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Author SHA1 Message Date
timrov 01bf571bd4 The TDDFPT module is no longer dependent on PHonon. All the dependencies were moved to LR_Modules. 
Further reunification of TDDFPT with the routines in LR_Modules can and should be done.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12183 c92efa57-630b-4861-b058-cf58834340f0
 2016-02-28 15:47:13 +00:00
timrov f68259ade0 Deleting the old copy of setqmod.f90 from PHonon 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12182 c92efa57-630b-4861-b058-cf58834340f0
 2016-02-28 14:07:43 +00:00
timrov 2673f7b421 Remove the dependence from the PHonon variable 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12179 c92efa57-630b-4861-b058-cf58834340f0
 2016-02-28 13:59:38 +00:00
timrov f1be423d66 Moved the variables dpqq and dpqq_so from "phus" to "lrus". 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12175 c92efa57-630b-4861-b058-cf58834340f0
 2016-02-28 13:04:42 +00:00
timrov a6e3e92c08 Update make.depend 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12174 c92efa57-630b-4861-b058-cf58834340f0
 2016-02-28 11:58:14 +00:00
timrov c21589f60e Removed some other dependencies of TDDFPT on PHonon variables (namely, units_ph -> lrwfc, iuwfc). 
While doing this, adapted the turboEELS code to use get_buffer instead of davcio.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12173 c92efa57-630b-4861-b058-cf58834340f0
 2016-02-28 11:56:59 +00:00
timrov 1b8c581d5f Moved parts of the PHonon code, which compute nbnd_occ and alpha_pv, 
from phq_setup.f90 to separate subroutines setup_nbnd_occ.f90 
and setup_alpha_pv.f90 in LR_Modules. The reason for this is always the same:
these parts of PH were duplicated eslewhere (in TDDFPT) and now it is
time to merge them and move to LR_Modules.
Also some small changes in TDDFPT: removing the dependencies on PH variables.



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12172 c92efa57-630b-4861-b058-cf58834340f0
 2016-02-28 10:58:15 +00:00
timrov 0bc6bc576f Remove the dependence of TDDFPT on the PH variable 'tmp_dir_phq' 
by creating a new variable 'tmp_dir_lr' in TDDFPT.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12169 c92efa57-630b-4861-b058-cf58834340f0
 2016-02-27 17:06:59 +00:00
timrov 157e732d14 Update make.depend 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12168 c92efa57-630b-4861-b058-cf58834340f0
 2016-02-27 16:35:42 +00:00
timrov 51c86d33ad Moved a part of the PHonon code (which computes the derivative of the XC potential) 
from the routine PHonon/PH/phq_setup.f90 to a new routine "setup_dmuxc.f90"
in LR_Modules. The reason for this action is that the same duplicated part of the
code was present in TDDFPT. Now both PHonon and TDDFPT use the same routine in
LR_Modules/setup_dmuxc.f90. 


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12167 c92efa57-630b-4861-b058-cf58834340f0
 2016-02-27 16:33:33 +00:00
timrov a289e4337e Update Makefile, make.depend and remove old copies of setup_dgc.f90 and compute_vsgga.f90 from PHonon/PH 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12166 c92efa57-630b-4861-b058-cf58834340f0
 2016-02-27 15:41:03 +00:00
timrov a82139b05a Minor changes 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12163 c92efa57-630b-4861-b058-cf58834340f0
 2016-02-27 15:24:59 +00:00
timrov 3c64d13f11 Deleting the routine lr_sm1_psi from TDDFPT and updating the Makefiles. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12158 c92efa57-630b-4861-b058-cf58834340f0
 2016-02-21 17:04:59 +00:00
timrov 8882c58dcd Restructured the lr_sm1_psi routine (which applies the S^-1 operator to psi) and splited it into two (for q=0 and q/=0). 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12156 c92efa57-630b-4861-b058-cf58834340f0
 2016-02-21 16:25:56 +00:00
timrov 495cc700c9 The phonon "mode" is no longer needed in the input for dv_of_drho. Some documentation. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12155 c92efa57-630b-4861-b058-cf58834340f0
 2016-02-21 11:29:59 +00:00
timrov 48fdd07972 Moved the call to the routine "addcore" out from the routine "dv_of_drho", 
in order to make dv_of_drho independent from the PHonon-specific routines.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12151 c92efa57-630b-4861-b058-cf58834340f0
 2016-02-20 18:39:27 +00:00
timrov 96e5da1539 Moved the "lrpa" variable from the module "control_ph" to the module "control_lr". 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12149 c92efa57-630b-4861-b058-cf58834340f0
 2016-02-20 17:34:35 +00:00
timrov 7effe72502 Merged the "nlcc_any" of the "nlcc_ph" module with the "nlcc_any" of the "uspp" module. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12148 c92efa57-630b-4861-b058-cf58834340f0
 2016-02-20 17:16:16 +00:00
timrov 5444a4fcf0 Update several other examples of TDDFPT 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12131 c92efa57-630b-4861-b058-cf58834340f0
 2016-02-14 17:20:02 +00:00
timrov c3069f51f9 Update the example of CH4 with time-dependent Hartree-Fock 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12130 c92efa57-630b-4861-b058-cf58834340f0
 2016-02-14 16:52:58 +00:00
timrov dc6637d5e4 Update the Examples of TDDFPT 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12129 c92efa57-630b-4861-b058-cf58834340f0
 2016-02-14 16:40:56 +00:00
timrov e229d98f56 Removed the routine "lr_dv_of_drho_eels", which was a modified duplicate of the PHonon routine "dv_of_drho.f90". Now the turboEELS code uses the original PHonon routine. Also removed the obsolete variables "eps" and "clfe". Slightly improved the readability of the routine "dv_of_drho.f90". 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12126 c92efa57-630b-4861-b058-cf58834340f0
 2016-02-14 14:27:41 +00:00
timrov c6747c3d2f Removed the option lr_periodic=.true. (i.e. when the perturbation has such a q that it is equal to G), which is not useful (two Lanczos chains are needed, which not at all a gain wrt to the implementation of perturbations with generic q). It was useful only at the early stages of the implementation of EELS in TDDFPT for testing purposes. Removed the routine "lr_read_wf_eels_periodic.f90", which was needed only when lr_periodic=.true. Also removed a very obsolete routine "lr_diagonalise.f90". 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12125 c92efa57-630b-4861-b058-cf58834340f0
 2016-02-14 13:50:34 +00:00
timrov 707e58243f TDDFPT routines, which compute the response density, now use the original PH routines, which allows us to delete the duplicated parts of the code. Some documentation of the PH routines. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12120 c92efa57-630b-4861-b058-cf58834340f0
 2016-02-14 12:41:19 +00:00
timrov 9849311bf5 In the previous commit I made a typo in the comment: "npw_k" indices were replaced by "ngk" (and not "nkg"). In the code the correct name was used. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12108 c92efa57-630b-4861-b058-cf58834340f0
 2016-02-09 14:45:31 +00:00
timrov 2d3a709671 Update of the TDDFPT codes: 1) Since the variable npw_k(:) was merged into nkg(:) in PW, 
the same is done in TDDFPT, 2) The indices igk are no longer written to the file 
(unit iunigk), but kept in memory in igk_k, as was done in PW 3) removal of variables 
which are not used.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12107 c92efa57-630b-4861-b058-cf58834340f0
 2016-02-09 14:31:51 +00:00
timrov 5fedf6b605 Update make.depend 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12105 c92efa57-630b-4861-b058-cf58834340f0
 2016-02-07 15:41:20 +00:00
timrov 6937dd5d57 Moved the debugging subroutines to a more logical place. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12104 c92efa57-630b-4861-b058-cf58834340f0
 2016-02-07 15:10:04 +00:00
giannozz f10901cc4a Indices of k+G for all k-points (igk_k) moved from module "realus" to a less 
illogical place: module "klist" containing information on k-points. Number 
of plane waves npw_k merged into pre-existing variable ngk. 
Important notes:
- in PWscf only the real-space calculation of <beta|psi> used those variables.
  It should still work but I haven't tested it
- in all other QE packages, only TDDFPT was using those variables. I made them
  pointing to the new ones. It seems to work, but please check
- any other code using those variables should be updated accordingly
- the file with indices (unit iunigk) is still written and it is still used, 
  but it is going to disappear soon: there is no longer any valid reason 
  not to store indices in memory


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12101 c92efa57-630b-4861-b058-cf58834340f0
 2016-02-05 16:56:27 +00:00
giannozz 13c8d6d5fb Missing comma in format 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12091 c92efa57-630b-4861-b058-cf58834340f0
 2016-02-03 10:01:23 +00:00
giannozz 1fea499fae Since we are in the process of moving stuff around, I think it is a good 
moment to get rid of flib/, whose usefulness is far from obvious. The content
of flib/ is now in Modules/. Many makefiles updated and little more. 

Packages using QE routines should just remove links to flib/flib.a.



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12072 c92efa57-630b-4861-b058-cf58834340f0
 2016-01-26 12:51:02 +00:00
ccavazzoni b9da770dff - Changes for LAXlib 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12062 c92efa57-630b-4861-b058-cf58834340f0
 2016-01-23 20:10:10 +00:00
degironc f997c42b5a set_dbecsum_nc and set_int3_nc extracted from PHonon/PH/set_int12_nc.f90 and moved to LR_Modules as separated files 
transform_dbecsum_so.f90 and transform_dbecsum_nc.f90 appendened to set_dbecsum_nc.f90 that calls them
transform_int3_so extracted from PHonon/PH/transform_int_so.f90 and appended to set_int3_nc.f90 that calls it
transform_int3_nc extracted from PHonon/PH/transform_int_nc.f90 and appended to set_int3_nc.f90 that calls it
dependencies updated



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12047 c92efa57-630b-4861-b058-cf58834340f0
 2016-01-22 03:00:30 +00:00
degironc 521686bbd6 becp1 variable moved form phus -> lrus 
addvscf.f90 moved in LR_Modules (done in previous commit)
updated dependencies and USE statements 



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12046 c92efa57-630b-4861-b058-cf58834340f0
 2016-01-22 01:50:14 +00:00
degironc a29d278e13 git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12043 c92efa57-630b-4861-b058-cf58834340f0 2016-01-21 00:57:35 +00:00
degironc 701d3932d5 index of the perturbation moved as las index in int3 
now it is

  int3(nhm,nhm,nat,nspin,npert) =  \int Delta V_Hxc Q d^3r

  and similarly for int3_nc, int3_paw
  


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12041 c92efa57-630b-4861-b058-cf58834340f0
 2016-01-20 23:42:39 +00:00
degironc 3030e37f01 cleanup 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12039 c92efa57-630b-4861-b058-cf58834340f0
 2016-01-20 22:17:19 +00:00
degironc 2d4e3fda5a module modes in phcom.f90 split in modes + lr_symm_base in LR_Modules/lrcom.f90 
dependencies updated



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12033 c92efa57-630b-4861-b058-cf58834340f0
 2016-01-20 14:53:42 +00:00
degironc 6e2d87da8f cg_ph renamed cg_lr and moved to LR_Modules/lrcom.f90 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12029 c92efa57-630b-4861-b058-cf58834340f0
 2016-01-20 11:09:35 +00:00
giannozz e193710eaa Routines invmat, invmat_complex, dinv_matrix, zinv_matrix merged into a small 
module invmat. Should be harmless, but please check.



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12028 c92efa57-630b-4861-b058-cf58834340f0
 2016-01-20 10:34:27 +00:00
degironc 57f4c6a4fa ch_psi_all.f90 moved to LR_Modules, 
lgamma moved from control_ph -> control_lr
"make all" compiles w/o complaining



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12019 c92efa57-630b-4861-b058-cf58834340f0
 2016-01-20 08:13:57 +00:00
degironc 78622ed13a compilation ok with orthogonalize.f90 moved to LR_Modules 
module control_ph split into PH/control_ph + a minimal LR_Modules/control_lr 


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12015 c92efa57-630b-4861-b058-cf58834340f0
 2016-01-19 22:39:03 +00:00
degironc c436762fe4 dependencies and Makefiles updated so that "make all" compiles 
PH/phcom.f90 split in PH/phcom.f90 + LR_Modules/lrcom.f90 that contains
qpoint module 
A number of routines using these variables needed to be modified to explicitely
load qpoint (in addition to phcom)



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12005 c92efa57-630b-4861-b058-cf58834340f0
 2016-01-18 22:48:44 +00:00
giannozz 77b40b0552 Unused variables removed 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11995 c92efa57-630b-4861-b058-cf58834340f0
 2016-01-15 15:50:07 +00:00
giannozz 6c39109188 More removal of unused variables 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11994 c92efa57-630b-4861-b058-cf58834340f0
 2016-01-14 21:02:21 +00:00
giannozz 6b605aa15b TDDFPT aligned to recent commit 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11989 c92efa57-630b-4861-b058-cf58834340f0
 2016-01-14 16:45:17 +00:00
spigafi 2f7b0365b4 bin directory removed if distclean invoked 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11938 c92efa57-630b-4861-b058-cf58834340f0
 2016-01-05 17:46:53 +00:00
giannozz 5fe04f758e Last occurrence of $ in a write format replaced by advance='no' option 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11908 c92efa57-630b-4861-b058-cf58834340f0
 2015-12-16 08:09:14 +00:00
timrov ab338905de TDDFPT: Removing of an obsolete example of Si with USPP. Instead, a new and more demonstrative example of Ag with USPP was already added. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11894 c92efa57-630b-4861-b058-cf58834340f0
 2015-12-02 11:55:09 +00:00
timrov 458cc4b3ea Misspelling in the previous commit. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11879 c92efa57-630b-4861-b058-cf58834340f0
 2015-11-30 15:50:33 +00:00