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Author SHA1 Message Date
timrov cee26566a0 Implemented a restart option in turbo_Davidson of TDDFPT 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11018 c92efa57-630b-4861-b058-cf58834340f0
 2014-05-30 15:45:16 +00:00
timrov 949888cc96 Modified the example for turbo_Davidson of TDDFPT 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11017 c92efa57-630b-4861-b058-cf58834340f0
 2014-05-30 15:34:50 +00:00
timrov 662072b144 Fixed a bug: the TDDFPT code was crashing in the parallel execution due to modifications of the Environ part. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11009 c92efa57-630b-4861-b058-cf58834340f0
 2014-05-28 13:08:02 +00:00
oliviero 2a98ecc1fa since do_environ is no longer used, no need to pass use_environ 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10978 c92efa57-630b-4861-b058-cf58834340f0
 2014-05-16 15:57:29 +00:00
timrov 47dda0593b Modification of the example how to run turboTDDFT with Environ 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10975 c92efa57-630b-4861-b058-cf58834340f0
 2014-05-16 13:04:37 +00:00
marsamos 8b66b68deb change do_environ by use_environ 
added USE stat. for plugin_flags
added call stat for plugin_arguments
and plugin_arguments_bcast in lr_readin



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10971 c92efa57-630b-4861-b058-cf58834340f0
 2014-05-16 10:02:36 +00:00
giannozz c8bb567040 Convert all zdotc to lowercase - may be useful in case preprocessing of zdotc 
is needed


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10968 c92efa57-630b-4861-b058-cf58834340f0
 2014-05-15 18:16:12 +00:00
oliviero dee37f7dda cleaned Environ input handling, according to the new private input policy 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10953 c92efa57-630b-4861-b058-cf58834340f0
 2014-05-09 14:34:46 +00:00
giannozz e1451f6d75 Files make.depend updated 
Script generating make.depend temporarily modified so that it doesn't produce 
invalid make.depend files due to references to (missing unless installed)
environ modules
Version number updated to 5.0.99 (got the message?)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10844 c92efa57-630b-4861-b058-cf58834340f0
 2014-04-04 09:36:29 +00:00
giannozz 7cbbf88644 A routine reading a few variables from the data file, used only in TDDFPT, 
moved there. make.depend updated to prevent compilation errors due to
missing environ-related modules


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10801 c92efa57-630b-4861-b058-cf58834340f0
 2014-03-14 12:42:55 +00:00
timrov b02439b842 Calls to Environ routines from TDDFPT routines are now correct (in view of recent changes in the Environ module). 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10799 c92efa57-630b-4861-b058-cf58834340f0
 2014-03-13 15:51:29 +00:00
timrov cf767a45db Update of some TDDFPT routines due to changes in the Environ module 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10779 c92efa57-630b-4861-b058-cf58834340f0
 2014-02-27 16:47:07 +00:00
timrov 1157578325 Some cleanup due to change in calling the routine PH/commutator_Hx_psi.f90 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10744 c92efa57-630b-4861-b058-cf58834340f0
 2014-02-08 19:17:18 +00:00
timrov 2e223afbf9 Adding an example how to run turboTDDFT using the Environ module 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10743 c92efa57-630b-4861-b058-cf58834340f0
 2014-02-08 18:33:10 +00:00
timrov 34680997b4 Implementation of dielectric embedding for TDDFPT: now the Environ module can be used with the turboTDDFT code 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10742 c92efa57-630b-4861-b058-cf58834340f0
 2014-02-08 18:30:52 +00:00
giannozz 5929f1508d MPI initialization and closing made uniform: all codes start mpi by calling 
"mpi_startup" (and this was already true), stop mpi by calling "mp_global_end"


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10646 c92efa57-630b-4861-b058-cf58834340f0
 2013-12-23 14:12:05 +00:00
giannozz 7c01062ba0 Final (?) set of changes to the build system, especially for Windows (Axel) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10590 c92efa57-630b-4861-b058-cf58834340f0
 2013-11-07 21:06:06 +00:00
giannozz 54aa35ab00 More changes to the build system for MinGW by Axel, more Makefile cleanup 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10586 c92efa57-630b-4861-b058-cf58834340f0
 2013-11-06 20:45:58 +00:00
giannozz b8ed151b94 Patch from Axel for Windows (mingw) build, plus other minor fixes here and 
there, plus more mp_global replaced by specific modules. Xspectra added to
"make all".


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10576 c92efa57-630b-4861-b058-cf58834340f0
 2013-11-05 08:32:42 +00:00
giannozz c1f947ba6e make.depend updated + minor format fix 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10568 c92efa57-630b-4861-b058-cf58834340f0
 2013-11-03 20:19:48 +00:00
giannozz 95600c8582 More cleanup of parallel modules: mp_global no longer contains references to 
variables for the "world" MPI communicator. The latter are to be found in 
world_comm instead. mp_global should be used only to start and to end the
various parallelization levels. Many small but harmless changes: a few 
variables removed or moved to another module in most cases.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10558 c92efa57-630b-4861-b058-cf58834340f0
 2013-10-27 09:09:10 +00:00
giannozz 4c269ac75b All references to world_comm removed: all parallelism in QE takes place 
inside a single communicator, passed at the very beginning of the calculation


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10550 c92efa57-630b-4861-b058-cf58834340f0
 2013-10-23 06:35:17 +00:00
giannozz 475d6b3d0a Two minor fixes by Axel 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10545 c92efa57-630b-4861-b058-cf58834340f0
 2013-10-22 07:23:11 +00:00
ustcscgyer afc437db9a git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10536 c92efa57-630b-4861-b058-cf58834340f0 2013-10-16 15:43:03 +00:00
ustcscgyer 31a5cf91e9 d0psi_rs is implemented which calculates d0psi in the real space. This is to temporaryly compromise the problem of calculating this vector with hybrid functionals. It does not promise to give the exact oscillator strength, specially for those high energy transition peaks. Use it only for test purpose !! 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10535 c92efa57-630b-4861-b058-cf58834340f0
 2013-10-15 15:18:56 +00:00
ccavazzoni 3667d17bd3 - optional communicator completely removed 
- PWCOND was not compiling any more after last branch merging,
  I fix it mapping old to new variables (realus), but I need someone checking it 


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10532 c92efa57-630b-4861-b058-cf58834340f0
 2013-10-12 21:32:01 +00:00
giannozz 41c8b628f1 Minor fixes by Axel to reduce the number of compiler warnings - harmless but 
too many of them may hide serious warnings


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10524 c92efa57-630b-4861-b058-cf58834340f0
 2013-10-10 12:46:35 +00:00
ccavazzoni 288ebfcc42 - more implicit world communicator clean-up 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10522 c92efa57-630b-4861-b058-cf58834340f0
 2013-10-09 08:17:40 +00:00
marsamos 6e0553f4e7 irrelevant modif to Makefile for testing merge from tddfpt/TDDFPT 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10521 c92efa57-630b-4861-b058-cf58834340f0
 2013-10-08 13:51:15 +00:00
marsamos e8576d8ca9 added ### to TDDFPT/README testing merge from diff repo 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10520 c92efa57-630b-4861-b058-cf58834340f0
 2013-10-08 12:33:19 +00:00
marsamos 5225a2c88d testing copy from two diff repo 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10518 c92efa57-630b-4861-b058-cf58834340f0
 2013-10-08 09:45:31 +00:00
ccavazzoni 34781504de - more implicit world communicator clean-up 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10511 c92efa57-630b-4861-b058-cf58834340f0
 2013-10-06 19:09:46 +00:00
giannozz 041d970f65 More minor MPI changes by Axel: 
- adapt mp_abort() to have a mandatory communicator
- remove the unused err_msg string variable
- fix a compilation issue
- update dependencies



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10501 c92efa57-630b-4861-b058-cf58834340f0
 2013-10-01 20:04:21 +00:00
ccavazzoni 8e3c312346 - more implicit communicator clean-up 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10500 c92efa57-630b-4861-b058-cf58834340f0
 2013-09-30 11:35:20 +00:00
ccavazzoni b1fabb0fd9 - more clean-up about mp call without communicator 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10498 c92efa57-630b-4861-b058-cf58834340f0
 2013-09-28 23:32:46 +00:00
ccavazzoni 8b9c1a54d0 - more Axel patches for LAMMPS and QE integration 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10493 c92efa57-630b-4861-b058-cf58834340f0
 2013-09-27 14:37:51 +00:00
ccavazzoni 8b8c194ef7 adding explicit communicator in "mp" cals 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10487 c92efa57-630b-4861-b058-cf58834340f0
 2013-09-26 20:49:59 +00:00
ustcscgyer c009e5660e Setting if_dft_spectrum=.true. one could calculate the dft spectrum, or somehow called KS spectrum which is defined as: 
1. Transition energy is exactly the energy difference between two KS orbitals
2. Transition strength is |<c|r|v>|**2 * \omega

How to use?
1. run turbo_davidson.x with if_dft_spectrum=.true. . you will have a file called ${prefix}-dft.eign
2. run turbo_spectrum.x with td='david', and eign_file="${prefix}-dft.eigen"

This calculation should be very fast. The dorminant calculation cost is lr_calc_R. 



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10444 c92efa57-630b-4861-b058-cf58834340f0
 2013-08-22 14:44:22 +00:00
giannozz 3577502a1e make.depend updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10414 c92efa57-630b-4861-b058-cf58834340f0
 2013-08-01 16:09:37 +00:00
ustcscgyer d61d070788 git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10405 c92efa57-630b-4861-b058-cf58834340f0 2013-07-30 07:56:55 +00:00
ustcscgyer da7399af27 git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10396 c92efa57-630b-4861-b058-cf58834340f0 2013-07-19 10:45:03 +00:00
ustcscgyer 411a2de744 git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10395 c92efa57-630b-4861-b058-cf58834340f0 2013-07-19 09:21:10 +00:00
ustcscgyer 588399c12a Improve time report 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10387 c92efa57-630b-4861-b058-cf58834340f0
 2013-07-16 15:04:31 +00:00
ustcscgyer 8675ac474a Improve the time report 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10386 c92efa57-630b-4861-b058-cf58834340f0
 2013-07-16 14:17:05 +00:00
ustcscgyer d06c840413 Improve the time report 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10385 c92efa57-630b-4861-b058-cf58834340f0
 2013-07-16 13:28:46 +00:00
ustcscgyer 768a049771 Improve the time report 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10380 c92efa57-630b-4861-b058-cf58834340f0
 2013-07-12 11:12:36 +00:00
ustcscgyer 356f54ae64 Improve the time report 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10378 c92efa57-630b-4861-b058-cf58834340f0
 2013-07-12 10:07:48 +00:00
ustcscgyer 4d6b563551 git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10374 c92efa57-630b-4861-b058-cf58834340f0 2013-07-11 11:14:45 +00:00
ustcscgyer ada760349f git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10342 c92efa57-630b-4861-b058-cf58834340f0 2013-07-02 10:52:00 +00:00
ustcscgyer 39378cd295 In the turbo_davidson: 
Since right now we have little knowledge about how to choose a proper
threshold for the convergence, when the converge arrives 10*conv_thr 
a quasi-converged output is printed out, so user could compare the 
quasi-converged plot with the later converged one in order to decide 
if he can use a larger threshold for the next calculation. 



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10341 c92efa57-630b-4861-b058-cf58834340f0
 2013-07-01 16:44:13 +00:00
ustcscgyer 17a880264b Add time report during the iteration to turbo_davidson. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10340 c92efa57-630b-4861-b058-cf58834340f0
 2013-07-01 12:02:24 +00:00
ccavazzoni a24db0aa2e - syntax error fix (missing variable dffts) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10336 c92efa57-630b-4861-b058-cf58834340f0
 2013-06-25 22:42:46 +00:00
spigafi 49002298d3 - fix for task groups 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10334 c92efa57-630b-4861-b058-cf58834340f0
 2013-06-24 13:15:20 +00:00
ustcscgyer b93677aeab Changes to make davidson input less confusingw 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10333 c92efa57-630b-4861-b058-cf58834340f0
 2013-06-24 09:45:35 +00:00
ustcscgyer 3700ab0b75 1. Another choice of incresing the calculation speed by burning more memeory is available by using the parameter poor_of_ram2 
2. It is now possible to discharge the basis set when it arrives its maximum size, at this  moment discharging involves 4*num_eign times
of lr_apply_lanczos which is not slow, but may not be so satisfying for some very time consuming calculation, for instatnce hybrid
functionals for big systems. A better way of doing it may be considered in the future.

3. Turbo_spectrum is now camparable with Turbo_davidson.



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10321 c92efa57-630b-4861-b058-cf58834340f0
 2013-06-17 11:06:08 +00:00
ustcscgyer 96c0db928d There's some machine related syntax error in the last update. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10320 c92efa57-630b-4861-b058-cf58834340f0
 2013-06-14 12:46:31 +00:00
ustcscgyer db54c7e51e An update has been done to turbo_spectrum so now it can 
take the output from turbo_davidson and re-calculate the spectrum 
with different broadenings. 



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10319 c92efa57-630b-4861-b058-cf58834340f0
 2013-06-14 12:16:18 +00:00
ustcscgyer 185fe520d1 A text mistake happened in the last update. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10318 c92efa57-630b-4861-b058-cf58834340f0
 2013-06-14 09:27:54 +00:00
ustcscgyer 8d2653971a A document about the INPUT of davidson is added. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10317 c92efa57-630b-4861-b058-cf58834340f0
 2013-06-13 11:50:29 +00:00
ustcscgyer 48a47195cc A significant optimization of the RAM use has been done for turbo_davison. 
For NCPP, memory requirement is reduced to 1/3 ;
while for USPP, it's reduced to 2/3.

There's another option to reduce the ram use of USPP by another factor of 2 by
setting poor_of_ram=.true., so it requires the same ram as NCPP. The price that
one has to pay is to increase the time of calculation because one has to calculate
s*basis every time one needs it instead of storing all the s*basis vectors. The
induced calcualtion can be neglectable when the size of subspace is small,
but it increases rapidly when the size of subspace is big. For example, when the
size of subspace is about 200, the cal_bec and s_psi calculation will spend more 
than half of the whole calculation time. So think it three times before deciding 
how to choose.



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10316 c92efa57-630b-4861-b058-cf58834340f0
 2013-06-13 11:49:46 +00:00
ustcscgyer 167ac6bce3 Report possible RAM use in order to help users to modify the input. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10307 c92efa57-630b-4861-b058-cf58834340f0
 2013-06-10 11:18:49 +00:00
ustcscgyer b1dbea44fe Example of davidson was not successfully added in the last version 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10268 c92efa57-630b-4861-b058-cf58834340f0
 2013-05-23 08:52:23 +00:00
ustcscgyer fab5140843 An example of Davidson is added to the TD directory 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10265 c92efa57-630b-4861-b058-cf58834340f0
 2013-05-22 16:53:00 +00:00
ustcscgyer 347511999b Replacing routine DGEEV with DGEEVX for solving matrice. This is because DGEEV has 
problems of compatibility in LAPACK and ESSL while DGEEVX doesn't (hopefully) have 
this problem.



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10264 c92efa57-630b-4861-b058-cf58834340f0
 2013-05-22 12:25:33 +00:00
ustcscgyer 8df8f10080 Print out info for Lanczos 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10262 c92efa57-630b-4861-b058-cf58834340f0
 2013-05-20 13:00:30 +00:00
giannozz 0485eefb87 make.depend in TD-DFPT updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10259 c92efa57-630b-4861-b058-cf58834340f0
 2013-05-19 10:34:57 +00:00
ustcscgyer 799993e0b4 In this version quite big changes are made and many new features are added: 
1. Two main big features Pseudo-Hermitian and Davidson-like diagonalization are implemented.
2. Due to the implementation of new features some changes are made regarding reading in and parameter settings, some new files are also created.
3. Among all the changes a quite big one is in the Lanczos.f90 . In the past the first iteration is treated alone and then the iteration starts from
the second iteration. This brings many troubles to Pseudo-Hermitian algorithm. In order to make two methods coexist and look neat in the code, some
changes are made in the iteration structure. Please read the code carefully in order to adapt the new structure before editting Lanczos.f90 .
4. In order to make the code more readable, the code to convert one super vector to its S* is sealed in a routine called lr_apply_s. 
5. Some bugs related to virt read are fixed. 
6. Due to the new structure of the iteration, the charge_response and project calculation may be not reliable. Some work needs to be done in order to 
adapt them with the new structure. At this moment, if these calculations are needed, please use previous version of the code, or use turbo_davidson
in this version instead. By the way, now we have Davidson method, why would you want to calculate the property of a single excitation with Lanczos ? 

  


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10258 c92efa57-630b-4861-b058-cf58834340f0
 2013-05-17 14:29:24 +00:00
giannozz 1034059579 Re-adding exx_restart, used in TDDFPT: initialization of exx stuff is 
more complex than expected


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10213 c92efa57-630b-4861-b058-cf58834340f0
 2013-05-01 12:23:05 +00:00
giannozz 3a55c515ca exx_restart no longer existing 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10212 c92efa57-630b-4861-b058-cf58834340f0
 2013-05-01 10:53:06 +00:00
giannozz d6f0c24900 Variable "swfcatom" moved out of module "ldaU" into module "basis". The 
latter moved to a separate file called "atomic_wfc_mod.f90". It is slightly 
confusing right now but it will be cleaned up later. No real changes.
More OpenMP parallelization of Hubbard force calculation.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10209 c92efa57-630b-4861-b058-cf58834340f0
 2013-04-30 18:09:31 +00:00
giannozz e8a703c6cd There was a name conflict in the previous commit 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10190 c92efa57-630b-4861-b058-cf58834340f0
 2013-04-26 15:16:41 +00:00
giannozz bd1f333e47 LDA+U initialization moved out from routine setup.f90 into the lda+U module, 
together with lda+U variables extracted from pwcom.f90; stored in a separate 
ldaU.f90 file. Added a yet unused variable "is_hubbard". make.depend update. 
Lot of noise but nothing substantial. 


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10169 c92efa57-630b-4861-b058-cf58834340f0
 2013-04-19 14:14:42 +00:00
giannozz b1e79695a1 There is (since a long time) a dangerous confusion in the definition of 
"nwordwfc". In PW/ it is "the number of complex words in wavefunctions";
in PP it is twice that much. The first definition is the one used in the
"buffer" stuff for I/O; the second definition is the "historic" one, used
for the old diropn/davcio stuff. One of these days I'll align everybody to
the first definition. Meanwhile, TDDFPT aligned to the new definition.
Please check for collateral damages.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10064 c92efa57-630b-4861-b058-cf58834340f0
 2013-03-18 16:23:02 +00:00
obm ab9648a7c2 io_level (which is used for EXX related open_buffer file reading scheme) was 
not declared properly.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10057 c92efa57-630b-4861-b058-cf58834340f0
 2013-03-14 09:37:08 +00:00
giannozz 2a4b284d07 Changed the "open_buffer" call. It is no longer needed to specify the 
maximum number of record. Better to specify with a flag if writing to a
RAM buffer than using tricks such as negative units. BEWARE: may break 
things *but it shouldn't)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10056 c92efa57-630b-4861-b058-cf58834340f0
 2013-03-13 21:17:31 +00:00
giannozz 2f1d6fe097 Numeric constant given a name (ry_to_ghz) and moved to constants.f90; 
make.depend updated; misc. minor things


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10015 c92efa57-630b-4861-b058-cf58834340f0
 2013-02-26 10:03:47 +00:00
giannozz c44dd0535d Further attempt of a I/O cleanup. BEWARE: it may break a number of things. 
1) wfc_dir is always set to something sensible: either its value or tmp_dir
2) files containing wavefunctions and the like in pw.x are stored in wfc_dir,
   always; no need to save, modify, reset tmp_dir
3) with the exception of TDDFPT, all other codes do not read wfc_dir. Thus,
   wfc_dir is set to tmp_dir by read_file(), since in any case it is where 
   it is looking for wavefunctions
4) TDDFPT reads and uses wfc_dir; for the time being, wfc_dir is set to
   either its value or to "undefined", in order to keep compatibility with 
   its usage in TDDFPT. The setting is done AFTER read_file is called
May or may not work. I hope it does.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9965 c92efa57-630b-4861-b058-cf58834340f0
 2013-02-12 16:42:54 +00:00
sbinnie efdc49101d Modification required to check_pw.tcl, after the slight change to PWscf output in recent commits. Also an erroneously comitted test output meant the CH4-BOND test was never fully completed (a supplied output was compared to a supplied reference and funnily enough they were always the same...) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9948 c92efa57-630b-4861-b058-cf58834340f0
 2013-02-06 15:20:47 +00:00
sbinnie 97e9ae7e89 Big clean and refactor of lr_main.f90 and lr_charg_resp.f90. Hopefully lr_main should be easier to follow now along with lr_charge_resp. More cleaning of redundant variables to come. Also added in up-to-date GPL headers where they were wrong/missing. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9938 c92efa57-630b-4861-b058-cf58834340f0
 2013-02-05 15:30:16 +00:00
sbinnie 32f1e16c45 Merged espresso-BANDS into trunk. All the changes are the introduction of EXX into turboTDDFT. Some files in trunk seemed to have gained erroneous (and blank) svn:merginfo tags. These have been removed. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9910 c92efa57-630b-4861-b058-cf58834340f0
 2013-01-31 16:03:51 +00:00
sbinnie b9bc157089 turboTDDFPT Documentation updated and converted to QE standard format. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9903 c92efa57-630b-4861-b058-cf58834340f0
 2013-01-30 15:28:28 +00:00
giannozz 13da1bb8f4 Added check to input as suggested - untested 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9672 c92efa57-630b-4861-b058-cf58834340f0
 2012-11-27 10:13:37 +00:00
giannozz 6f7c3830d7 make.depend and scrpt generating them updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9573 c92efa57-630b-4861-b058-cf58834340f0
 2012-10-24 14:31:17 +00:00
sbinnie 3366b68ccd Task groups enabled for turbo_tddfpt. Some limitations still exist. Only availible when using gamma tricks. Also not availible if the groundstate wavefunction includes virtual states. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9500 c92efa57-630b-4861-b058-cf58834340f0
 2012-10-09 16:38:19 +00:00
sbinnie 097f3f1e62 Added error trap to turbo_tddfpt to catch a change in the number of band groups between pw.x and turbo_lanczos.x . 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9499 c92efa57-630b-4861-b058-cf58834340f0
 2012-10-09 15:31:38 +00:00
sbinnie c993a5c5f4 Minor bug in TDDFPT. revc0_all mistakenly given the size of the potential grid, not the smooth grid. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9492 c92efa57-630b-4861-b058-cf58834340f0
 2012-10-08 15:09:17 +00:00
spigafi ddbf9dda3a More flexible makefile 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9459 c92efa57-630b-4861-b058-cf58834340f0
 2012-09-29 13:10:19 +00:00
giannozz b9120808a1 New variable lorbm was missing in input_parameters 
make.depend updated


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9457 c92efa57-630b-4861-b058-cf58834340f0
 2012-09-29 10:57:15 +00:00
sbinnie 41246be616 General clean-up of TDDFT routines. Some work courtesy of Iurii Timrov 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9439 c92efa57-630b-4861-b058-cf58834340f0
 2012-09-20 09:54:04 +00:00
ccavazzoni 67f3adb4c8 - new dependencies 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9230 c92efa57-630b-4861-b058-cf58834340f0
 2012-07-26 15:39:30 +00:00
giannozz a2d83d7ab7 Added ColorCalculator by Ge Xiaochuan. Not sure whether it works 
(it doesn't for me)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9083 c92efa57-630b-4861-b058-cf58834340f0
 2012-06-15 13:31:21 +00:00
giannozz ea6348bae2 TDDFPT was not honoring ESPRESSO_TMPDIR environment variable 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9067 c92efa57-630b-4861-b058-cf58834340f0
 2012-06-08 08:56:14 +00:00
giannozz c9e4a1da4f Misc minor fixes: obsolete reference to libsolvent removed; module 
"solvent" removed from dependencies; make.depend updated; cleanup


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8925 c92efa57-630b-4861-b058-cf58834340f0
 2012-04-25 12:46:47 +00:00
sbinnie 0869941870 Removed f_defs.h from TDDFPT. Fixed one instance of cmplx() called without kind=dp. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8898 c92efa57-630b-4861-b058-cf58834340f0
 2012-04-17 11:42:56 +00:00
sbinnie 1c8013a632 Some of the BLAS calls in TDDFPT were using mixed syntax (F90 arrays being passed to an F77 subroutine). This probably causes performance degredation and is certainly not needed. These have now been changed. The BLAS calls in lr_calc_dens have been replaced with more maintainer friendly F90 array operations. 
Thanks to Paolo Giannozzi for pointing this out.

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8897 c92efa57-630b-4861-b058-cf58834340f0
 2012-04-17 10:28:23 +00:00
sbinnie 94bc27dba4 Removed doubled zcopy call in lr_lanczos. Spotted by Kuilin Lu. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8896 c92efa57-630b-4861-b058-cf58834340f0
 2012-04-17 09:00:48 +00:00
giannozz e918f13dff Questionable treatment of the case with |beta| very small. Modified 
upon suggestion by Kuilin Lu


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8894 c92efa57-630b-4861-b058-cf58834340f0
 2012-04-16 13:39:19 +00:00
marsamos f5f506651f update make.depend 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8851 c92efa57-630b-4861-b058-cf58834340f0
 2012-04-04 12:35:19 +00:00
sbinnie 2ed589a3a8 Implemented the max_seconds option in turboTDDFT. The code will now exit gracefully after a given amount of wall time has elapsed saving *all* of the Lanczos coeffs generated to that point. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8813 c92efa57-630b-4861-b058-cf58834340f0
 2012-03-22 16:37:27 +00:00
sbinnie 0f0bb8beeb Fixed recently introduced bug in the TDDFPT/Example output checking script. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8812 c92efa57-630b-4861-b058-cf58834340f0
 2012-03-22 16:26:25 +00:00
obm 44da73bd3b An additional example for TDDFPT. Analysis of softening in a set of degenerate bonds. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8699 c92efa57-630b-4861-b058-cf58834340f0
 2012-02-21 13:03:32 +00:00
sbinnie a77d16bc27 Fixed check_pw.tcl for the case of EXX calculations. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8676 c92efa57-630b-4861-b058-cf58834340f0
 2012-02-17 18:06:55 +00:00
giannozz 38e798eed7 h_psiq hack: I think it is preferrable to give to igkq the correct value 
in the external loop over k-points, rather than passing it as an argument.
Just two lines in TD-DFPT needed. Routine commutator_Hx_psi, used only by
linear-response code, moved to PHonon: no reason to have it in PW


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8659 c92efa57-630b-4861-b058-cf58834340f0
 2012-02-15 20:31:07 +00:00
giannozz 4de42518ea No reason to have both __PARA and __MPI preprocessing options: they have the same meaning. __MPI is more explicit, so I am keeping it 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8572 c92efa57-630b-4861-b058-cf58834340f0
 2012-02-02 22:12:26 +00:00
sbinnie dcecdc628f Bugfix for turbo_spectrum.x . components of chi_n_m now correctly labelled in output even if only a singe component is calculated. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8535 c92efa57-630b-4861-b058-cf58834340f0
 2012-01-27 12:57:49 +00:00
sbinnie 9e2645c8ad Reference output for the TDDFPT examples regenerated due to numerical differences introduced in commit 8361. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8443 c92efa57-630b-4861-b058-cf58834340f0
 2012-01-13 16:30:22 +00:00
giannozz 2065ba3e67 Real-space calculation of S*psi moved from where it shouldn't be (inside 
iterative diagonalization) to where it should be (in the s_psi routine).
This is completely harmless for PW, but it could break TDDFPT (it 
shouldn't if the latter is properly written, though). I haven't noticed 
any major problem in TDDFPT, though


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8433 c92efa57-630b-4861-b058-cf58834340f0
 2012-01-12 08:49:57 +00:00
marsamos c2e12b5734 dir structure for PP changed 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8404 c92efa57-630b-4861-b058-cf58834340f0
 2012-01-09 10:02:08 +00:00
marsamos 59d6818a9b PW/src PW/tools compiling makedeps updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8335 c92efa57-630b-4861-b058-cf58834340f0
 2011-12-14 17:33:33 +00:00
sbinnie 46d7a13196 Some tidying of the input parser and setup routines in TDDFPT. Also moved all of the input sanity checks to a dedicated routine. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8333 c92efa57-630b-4861-b058-cf58834340f0
 2011-12-14 15:30:35 +00:00
sbinnie 250de74ce6 Updates print_clock_lr. Also included a call to environment_end so TDDFPT now exits in the QE way. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8274 c92efa57-630b-4861-b058-cf58834340f0
 2011-11-22 14:19:29 +00:00
sbinnie a423663e90 Added error trap for turbo_lanczos.x if attempting to use it with a different number of processors than pw.x without wf_collect=.true. 
The previous behaviour was to blithly continue and generate garbage.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8248 c92efa57-630b-4861-b058-cf58834340f0
 2011-11-16 14:04:48 +00:00
sbinnie 197543740b Fixed bug in turbo_lanczos.x . Restarts of polarizations other than ipol=1 or ipol=4 wern't working properly due to buggy test_restart routine. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8187 c92efa57-630b-4861-b058-cf58834340f0
 2011-10-07 14:02:41 +00:00
marsamos 2496b745bd PH re-structured. PH Now called PHonon, D3 and Gamma moved to dir PHonon 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8158 c92efa57-630b-4861-b058-cf58834340f0
 2011-09-21 13:43:24 +00:00
marsamos f4fc532426 changed Makefiles for dir that depends on PH 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8114 c92efa57-630b-4861-b058-cf58834340f0
 2011-08-26 09:57:08 +00:00
marsamos 36a8527ccd small fix on TDDFPT main Makefile $@ instead of TLDEPS=all 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8064 c92efa57-630b-4861-b058-cf58834340f0
 2011-08-09 12:28:51 +00:00
sbinnie 1deb40c8d8 Reverting commit 7984. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7985 c92efa57-630b-4861-b058-cf58834340f0
 2011-07-17 17:56:31 +00:00
sbinnie 45bf74d61b Changed evc to pointer type to allow more efficient memory usage in TDDFPT. Results produced by PHONON and PWSCF unaffected. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7984 c92efa57-630b-4861-b058-cf58834340f0
 2011-07-17 16:07:42 +00:00
ccavazzoni 8040dea31d - grid data structure merged with the fft data structure. 
Now all variables regarding real space grid, fft and 
  their parallelization are contained into the objects:
  dfftp (dense grid) 
  dffts (smooth grid)



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7973 c92efa57-630b-4861-b058-cf58834340f0
 2011-07-14 22:14:15 +00:00
sbinnie 22a99438d1 Commit 7961 introduced some >132 char lines in the TDDFPT code which gfortran chokes on. Lines reduced to a more reasonable length. 
TDDFPT has a large number of lines that are too long, this will be tidied in a future commit.

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7967 c92efa57-630b-4861-b058-cf58834340f0
 2011-07-11 16:43:37 +00:00
ccavazzoni 930828018e - real space grid variables (nr1, nr2, ecc...) substituted by a data type. 
Further changes will follow in order to reduce dependencies and 
  duplicate variables (especially with dfft data structure) 
  


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7961 c92efa57-630b-4861-b058-cf58834340f0
 2011-07-10 20:56:44 +00:00
marsamos 708a6b0e87 trimcheck ok inside TDDFPT. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7929 c92efa57-630b-4861-b058-cf58834340f0
 2011-07-04 15:48:08 +00:00
marsamos f83cfca2a0 open_input_file modified to automatically detect xml. There is no nedd 
for arg -xmlinput now.
all routines calling find_free_unit or trimcheck have been
modified. 


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7926 c92efa57-630b-4861-b058-cf58834340f0
 2011-07-04 15:27:16 +00:00
sbinnie fc0cd98521 Merge lr_adddvepsi_us_[gamma,k] with adddvepsi_us. Required some minor interface changes to the latter so calls in VdW and PHONON updated. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7909 c92efa57-630b-4861-b058-cf58834340f0
 2011-06-25 23:39:36 +00:00
sbinnie e71624dc8a Missing mpi USE statements. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7908 c92efa57-630b-4861-b058-cf58834340f0
 2011-06-25 23:18:08 +00:00
sbinnie d946f4f8ac Rebase of lr_dvpsi_e with respect to dvpsi_e in PHONON. Lots of duplicate/obselete code that is 
now better served by calling routines like commutator_Hx_psi. Gamma point case added to
commutator_Hx_psi to facilitate this.

Testing shows gamma point results from turbo_lanczos.x
unaffected to within machione precision by this commit. K-point version looks fine to me, but
still hasnt been extensivly tested anyway.

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7907 c92efa57-630b-4861-b058-cf58834340f0
 2011-06-25 17:56:27 +00:00
sbinnie 5ccd7cbdea Fixed small bug in k-point version of sm1_psi introduced in commit 6307. Already allocated array was having ALLOCATE called on it. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7905 c92efa57-630b-4861-b058-cf58834340f0
 2011-06-25 13:13:05 +00:00
sbinnie 157544a171 Merged lr_cgsolve_all and cgsolve_all. Also updated TDDFPT Makefile and make.depend to reflect this and the last two commits. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7874 c92efa57-630b-4861-b058-cf58834340f0
 2011-06-15 17:37:31 +00:00
sbinnie 7d32229920 Merging lr_ch_psi_all and ch_psi_all. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7873 c92efa57-630b-4861-b058-cf58834340f0
 2011-06-15 15:53:33 +00:00
sbinnie 7c9855ab8f There is lots of code duplication between ph.x and turbo_lanczos.x . Merging h_psiq and lr_h_psiq. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7871 c92efa57-630b-4861-b058-cf58834340f0
 2011-06-15 15:04:11 +00:00
sbinnie 4c0d58487a Added the CPC paper to the TDDFPT documentation 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7848 c92efa57-630b-4861-b058-cf58834340f0
 2011-06-09 14:14:31 +00:00
obm b5fc64a6aa Limited Scalapack support. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7838 c92efa57-630b-4861-b058-cf58834340f0
 2011-06-07 20:55:20 +00:00
obm 8901fab9c8 Bugfix: Uninitialised variable (?). 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7783 c92efa57-630b-4861-b058-cf58834340f0
 2011-05-16 13:06:06 +00:00
obm 59335bff73 My name is added to authors list 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7772 c92efa57-630b-4861-b058-cf58834340f0
 2011-05-13 07:52:55 +00:00
obm 5f700de0c6 Modernizing the PH code interface. This update: 
1) Hopefully fixes a strange nlcc misbehaviour  
2) Various misbehaviour (k points + gga?)
3) Did I mention I am considering a ALSDA implementation? 
Passed minimum testing



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7769 c92efa57-630b-4861-b058-cf58834340f0
 2011-05-12 12:13:52 +00:00
sbinnie 3ae08d89ae Improving code readability: Removed some of the more verbose output options from TDDFPT code. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7739 c92efa57-630b-4861-b058-cf58834340f0
 2011-05-03 14:52:33 +00:00
sbinnie a5c1955fd0 Improving code readability: ran src-normal on the TDDFPT src. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7738 c92efa57-630b-4861-b058-cf58834340f0
 2011-05-03 13:47:30 +00:00
sbinnie c1587b2e40 Fixed omission from patch 7732 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7733 c92efa57-630b-4861-b058-cf58834340f0
 2011-05-02 15:46:23 +00:00
sbinnie f4133c0d63 Alterations to turbo_lanczos.x deallocating unused arrays earlier. This should reduce the memory footprint of the turbo_lanczos code. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7732 c92efa57-630b-4861-b058-cf58834340f0
 2011-05-02 14:32:58 +00:00
giannozz fe53720dd9 Lines should not exceed the standard length of 132 characters 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7655 c92efa57-630b-4861-b058-cf58834340f0
 2011-04-03 15:34:44 +00:00
marsamos f2ab091abe add reference articles to TD-DFPT README. To be checked by TDDFPT developers. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7625 c92efa57-630b-4861-b058-cf58834340f0
 2011-03-28 12:46:22 +00:00
obm 858ae0ff41 Text files explaining the input parameters 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7569 c92efa57-630b-4861-b058-cf58834340f0
 2011-03-11 13:14:27 +00:00
obm 7f8b716e15 Limited support to disk_io fine control like in pwscf. Currently only 'reduced' 
is supported, which prevents any restart file to be written on disk. Will
definetely work more on that


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7568 c92efa57-630b-4861-b058-cf58834340f0
 2011-03-11 11:42:15 +00:00
obm b4445aa835 1)Partial restart (i.e. read d0psi, but don't restart lanczos) now possible, useful for charge response 
2)Test restart looks outdir after wfcdir for d0psi files before giving up (wfcdir still has priority)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7557 c92efa57-630b-4861-b058-cf58834340f0
 2011-03-09 14:31:22 +00:00
obm 1d7c3ba01f Bug reported by Ralph Gebauer: revc0 should be on smooth real space grid 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7546 c92efa57-630b-4861-b058-cf58834340f0
 2011-03-04 14:48:01 +00:00
obm 34be833e7d Some non-critical changes before 4.3. These changes are non-final. Please 
consult S.Baroni or R.Gebauer


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7544 c92efa57-630b-4861-b058-cf58834340f0
 2011-03-04 10:08:08 +00:00
obm 19cc48cb43 Small bug fix: When the user inputs a higher number of steps without extrapolation method mentioned, the request will be ignored 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7540 c92efa57-630b-4861-b058-cf58834340f0
 2011-03-02 12:42:00 +00:00
sbinnie c2df30f057 Changed turbo_spectrum (TDDFPT) so that it now takes its constants from constants module. Added EVTONM and RYTONM to constants module defined using NIST values. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7518 c92efa57-630b-4861-b058-cf58834340f0
 2011-02-23 14:18:45 +00:00
giannozz 3d7f2a1c68 Compilation problem after recent task group changes - check removed 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7442 c92efa57-630b-4861-b058-cf58834340f0
 2011-01-26 12:28:21 +00:00
obm 0ac72fcd25 Nasty bug preventing restart 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7414 c92efa57-630b-4861-b058-cf58834340f0
 2011-01-18 13:25:13 +00:00
obm a73dcadf1a incomplete file corrected 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7387 c92efa57-630b-4861-b058-cf58834340f0
 2011-01-07 13:23:25 +00:00
obm 45f3de2b50 1)XLF compiler handling write statement in an unexpected problem fixed (again, 
does anyone know how to test xlf compilers in a non-ibm machine? Or better yet
do we have access to one (even obsolote) ibm machine for such tests as
developers?)
2)Somehow my personal modifications to make.sys in examples got pushed into cvs
it was already corrected (thanks), I just added some comments.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7386 c92efa57-630b-4861-b058-cf58834340f0
 2011-01-07 12:56:45 +00:00
giannozz 3ee0e520b6 More variable unification: module gvecs and gsmooth merged (new name: gvecs), 
module gvect, gvecp, reciprocal_vectors merged (new name: gvect)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7348 c92efa57-630b-4861-b058-cf58834340f0
 2010-12-24 10:19:22 +00:00
giannozz f721bfb619 Bad changes slipped in yesterday's commit 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7345 c92efa57-630b-4861-b058-cf58834340f0
 2010-12-23 07:33:00 +00:00
giannozz df160c95f3 Variable ecutwfc moved from "gvect" to "wvfct" 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7341 c92efa57-630b-4861-b058-cf58834340f0
 2010-12-22 21:44:25 +00:00
obm d90d7c4cb9 Update of CH4-PR example due to new changes 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7328 c92efa57-630b-4861-b058-cf58834340f0
 2010-12-20 13:58:57 +00:00
obm 2bcc009015 SiH4 Reference update 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7327 c92efa57-630b-4861-b058-cf58834340f0
 2010-12-20 13:49:26 +00:00
obm a35dc07971 CH4 Example reference correction 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7326 c92efa57-630b-4861-b058-cf58834340f0
 2010-12-20 13:48:22 +00:00
obm d93f791b5a Although strickly a serial code, the tddfpt pp now can be called using mpirun 
with any number of cpus threads whatnot. A simple warning message warns the
user that all those will go to waste under a mpi_barrier.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7325 c92efa57-630b-4861-b058-cf58834340f0
 2010-12-20 13:47:44 +00:00
obm e7e86daf5e Last minute non-critical touches to TDDFPT 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7324 c92efa57-630b-4861-b058-cf58834340f0
 2010-12-20 12:07:11 +00:00
obm c8ccfdfcea beta_gamma_z_prefix in second stage now optional 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7310 c92efa57-630b-4861-b058-cf58834340f0
 2010-12-15 18:44:54 +00:00
obm 6c17c6960f XLF bug fixed 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7306 c92efa57-630b-4861-b058-cf58834340f0
 2010-12-14 11:35:39 +00:00
obm acaf139724 charge_response =1 and =2 swapped 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7292 c92efa57-630b-4861-b058-cf58834340f0
 2010-12-09 14:38:54 +00:00
obm 3d37625e9d lr_post is no longer requested unless charge response is 2 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7291 c92efa57-630b-4861-b058-cf58834340f0
 2010-12-09 09:18:35 +00:00
obm a42e889c70 Units and output convention fixes 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7290 c92efa57-630b-4861-b058-cf58834340f0
 2010-12-08 11:28:32 +00:00
giannozz 473a19205a All references to EE/ subdirectory and to libraries in Multigrid/ removed. 
Calls to variables and routines in EE/ commented, for the time being.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7226 c92efa57-630b-4861-b058-cf58834340f0
 2010-11-18 15:49:00 +00:00
giannozz 08d96590f9 More merge of grid dimensions: 
1) variables nrxx, nr[123][x] moved from gvect to grid_dimensions
2) when the FFT descriptor, fdfftp, is presewnt, values contained
   in the descriptor are used instead
Beware unintended side effects.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7167 c92efa57-630b-4861-b058-cf58834340f0
 2010-10-26 08:28:22 +00:00
giannozz 77648909ed Variable nrxxs removed from module gvect. Either the value in module 
smooth_grid_dimensions or in dffts%nnr is used instead. Lots of changes
but nothing substantial. Beware unintended side effects


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7164 c92efa57-630b-4861-b058-cf58834340f0
 2010-10-24 08:05:12 +00:00
obm 56eac86fe4 Improved restart behaviour 
It was not a good idea to write restart files in wfc_dir at all.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7158 c92efa57-630b-4861-b058-cf58834340f0
 2010-10-21 09:59:00 +00:00
obm dcbb765a82 Stupid workaround for stupid linker of IBM which is unable to solve cyclic 
dependency of rgen.f90 between QEMODS and PWOBJS


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7155 c92efa57-630b-4861-b058-cf58834340f0
 2010-10-20 12:53:59 +00:00
obm 0629faf91f Bugfix for wfc_dir 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7141 c92efa57-630b-4861-b058-cf58834340f0
 2010-10-13 13:13:06 +00:00
obm 6938cf2bfe TDDFPT now supports wfc_dir 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7131 c92efa57-630b-4861-b058-cf58834340f0
 2010-10-11 14:48:53 +00:00
giannozz b41ba40564 Harmonization of FFT grid variables with CP: 
nrx1, nrx2, nrx3 => nr1x, nr2x, nr3x
  nrx1s,nrx2s,nrx3s=> nr1sx,nr2sx nr3sx


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7091 c92efa57-630b-4861-b058-cf58834340f0
 2010-09-18 16:48:39 +00:00
obm 88e1ea34a2 TDDFPT: An example on how to calculate projection and charge response. Highly untested, written on the go. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7086 c92efa57-630b-4861-b058-cf58834340f0
 2010-09-12 21:45:23 +00:00
giannozz 893be56652 removal of unused variables 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7069 c92efa57-630b-4861-b058-cf58834340f0
 2010-09-02 10:21:40 +00:00
giannozz 8ca288e338 More minor changes - version number changed to "> 4.2" 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7051 c92efa57-630b-4861-b058-cf58834340f0
 2010-08-31 13:17:07 +00:00
giannozz 9291d3d344 Ooops...something was still missing 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7049 c92efa57-630b-4861-b058-cf58834340f0
 2010-08-31 05:07:39 +00:00
giannozz f2f3cae392 Final cft3/cft3s => fwfft/invfft conversion 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7048 c92efa57-630b-4861-b058-cf58834340f0
 2010-08-31 04:57:51 +00:00
marsamos 31bb050a09 test lock 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7047 c92efa57-630b-4861-b058-cf58834340f0
 2010-08-31 04:51:24 +00:00
marsamos 0239e4215e test cvs lock 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7046 c92efa57-630b-4861-b058-cf58834340f0
 2010-08-31 04:50:50 +00:00
obm 22842ec988 Mixup in sign convention. Fixed. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6973 c92efa57-630b-4861-b058-cf58834340f0
 2010-08-17 09:54:16 +00:00
obm 99b6b6e4c2 Small bugfix 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6972 c92efa57-630b-4861-b058-cf58834340f0
 2010-08-16 19:54:07 +00:00
obm 2f657be02c Some bugfixes 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6961 c92efa57-630b-4861-b058-cf58834340f0
 2010-08-12 07:35:43 +00:00
obm 77a48bf1ca one more consequence of a bug 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6959 c92efa57-630b-4861-b058-cf58834340f0
 2010-08-07 13:57:13 +00:00
obm bbbd13ea62 Different output units are now supported, bugfixes 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6958 c92efa57-630b-4861-b058-cf58834340f0
 2010-08-07 13:55:12 +00:00
obm 76a1044223 An experimental procedure for dumping ppm that contain the absorbtion spectra and the perceived color. 
The procedure was inspired by the wavelength to perceived color fits presented in
http://www.physics.sfasu.edu./astro/color/spectra.html


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6957 c92efa57-630b-4861-b058-cf58834340f0
 2010-08-05 14:07:27 +00:00
giannozz 81f9626ed5 Compilation problem in TDDFPT: add_paw_to_deeq no longer in module 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6888 c92efa57-630b-4861-b058-cf58834340f0
 2010-07-07 07:35:09 +00:00
obm 6b35637248 Live and learn: IBM XLF compilers have a different idea when storing arrays in text files 
this small patch enables inter-sytem operability


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6867 c92efa57-630b-4861-b058-cf58834340f0
 2010-06-25 20:55:27 +00:00
giannozz 7a187311db diropn moved from PW/ into module io_files (where it belongs). davcio also 
moved into file Modules/io_files.f90 but not inside module io_files. A better
place is in flib/ in my opinion. Removed dependency of CP upon PW. Lots of
changes but ne substantial or dangerous change.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6835 c92efa57-630b-4861-b058-cf58834340f0
 2010-06-13 11:29:12 +00:00
obm 5a145f7dba A slight feature improvement: The peak detector now reports the intensity too. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6817 c92efa57-630b-4861-b058-cf58834340f0
 2010-06-07 09:09:11 +00:00
obm 489a299192 Yet another small renmant from mixed up commits. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6799 c92efa57-630b-4861-b058-cf58834340f0
 2010-05-27 05:32:30 +00:00
obm 7e4fda766c Somehow an old development version got mangled with one of the main CVS updates. 
I think these small updates should contain the situation until I do a more through
check.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6782 c92efa57-630b-4861-b058-cf58834340f0
 2010-05-21 20:17:02 +00:00
obm d27c73611c More confusion handling 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6653 c92efa57-630b-4861-b058-cf58834340f0
 2010-04-20 16:11:12 +00:00
obm db69133ded Some comments and etc confusing users 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6652 c92efa57-630b-4861-b058-cf58834340f0
 2010-04-20 15:54:29 +00:00
obm c65d3fe4fc Removing undocumented/untested feature from test: Symmetry operations in calculating abs. coefficient. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6627 c92efa57-630b-4861-b058-cf58834340f0
 2010-04-15 13:07:26 +00:00
obm e642de2d17 Some small tidying up in TDDFPT post-processing 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6624 c92efa57-630b-4861-b058-cf58834340f0
 2010-04-13 14:41:06 +00:00
giannozz 015ced7203 More occurrences of nonstandard forms for "Quantum ESPRESSO" 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6618 c92efa57-630b-4861-b058-cf58834340f0
 2010-04-12 19:20:14 +00:00
obm 7feae5c061 towards RC3, response charge density is now split into two parts, one that results 
in the absorbtive part of the polarizability, and one that results in the dispersive part of the
polarizability. I think it is more useful this way.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6617 c92efa57-630b-4861-b058-cf58834340f0
 2010-04-12 14:32:23 +00:00
obm 8515505427 Towards RC3, try 1 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6616 c92efa57-630b-4861-b058-cf58834340f0
 2010-04-12 13:31:53 +00:00
obm 0f2452c6f9 Some more fine tune 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6614 c92efa57-630b-4861-b058-cf58834340f0
 2010-04-09 14:16:03 +00:00