCC, 
CP stopped in compute_rhocg
Changed
IF( gb(ig) > gsmall ) THEN
into
IF( abs(xg*r(1)) > gsmall ) THEN

P.U.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2298 c92efa57-630b-4861-b058-cf58834340f0
 2005-10-17 23:45:45 +00:00
kkudin 976b346dc2 Introduced delt0=0.0 in order to kill some ancient ionic & cell motion under 
certain restart conditions that nobody understands anymore
 Kostya


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2297 c92efa57-630b-4861-b058-cf58834340f0
 2005-10-17 20:06:30 +00:00
kkudin 41e1059048 Added check to NOT shift to the center of mass if some Cartesians are frozen 
Kostya


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2295 c92efa57-630b-4861-b058-cf58834340f0
 2005-10-17 20:01:55 +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
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
ballabio 235d96d71e separated LDFLAGS and LIBS [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2247 c92efa57-630b-4861-b058-cf58834340f0
 2005-09-29 13:17:39 +00:00
cavazzon 088955c3e8 - fix in computation of stress for runs where tpre = .true. and thdyn = .false. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2242 c92efa57-630b-4861-b058-cf58834340f0
 2005-09-27 16:53:44 +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 f0dfab27a1 Minor changes to error messages 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2217 c92efa57-630b-4861-b058-cf58834340f0
 2005-09-24 10:07:57 +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
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 eb26a0b931 Metadynamics output modified. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2200 c92efa57-630b-4861-b058-cf58834340f0
 2005-09-20 19:31:41 +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 83c57290c6 XML restart file: the pseudopotential filenames were not read. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2187 c92efa57-630b-4861-b058-cf58834340f0
 2005-09-17 02:41:52 +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
cavazzon f88ba38509 - more CP/FPMD merging 
- clean-up


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2183 c92efa57-630b-4861-b058-cf58834340f0
 2005-09-15 16:51:35 +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
cavazzon 6c01fe0fbf - SMD example and documentation updated. 
Thanks to Yosuke Kanai


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2162 c92efa57-630b-4861-b058-cf58834340f0
 2005-09-07 15:33:57 +00:00
cavazzon d0e2f71119 - bug fix, rhoc was allocated two times 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2156 c92efa57-630b-4861-b058-cf58834340f0
 2005-09-06 10:24:21 +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
cavazzon 1c9d0be232 - iotk library updated to the last stable version ( 1.0.1 ) 
- small fix in cp_restart, reading occupation when restarting
  from a PW run


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2139 c92efa57-630b-4861-b058-cf58834340f0
 2005-08-30 10:36:24 +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 f2091b0855 *** empty log message *** 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2136 c92efa57-630b-4861-b058-cf58834340f0
 2005-08-29 08:34:06 +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 4652e9f60d - fixed a bug with nose-hoover chains and restart file. 
The restart sub was always writing and reading a chain
  of the maximum lenght, regardless the real lenght of
  the chain.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2124 c92efa57-630b-4861-b058-cf58834340f0
 2005-08-24 14:35:39 +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 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 58a3e7e6a3 Adjusting Makefiles for ions_nose.o 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2118 c92efa57-630b-4861-b058-cf58834340f0
 2005-08-23 17:47:38 +00:00
targacept 2680163daf Moving back to Modules directory prior to submission of Autopilot Suite 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2113 c92efa57-630b-4861-b058-cf58834340f0
 2005-08-22 20:11:42 +00:00
cavazzon da2901d819 - Another wrong variable declariation, this time found by Intel, 
it was not found by IBM and PGI!


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2112 c92efa57-630b-4861-b058-cf58834340f0
 2005-08-22 14:57:26 +00:00
cavazzon 0f4ee3eff9 - PGI found a wrong variable specification (that IBM xlf hasen't found) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2111 c92efa57-630b-4861-b058-cf58834340f0
 2005-08-22 14:25:50 +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
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
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
degironc 76d962f368 missing license statement added 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2093 c92efa57-630b-4861-b058-cf58834340f0
 2005-08-08 15:41:27 +00:00
giannozz e0d3021cc5 Updated Makefile with better dependencies (AK) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2089 c92efa57-630b-4861-b058-cf58834340f0
 2005-08-03 17:00:07 +00:00
cavazzon b03f1b7318 - printout of execution seconds every step removed 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2078 c92efa57-630b-4861-b058-cf58834340f0
 2005-08-01 15:39:08 +00:00
kkudin 1b31d5242e 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


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2063 c92efa57-630b-4861-b058-cf58834340f0
 2005-07-29 18:56:53 +00:00
kkudin c648ecbea0 For more than 1 Nose (chain) thermostat per system added a common thermostat 
on top of all the other ones
 Kostya


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2058 c92efa57-630b-4861-b058-cf58834340f0
 2005-07-29 03:18:20 +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 1609c6165d - CP/FPMD more meaningful error message when the restart file is not found, 
or is not writable


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2053 c92efa57-630b-4861-b058-cf58834340f0
 2005-07-28 10:43:27 +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
ballabio 05881fc887 eliminated include file [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2040 c92efa57-630b-4861-b058-cf58834340f0
 2005-07-21 13:24:30 +00:00
cavazzon 9d40d074ce - now cp.x and fpmd.x are compiled using the same PROGRAM file 
(cprstart.f90). The new subroutine get_program sets the
  strings program_name ( CP90 for cp.x and FPMD for fpmd.x ),
  to distinguish the call tree
- change required by NEB


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2037 c92efa57-630b-4861-b058-cf58834340f0
 2005-07-20 14:16:21 +00:00
sbraccia dd9d990a78 NEB in CP: stdout was not reconnected to unit 6. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2034 c92efa57-630b-4861-b058-cf58834340f0
 2005-07-19 02:58:23 +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 d92755e936 Greneral cleanup. NEB works again also with the CP code. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2032 c92efa57-630b-4861-b058-cf58834340f0
 2005-07-18 01:16:41 +00:00
kkudin 89588c4924 Slightly change how the string is reparameterized. example26 still needs 
good verification ...
Kostya


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2028 c92efa57-630b-4861-b058-cf58834340f0
 2005-07-15 06:52:02 +00:00
kkudin d51341fefb Set electronic kinetic energy for CG to 0 
Convert electron_dynamics='cg' to tcg=.true. in CP code
In principle, input variable 'tcg' should be removed at some point
Kostya


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2026 c92efa57-630b-4861-b058-cf58834340f0
 2005-07-15 01:52:50 +00:00
kkudin d4882f80ff Fixed a bug that prevented CG from working with ionic dynamics 
Kostya


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2025 c92efa57-630b-4861-b058-cf58834340f0
 2005-07-15 01:09:07 +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 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 2c8f42d69b Cleanup of modules. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2017 c92efa57-630b-4861-b058-cf58834340f0
 2005-07-12 22:21:51 +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 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
sbraccia 78bdfd0237 Added to cp a subroutine to stop the code (similar to stop_pw). 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2011 c92efa57-630b-4861-b058-cf58834340f0
 2005-07-10 21:42:23 +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
sbraccia dc7b19b093 Cleanup. Removed "#ifdef __SMD" that was set as xlf workaround, with the result that smd stuff was never 
compiled and was no longer working.
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2009 c92efa57-630b-4861-b058-cf58834340f0
 2005-07-10 19:27:43 +00:00
sbraccia 601e5ef13f Cleanup. C.S. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2002 c92efa57-630b-4861-b058-cf58834340f0
 2005-07-08 02:56:05 +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 24957a6321 Cleanup of module dependencies. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2000 c92efa57-630b-4861-b058-cf58834340f0
 2005-07-06 23:11:25 +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
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 6d65a2938b Fixed a trivial error (not indicated by ifort!!!). 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1993 c92efa57-630b-4861-b058-cf58834340f0
 2005-07-03 16:58:30 +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 27942f3817 Again some fix for making constrained dynamics compatible with fixed ions. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1987 c92efa57-630b-4861-b058-cf58834340f0
 2005-06-30 12:53:18 +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 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
cavazzon 58b2e402ca - bug fix, variable rhoc used and passed as argument in vofrho 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1976 c92efa57-630b-4861-b058-cf58834340f0
 2005-06-22 11:08:13 +00:00
cavazzon dbf279e1c3 - restart tags now using those suggested by CS 
- flags for core cor. (nlcc, nlcc_any) used in FPMD too
- fixed a bug in read_pseudo.f90 ( related to nlcc )
- other merging anc clean-ups


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1971 c92efa57-630b-4861-b058-cf58834340f0
 2005-06-22 08:28:08 +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
cavazzon 2a8ffa6197 PGI compiler ( 6.0 ) complains about the function declaration: 
COMPLEX(KIND=dbl) FUNCTION somefunction( )
  USE kinds, only: dbl

He want to see:

FUNCTION somefunction()
  USE kinds, only: dbl
  COMPLEX(KIND=dbl) :: somefunction

The second is for sure a correct construct, but
honestly I don't remember if the first is wrong,
it seems not, then most probably the error is a pgi bug!


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1946 c92efa57-630b-4861-b058-cf58834340f0
 2005-06-08 21:46:06 +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 84f71e77ce Added a dummy compute_fes_grads routine to CPV. C.S. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1940 c92efa57-630b-4861-b058-cf58834340f0
 2005-06-07 16:07:15 +00:00
sbraccia 0429fba948 Fixed a couple of bugs in the code for wannier-cp-dynamics (Manu Sharma). 
Some cleanup of the code.
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1937 c92efa57-630b-4861-b058-cf58834340f0
 2005-06-07 13:39:14 +00:00
sbraccia 61f120160f wannier-function CP: the check on convergence must be done starting from the second 
CP step.
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1923 c92efa57-630b-4861-b058-cf58834340f0
 2005-05-28 16:05:19 +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
umari 000eee51aa Debugged version of runcg_uspp. P.U. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1914 c92efa57-630b-4861-b058-cf58834340f0
 2005-05-25 14:48:17 +00:00
umari 4a1257ab72 Change in allocate_enseble_dft nat to natx. P.U. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1913 c92efa57-630b-4861-b058-cf58834340f0
 2005-05-25 14:46:50 +00:00
umari d32705b0e9 Now when tens==.true. it allocates also the C.G. arrays. 
In call allocate_ensemble_dft changed nat to natx for compatibility with vofrho. P.U.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1912 c92efa57-630b-4861-b058-cf58834340f0
 2005-05-25 14:45:41 +00:00
umari a635e39a2a In subroutine dforce, fixed support for ensemble DFT 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1911 c92efa57-630b-4861-b058-cf58834340f0
 2005-05-25 14:41:02 +00:00
umari 104c9e5fdd parameters for conjugated gradient are correctly set 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1902 c92efa57-630b-4861-b058-cf58834340f0
 2005-05-24 22:13:35 +00:00
cavazzon 7c76ae48c1 - fix for fpmd2upf.f90, it did not compile 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1882 c92efa57-630b-4861-b058-cf58834340f0
 2005-05-19 11:09:42 +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
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 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 5996fbf309 more end subroutine --> end subroutine name [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1872 c92efa57-630b-4861-b058-cf58834340f0
 2005-05-18 09:10:54 +00:00
ballabio cc9d7d7b52 end subroutine --> end subroutine name [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1871 c92efa57-630b-4861-b058-cf58834340f0
 2005-05-18 08:49:38 +00:00
ballabio 58e011d62d end --> end program [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1870 c92efa57-630b-4861-b058-cf58834340f0
 2005-05-17 17:20:29 +00:00
ballabio 348adb1cc1 end --> end function [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1868 c92efa57-630b-4861-b058-cf58834340f0
 2005-05-17 16:46:38 +00:00
sbraccia a00aac0e25 header containing the GPL license added where missing and made omogeneous. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1865 c92efa57-630b-4861-b058-cf58834340f0
 2005-05-16 19:19:04 +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
ballabio 8604e671af end --> end subroutine [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1858 c92efa57-630b-4861-b058-cf58834340f0
 2005-05-12 13:23:41 +00:00
ballabio 1abbac377f *** empty log message *** 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1857 c92efa57-630b-4861-b058-cf58834340f0
 2005-05-12 12:53:37 +00:00
ballabio 520fd3bb25 *** empty log message *** 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1856 c92efa57-630b-4861-b058-cf58834340f0
 2005-05-12 12:34:58 +00:00
cavazzon 06b27d95f6 - ylmr2 (from flib) nown used to compute spherical harmonics in FPMD and 
qqberry too.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1851 c92efa57-630b-4861-b058-cf58834340f0
 2005-05-08 21:10:20 +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
cavazzon 54b83781e9 - clean-ups, removed old FPMD constraints, and old FPMD formf 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1843 c92efa57-630b-4861-b058-cf58834340f0
 2005-05-01 20:53:24 +00:00
sbraccia 868a421d64 New SHAKE module implemented also in FPMD. The three codes (PW,CP,FPMD) now use the same 
algorithms for constrained dynamics. C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1842 c92efa57-630b-4861-b058-cf58834340f0
 2005-04-30 20:41:48 +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
cavazzon f98847f085 - subroutines formfn, compute_rhops have been made code independent and used 
by both CP and FPMD
- Now FPMD and CP use the same random wave functions initialization,
  which is also independent from the number of processors,
  very useful for debugging.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1836 c92efa57-630b-4861-b058-cf58834340f0
 2005-04-28 15:27:41 +00:00
cavazzon 193516156e - clean-ups, comments and merging 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1829 c92efa57-630b-4861-b058-cf58834340f0
 2005-04-22 15:23:19 +00:00
sbraccia e1412a35e0 Array rhoc was not allocated but appears in the list of arguments of vofrho. 
Dummy allocation added.
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1828 c92efa57-630b-4861-b058-cf58834340f0
 2005-04-21 21:55:46 +00:00
cavazzon c2c96bfb8a - workaround for a bug in intel compiler (Build 20050203), 
it hangs parsing some FORMAT line


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1804 c92efa57-630b-4861-b058-cf58834340f0
 2005-04-14 22:21:42 +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 de063ad86a Forces with core correction were wrong 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1786 c92efa57-630b-4861-b058-cf58834340f0
 2005-04-11 09:17:34 +00:00
cavazzon 8bf1d7a48f - more CP/FPMD merging, clean-ups. 
- Standard output hopfully made more clear and common between CP/FPMD
 - common CP/FPMD initialization
 - fix for nat checking in cploop


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1775 c92efa57-630b-4861-b058-cf58834340f0
 2005-03-30 18:08:01 +00:00
giannozz c627b6ed03 obsolete variable 'ipp' describing the type of PP replaced by more 
self-explanatory (maybe) variables, mostly already there


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1764 c92efa57-630b-4861-b058-cf58834340f0
 2005-03-27 20:05:06 +00:00
cavazzon b8a7f0bd86 - FPMD/CP90 ionic and electronic nose' thermostat merged 
- clean-up


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1763 c92efa57-630b-4861-b058-cf58834340f0
 2005-03-26 15:29:07 +00:00
giannozz d1b5d9fb51 reference to input_parameters module replaced by reference to other modules 
whenever possible (please check)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1762 c92efa57-630b-4861-b058-cf58834340f0
 2005-03-26 14:57:38 +00:00
cavazzon bd437a16d3 - Nose' chain from K.Kudin added to CVS 
TO BE CHECKED!!
- iotk_multitype_integer splitted into two files to
  workaround compiler problem (IBM xlf) with small simbol stack
- new module with SIC variables


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1712 c92efa57-630b-4861-b058-cf58834340f0
 2005-03-15 14:35:47 +00:00
cavazzon 0218f16807 - bug fix when many uspp are used in CP, array automatically defined 
(without allocate) was too large for intel stack


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


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1706 c92efa57-630b-4861-b058-cf58834340f0
 2005-03-14 14:11:19 +00:00
ballabio 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
cavazzon 8873f10501 - bug fix in FPMD, xc contribution to the stress and cell dynamics 
restart


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1682 c92efa57-630b-4861-b058-cf58834340f0
 2005-03-07 14:13:00 +00:00
cavazzon 03a8a9495e - bug fix in conversion from upf to fpmd internal format 
(it appens when betas are not in the order of l = 0, 1, 2 ... )


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


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1671 c92efa57-630b-4861-b058-cf58834340f0
 2005-03-02 10:03:55 +00:00
giannozz e9b345c99b Obsolete calls removed from sminit (suggested by Yosuke and Kudin) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1662 c92efa57-630b-4861-b058-cf58834340f0
 2005-02-24 17:39:14 +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 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
giannozz 7630fe4131 Dimensioning of qradb, qradx, dqradx, changed from lmaxq with lqmax . 
I don't understand why, but the results are incorrect if more than
one US PP is present (example18 has just one US species so the error
went unnoticed). There must be something wrong somewhere else.
In the stable version this change had been introduced by Martin
Hilgemans. It appears that the out-of-bound error he was getting
from SGI compiler was for real.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1651 c92efa57-630b-4861-b058-cf58834340f0
 2005-02-18 16:35:06 +00:00
giannozz 4510639b1c more x => 1x 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1597 c92efa57-630b-4861-b058-cf58834340f0
 2005-01-31 11:29:35 +00:00
cavazzon f50f5fdda2 -small fix 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1589 c92efa57-630b-4861-b058-cf58834340f0
 2005-01-28 16:55:47 +00:00
cavazzon cfc3aa9fcc - lighter and more robust iotk modules 
- new pw_export


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1588 c92efa57-630b-4861-b058-cf58834340f0
 2005-01-28 16:24:33 +00:00
giannozz f7a9c2ad3c format x is nonstandard, use 1x 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1584 c92efa57-630b-4861-b058-cf58834340f0
 2005-01-28 09:17:02 +00:00
cavazzon 2047ff6986 - more CP90/FPMD merging 
- fix in the FPMD xc functionals wrapper


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1575 c92efa57-630b-4861-b058-cf58834340f0
 2005-01-26 10:15:04 +00:00
giannozz 88f8d004a0 At least some versions of the pgi compiler don't like the "external" 
definition with "::" as in "EXTERNAL :: cclock"


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1569 c92efa57-630b-4861-b058-cf58834340f0
 2005-01-17 18:33:37 +00:00
cavazzon 2efa68d315 - workarounds for xlf compiler 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1562 c92efa57-630b-4861-b058-cf58834340f0
 2005-01-15 20:07:08 +00:00
cavazzon 1733abe068 - more CP90/FPMD merging: fft high level driver, iosys, exchange-correlation 
- some subroutine shortened and simplyfied to make compilation easy


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1559 c92efa57-630b-4861-b058-cf58834340f0
 2005-01-15 10:53:46 +00:00
giannozz 53b342099d Variable "n" was accessed by two different modules 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1547 c92efa57-630b-4861-b058-cf58834340f0
 2005-01-07 14:03:56 +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
cavazzon cf2199ac8b - addition of a new file (forgotten in previous commit) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1534 c92efa57-630b-4861-b058-cf58834340f0
 2004-12-31 14:19:26 +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
cavazzon 56322ee7d7 - added ensemble dft 
- added ensemble dft / conjugate gradient / electric field
  from Paolo Umari / Marzari code
- NOT YET TESTED!!


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1524 c92efa57-630b-4861-b058-cf58834340f0
 2004-12-21 15:48:19 +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
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
giannozz b3a2a8ada5 cp_version defined twice 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1502 c92efa57-630b-4861-b058-cf58834340f0
 2004-12-10 14:03:36 +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
cavazzon 804ac1fdcf - CP/FPMD merging and clean-up 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1486 c92efa57-630b-4861-b058-cf58834340f0
 2004-11-28 22:11:41 +00:00
cavazzon 8fce6bd495 - more CP/FPMD merging 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1485 c92efa57-630b-4861-b058-cf58834340f0
 2004-11-26 19:22:35 +00:00
cavazzon 1b6d4786c3 - more CP/FPMD merging 
- CP/FPMD specific modules moved back from Modules to CPV


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1482 c92efa57-630b-4861-b058-cf58834340f0
 2004-11-26 10:12:26 +00:00
cavazzon 87700b86cc - some more changes relative to FPMD files 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1481 c92efa57-630b-4861-b058-cf58834340f0
 2004-11-25 15:43:24 +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
cavazzon 95be051359 - sph_bes.f90 fix for parallel compilation 
- input.f90 workaround for xlf internal compiler error


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1470 c92efa57-630b-4861-b058-cf58834340f0
 2004-11-24 12:01:21 +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
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
cavazzon 962d506e30 - XML like restart for CP/FPMD (almost completed) 
see file Modules/cp_restart.f90


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1456 c92efa57-630b-4861-b058-cf58834340f0
 2004-11-18 23:26:26 +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 7c51375cbf *** empty log message *** 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1440 c92efa57-630b-4861-b058-cf58834340f0
 2004-11-11 14:18:47 +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
cavazzon 242e9454bf - more merging CP/FPMD 
- cleanups


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1412 c92efa57-630b-4861-b058-cf58834340f0
 2004-11-01 16:43:29 +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
cavazzon 1b938fa669 - work on FPMD for the merging with CP ( grid dimension ) 
- bug fix ( ion randomization )
- SIC updated
carlo


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1378 c92efa57-630b-4861-b058-cf58834340f0
 2004-10-14 08:38:05 +00:00
giannozz 4cdcc4e052 Compilation problems in parallel fixed 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1367 c92efa57-630b-4861-b058-cf58834340f0
 2004-10-01 16:57:56 +00:00