scnc
/
quantum-espresso
mirror of https://gitlab.com/QEF/q-e.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity
19,257 Commits 5 Branches 40 Tags 1.8 GiB
Commit Graph

254 Commits

Author SHA1 Message Date
degironc e1d6b18de9 more changes at the smmothing of beta- and q-funcions 
US variable qq renamed qq_nt and a new variable qq_na added
because in real space the integral may depend (slightly) on
the atomic position and an atomic value is needed to compute
exactly normalizable wfc.  
Whenever realspace tricks are not used  qq_nt is used.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13604 c92efa57-630b-4861-b058-cf58834340f0
 2017-07-15 23:16:18 +00:00
ferretti 7b79b69b94 bug fixed: variable U_projection_type was muted by a non-init 
use of npw. Removed, interface of ortho_swfc modified


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13529 c92efa57-630b-4861-b058-cf58834340f0
 2017-05-25 09:13:02 +00:00
calandra a6ed7d4749 Added information for developers. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13363 c92efa57-630b-4861-b058-cf58834340f0
 2017-02-27 11:18:42 +00:00
giannozz 3dce174c0d Module "ktetra" taken out of pwcom.f90 in view of some additions coming. 
Variable "ltetra" moved to common "klist" together with all other variables
setting occupations. All make.depend updated. Should be harmless.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13204 c92efa57-630b-4861-b058-cf58834340f0
 2016-12-21 14:23:06 +00:00
giannozz 2fbcb04dbd Unused (and almost duplicated) routine init_gipaw_2_no_phase removed 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13192 c92efa57-630b-4861-b058-cf58834340f0
 2016-12-06 21:25:51 +00:00
giannozz 9d0162e36a spectra_manipulation.f90 is the same as spectra_correction.f90 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13190 c92efa57-630b-4861-b058-cf58834340f0
 2016-12-06 20:48:53 +00:00
giannozz 57fdf2f9ad make.depend updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13180 c92efa57-630b-4861-b058-cf58834340f0
 2016-11-24 14:35:51 +00:00
giannozz 78b22ce356 Minor cleanup, removal unused references to parallel_include 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13175 c92efa57-630b-4861-b058-cf58834340f0
 2016-11-23 19:54:19 +00:00
giannozz 40f289167b Minor cleanup of symmetry routines: 
1) the dependency upon module "extfield" via recently introduced "monopole" 
   variable made explicit in the call, with an optional variable
2) the code doesn't stop any longer in case it doesn't manage to find
   symmetries, it just issue a warning, removes symmetry and proceeds
Should be harmless but please check. All make.depend files updated.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13114 c92efa57-630b-4861-b058-cf58834340f0
 2016-10-23 19:40:46 +00:00
giannozz 3722216d93 Unused routine h_psiq removed 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13100 c92efa57-630b-4861-b058-cf58834340f0
 2016-10-09 20:36:06 +00:00
paulatto 1b6baaa13f Explicitly declaring the array size prevents segfault on ifort 13 in some cases 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12983 c92efa57-630b-4861-b058-cf58834340f0
 2016-09-19 12:31:46 +00:00
spigafi 8cc3b78216 Ifdef preprocessor macro refactoring (XSpectra) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12978 c92efa57-630b-4861-b058-cf58834340f0
 2016-09-18 15:11:12 +00:00
calandra 370f737c53 Input file description of molecular nexafs, by Guido Fratesi. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12952 c92efa57-630b-4861-b058-cf58834340f0
 2016-09-11 14:54:18 +00:00
calandra 43b2711e44 spectra_manipulation.f90 -> spectra_correction.f90 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12951 c92efa57-630b-4861-b058-cf58834340f0
 2016-09-11 14:30:52 +00:00
calandra 0adcd77ba7 The file spectra_manipulation.f90 has been renamed in spectra_correction.f90 
Input file description has been changed accordingly.

M


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12948 c92efa57-630b-4861-b058-cf58834340f0
 2016-09-11 10:54:45 +00:00
calandra cc6d6aee83 The file spectra_manipulation.f90 has been renamed in spectra_correction.f90 
The Makefile has been changed accordingly


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12947 c92efa57-630b-4861-b058-cf58834340f0
 2016-09-11 10:52:51 +00:00
nvarini 7ea982ea34 Added LDFLAGS to build molecularnexafs. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12897 c92efa57-630b-4861-b058-cf58834340f0
 2016-09-01 08:01:11 +00:00
giannozz 6468059ea3 Ooops ... forgot to change the arguments of divide_et_impera 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12894 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-31 17:25:16 +00:00
giannozz 1eb949ab30 Lines too long 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12882 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-30 07:50:28 +00:00
giannozz 30ead80858 Since the Makefile is already updated: utility "molecularnexafs.f90" by Guido 
Fratesi. Examples and documentation will follow.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12841 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-25 19:43:21 +00:00
giannozz 7ce7d161bf Makefile simplification: TOPDIR is used to define the same LIBOBJS everywhere. 
In case of trouble, see instruction in the make.inc file.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12840 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-25 19:27:31 +00:00
giannozz 1f35f5dc8b Variables iunigk and igk deleted from global variables. Beware: may break some 
codes that rely on them. 


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12674 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-07 13:33:29 +00:00
giannozz 02ce4df8d6 make.sys => make.inc. All other codes using make.sys should modify their build 
mechanism accordingly.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12539 c92efa57-630b-4861-b058-cf58834340f0
 2016-06-25 07:26:50 +00:00
calandra f9f47569d0 Preliminary explanation of the spectra manipulation tool. 
MCB


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12529 c92efa57-630b-4861-b058-cf58834340f0
 2016-06-22 14:41:55 +00:00
calandra 3edfdf5c96 Added not on the non-availability of Hybrid functionals 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12528 c92efa57-630b-4861-b058-cf58834340f0
 2016-06-22 14:39:04 +00:00
calandra b454b9967e Added Oana Bunau contribution to the README file, already present in the 
Doc/ directory.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12527 c92efa57-630b-4861-b058-cf58834340f0
 2016-06-22 14:36:57 +00:00
giannozz df30a665aa Explicit preprocessing produces *_tmp.f90 files instead of *.F90 files, to 
prevent trouble with OS-X. May or may not work (it won't unless configure
is updated: please somebody with v.2.63 of autoconf do it), may turn out to
be obsolete anyway.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12364 c92efa57-630b-4861-b058-cf58834340f0
 2016-04-27 14:53:38 +00:00
giannozz e710e342f3 Removal of unused "iunigk" variable 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12109 c92efa57-630b-4861-b058-cf58834340f0
 2016-02-09 15:08:11 +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
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
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 6ca19ba9f0 XSpectra aligned to latest commit 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11991 c92efa57-630b-4861-b058-cf58834340f0
 2016-01-14 16:57:32 +00:00
ccavazzoni fdf7766648 - FFT Modules replaced by FFTXlib 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11857 c92efa57-630b-4861-b058-cf58834340f0
 2015-11-21 10:37:48 +00:00
giannozz 7f0c8479a5 Miscellaneous cleanup 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11803 c92efa57-630b-4861-b058-cf58834340f0
 2015-10-22 16:17:15 +00:00
calandra 8244b04e8d Too permissive string relation in if, trim(adjustl()) added. 
Thanks to Kane O'Donnell.

MCB


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11787 c92efa57-630b-4861-b058-cf58834340f0
 2015-10-14 20:18:12 +00:00
giannozz b5db8d6d76 Standard F2003 calls to: get_environment_variable, get_command_argument, 
command_argument_count, flush, are used everywhere instead of wrappers.
Some old versions of compilers may no longer work.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11759 c92efa57-630b-4861-b058-cf58834340f0
 2015-09-24 10:24:03 +00:00
spigafi 6f3929611c PGI 15.x complaining about string formatting. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11755 c92efa57-630b-4861-b058-cf58834340f0
 2015-09-23 12:20:28 +00:00
giannozz 0a9b37f8cf Wrapper flush_unit extended to nag compiler. Next step: replace wrapper with 
standard F2003 call FLUSH


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11745 c92efa57-630b-4861-b058-cf58834340f0
 2015-09-22 06:12:49 +00:00
giannozz 9592f95ef4 Wrappers for iargc, getarg, getenv used everywhere. Next step: replace them 
with standard calls if accepted by all relevant compilers


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11744 c92efa57-630b-4861-b058-cf58834340f0
 2015-09-21 21:04:37 +00:00
giannozz c914890b4a More fixes for NAG compiler, activated by -D__NAG, for iargc, getarg intrinsic 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11742 c92efa57-630b-4861-b058-cf58834340f0
 2015-09-20 09:10:55 +00:00
giannozz 561a50bd63 One more declaration of unused variables 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11740 c92efa57-630b-4861-b058-cf58834340f0
 2015-09-19 18:08:55 +00:00
giannozz e7de19c9a5 make.depend updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11723 c92efa57-630b-4861-b058-cf58834340f0
 2015-09-13 10:10:40 +00:00
giannozz 5c2f407950 Some compilers interpret a "!" in first column followed by "$" 
as a directive - better to avoid such syntax


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11714 c92efa57-630b-4861-b058-cf58834340f0
 2015-09-01 07:45:48 +00:00
calandra b641105875 Added the possibility to convolute the spectrum with a lorentzian 
broadening or with a variable width (atan) lorentzian broadening,
see  Eq. 7 and below in
O. Bunau and M. Calandra, PRB 87, 205105 (2013)

This is needed to simulate the Coster-Kroenig effect
in L23 edges (i.e. the L2 are broader than the L3).

Oana Bunau and MCB



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11711 c92efa57-630b-4861-b058-cf58834340f0
 2015-08-27 16:31:23 +00:00
calandra 9bc4ff5749 Stdout improvement for L23 edge, plus polishing. 
MCB



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11710 c92efa57-630b-4861-b058-cf58834340f0
 2015-08-27 13:42:40 +00:00
calandra cbc7a84097 Added name of Oana Bunau in the program. 
In my previous commit I exchange L2 with L3.

MCB



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11705 c92efa57-630b-4861-b058-cf58834340f0
 2015-08-23 19:20:20 +00:00
calandra f3f6c913c0 Spectra manipulation tool 
This small tool allows to

      1) Remove states below a certain energy from the spectrum
           In large gap insulator it should work as the usual
           cut_occupied_states option but it is much much faster
           In metals/semimetals the normal and more time consuming
           option cut_occupied_states=.true. used in XSpectra 
           should work better. The procedure use here can sometimes
           work for metals but care is needed.

      2) For L23 edges, this code generates the full L23 spectrum from
           the L2 edge only. The L3 edge is obtained multiplying by two the
           L2 (branching ration 2.0) and shifting it by the spin-orbit 
           splitting between 2p1/2 and 2p3/2. 
           Thus the spectrum in input must be the L2 edge.

   Instruction on how to use it are in the header of the file
   i.e. cat spectra_manipulation.f90 |more

   More functions to be added in the next days.

 MCB



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11704 c92efa57-630b-4861-b058-cf58834340f0
 2015-08-23 14:22:55 +00:00
calandra d0fd9a36c3 Eliminated edge='L23' as input variable from the examples. 
edge='L2' or edge='L3'.

MCB



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11703 c92efa57-630b-4861-b058-cf58834340f0
 2015-08-23 10:16:46 +00:00
calandra 6d1f373e8d edge should be either L2 or L3 for L23 edges, not L23. 
Added a check in input.

MCB


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11702 c92efa57-630b-4861-b058-cf58834340f0
 2015-08-23 10:14:33 +00:00
calandra 623f613a8d The input variable verbosity was not broadcasted. 
In some machines and under some special nproc/npool
ratios this was causing the code to hang when
verbosity='high'.

MCB


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11701 c92efa57-630b-4861-b058-cf58834340f0
 2015-08-23 09:57:45 +00:00
calandra 610cae153e I forgot to change the output format in my previous 
comment.

MCB


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11698 c92efa57-630b-4861-b058-cf58834340f0
 2015-08-21 14:12:52 +00:00
calandra 327f51519c Corrected minor output error, the final error in the lanczos 
procedure was not printed out, but a logical was printed
out at his place.

MCB


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11697 c92efa57-630b-4861-b058-cf58834340f0
 2015-08-21 14:11:55 +00:00
calandra 2b07fe8b15 I wrote 'elimintated' instead of 'eliminated' 
in my previous commit.
Error is corrected.

MCB


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11696 c92efa57-630b-4861-b058-cf58834340f0
 2015-08-21 12:52:50 +00:00
calandra d848c8bf61 All routines that read and write on files that are 
not stdout are shifted from the main program to 
io_routines.f90 . This includes

read_core_abs
read_save_file
read_header_save_file
write_save_file
read_gamma_file

MCB


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11695 c92efa57-630b-4861-b058-cf58834340f0
 2015-08-21 10:05:48 +00:00
calandra 3c796dfe2f New make.epend 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11694 c92efa57-630b-4861-b058-cf58834340f0
 2015-08-21 09:56:27 +00:00
calandra 2491d7534b Report on elimination of occupied states shifted to subroutine 
MCB


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11693 c92efa57-630b-4861-b058-cf58834340f0
 2015-08-21 09:55:39 +00:00
calandra 4c58ea0c8a Added implicit none in the subroutine and definition 
of nl_init.

MCB


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11692 c92efa57-630b-4861-b058-cf58834340f0
 2015-08-20 18:14:10 +00:00
calandra f80b61694f Writes shifted in more appropriate routines to simplify 
the reading of the code.

MCB



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11691 c92efa57-630b-4861-b058-cf58834340f0
 2015-08-20 18:10:56 +00:00
calandra 8fa96586c1 The attribution of rc is now in a separate subroutine. 
MCB


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11690 c92efa57-630b-4861-b058-cf58834340f0
 2015-08-20 17:58:47 +00:00
calandra 9d86d3f4c5 In the spirit of having a simplified main program 
the check of the orthogonality of k and epsilon as well
as the conversion from crystal to cartesian coordinates
of polarization and k-vector is shifted to a new routine.

The attribution of r_c and r_paw is also set to the
previous version of the code.

MCB



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11689 c92efa57-630b-4861-b058-cf58834340f0
 2015-08-20 17:39:49 +00:00
calandra f1ce2b4303 Attribution of rc and r_paw modified. 
MCB


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11686 c92efa57-630b-4861-b058-cf58834340f0
 2015-08-20 14:56:44 +00:00
calandra 366a2cd225 Corrected reference results for the diamond example 
(after Mas/Cabaret bug)

MCB



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11685 c92efa57-630b-4861-b058-cf58834340f0
 2015-08-20 14:45:04 +00:00
calandra 681335fee6 Corrected reference results for the NiO example 
(after Mas/Cabaret bug)

MCB



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11684 c92efa57-630b-4861-b058-cf58834340f0
 2015-08-20 14:31:33 +00:00
calandra 8be70f4580 Corrected reference for the SiO2 example 
(after Mas/Cabaret bug).

MCB



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11683 c92efa57-630b-4861-b058-cf58834340f0
 2015-08-20 14:27:58 +00:00
calandra 0c0e1afa63 WARNING: This commit corrects a major error introduced 
by Nadejda Mas and Delphine Cabaret in their last commit.
This error affects all results for dipolar and quadrupolar
K-edge. L2,3 edges are correct. 
More commits of examples will follow.

MCB


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11682 c92efa57-630b-4861-b058-cf58834340f0
 2015-08-20 14:05:05 +00:00
spigafi d57d3f6c70 Intel 14.x was complaining ... 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11670 c92efa57-630b-4861-b058-cf58834340f0
 2015-08-07 12:18:43 +00:00
giannozz 461d7eb30e make.depend updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11661 c92efa57-630b-4861-b058-cf58834340f0
 2015-07-29 14:16:28 +00:00
calandra 1ee55fc8d5 xanes_dipole and xanes_quadrupole are now 
in separated files.

MCB


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11655 c92efa57-630b-4861-b058-cf58834340f0
 2015-07-24 16:15:29 +00:00
calandra a8db79809b In order to easy the understanding of the program 
flow I have displaced many writes to stdout to 
routine stdout. More writes have to be shifted
in routines in the future.

MCB


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11654 c92efa57-630b-4861-b058-cf58834340f0
 2015-07-24 16:09:39 +00:00
calandra 0e10dc8146 All input file reading and some of the check transferred 
to a new routine read_input_and_bcast.f90

O. Bunau and MCB



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11653 c92efa57-630b-4861-b058-cf58834340f0
 2015-07-23 21:31:57 +00:00
calandra b679e8a350 git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11652 c92efa57-630b-4861-b058-cf58834340f0 2015-07-23 20:27:53 +00:00
calandra 1699068727 The default values of the namelist are now in a 
seprate routine.

MCB


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11651 c92efa57-630b-4861-b058-cf58834340f0
 2015-07-23 20:26:09 +00:00
calandra 6cf7006231 Example of the calculation of the L23 edge in Cu. 
O. Bunau and MCB



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11650 c92efa57-630b-4861-b058-cf58834340f0
 2015-07-23 20:10:22 +00:00
calandra 026aca7806 Added reference to L23 implementation, 
Added explanation for new input variables for L23 edges,

O. Bunau and MCB


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11648 c92efa57-630b-4861-b058-cf58834340f0
 2015-07-23 16:33:08 +00:00
calandra 9beaeadf02 Added citation to Phys. Rev. B 87, 205105 (2013) 
O. Bunau and MCB


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11647 c92efa57-630b-4861-b058-cf58834340f0
 2015-07-23 16:07:03 +00:00
calandra e0c6adbce1 plot_xanes_dipole.f90 and plot_xanes_quadrupole.f90 
have been displaced in a separate file to improve 
readability and future codes developments.

MCB


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11646 c92efa57-630b-4861-b058-cf58834340f0
 2015-07-23 16:03:20 +00:00
calandra c752bec5aa Updated Makefile 
MCB


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11645 c92efa57-630b-4861-b058-cf58834340f0
 2015-07-23 16:00:51 +00:00
calandra c09615f756 All the lanczos routines have been displaced in a separate 
file to improve readability and code development.

MCB


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11644 c92efa57-630b-4861-b058-cf58834340f0
 2015-07-23 15:58:45 +00:00
calandra 5bdea6b8ba Small changes in the parallelization part. 
O. Bunau and MCB


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11643 c92efa57-630b-4861-b058-cf58834340f0
 2015-07-23 14:40:43 +00:00
calandra 017108eafd Small bugs introduced in merging L23 with K edges corrected 
O. Bunau and MCB


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11642 c92efa57-630b-4861-b058-cf58834340f0
 2015-07-23 14:39:47 +00:00
calandra e3c423edf8 Removed redondant module fpi and redondant function 
float2int , replaced with intrinsic function nint


O. Bunau and MCB


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11641 c92efa57-630b-4861-b058-cf58834340f0
 2015-07-23 09:43:30 +00:00
calandra da46a9ebca Redundant routine lower2upper removed from the module 
O. Bunau and MCB


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11640 c92efa57-630b-4861-b058-cf58834340f0
 2015-07-23 09:35:02 +00:00
calandra 2ec92990e7 Bug in a call to xanes_dipole_general_edge, verbosity missing, 
corrected. Affecting only L23 calculations.

O. Bunau and MCB


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11639 c92efa57-630b-4861-b058-cf58834340f0
 2015-07-23 09:33:26 +00:00
giannozz f588341f17 make.depend updated (or else XSpectra doesn't compile) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11638 c92efa57-630b-4861-b058-cf58834340f0
 2015-07-23 06:34:54 +00:00
calandra 6b9d41a525 Update in the Makefile for all modifications carried out today. 
M


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11637 c92efa57-630b-4861-b058-cf58834340f0
 2015-07-22 16:53:48 +00:00
calandra aa58ed925c Included in module gaunt_mod.f90 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11636 c92efa57-630b-4861-b058-cf58834340f0
 2015-07-22 16:52:31 +00:00
calandra b37f3e6bb1 plot xanes dipole generalized to the case of an L edge 
O. Bunau and MCB



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11635 c92efa57-630b-4861-b058-cf58834340f0
 2015-07-22 15:35:53 +00:00
calandra b9e7cd03c3 write_save_file adapted to the general edge 
(mygetK <--------> getE)

O. Bunau and MCB


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11634 c92efa57-630b-4861-b058-cf58834340f0
 2015-07-22 14:30:15 +00:00
calandra cf1b31c7d8 This routine allows to calculate the dipolar cross section 
for a general edge.

Still to be finished testing.

O. Bunau and MCB


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11633 c92efa57-630b-4861-b058-cf58834340f0
 2015-07-22 14:13:49 +00:00
calandra 30503d8d83 New module including getE, gaunt coefficients and 3j symbols. 
MCB


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11632 c92efa57-630b-4861-b058-cf58834340f0
 2015-07-22 11:27:16 +00:00
calandra 38719bff3d Wigner3j displaced in a new module 
MCB


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11631 c92efa57-630b-4861-b058-cf58834340f0
 2015-07-22 11:25:39 +00:00
calandra 69c7db0689 This routine select n and l of the initial state. 
O. Bunau and MCB


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11630 c92efa57-630b-4861-b058-cf58834340f0
 2015-07-22 09:40:46 +00:00
calandra ae62e833ab Routine getE.f90 is removed and inserted in a different module. 
Modification to makefile , modules and xspectra to include 
L23 edge calculation (still partial).
New routine reading core wfc choosing the state to be read.

O. Bunau and MCB

M


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11629 c92efa57-630b-4861-b058-cf58834340f0
 2015-07-22 09:40:12 +00:00
calandra a76438bcd1 Variable nl_init introduced. These variables determine the 
value of the n and l quantum numbers for the initial state.

O. Bunau and M. Calandra


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11628 c92efa57-630b-4861-b058-cf58834340f0
 2015-07-21 20:19:11 +00:00
calandra 4859b5eb6d Introduced input variables for L2,3 calculation. 
O. Bunau and M. Calandra


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11627 c92efa57-630b-4861-b058-cf58834340f0
 2015-07-21 20:06:59 +00:00
calandra 6c4bf644ad Introduced variables for L2,3 calculation 
O. Bunau and MCB



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11626 c92efa57-630b-4861-b058-cf58834340f0
 2015-07-21 20:02:52 +00:00
calandra a1f3395f7a Routine calculating Wigner 3j symbols. 
O. Bunau and MCB



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11625 c92efa57-630b-4861-b058-cf58834340f0
 2015-07-21 19:55:36 +00:00
calandra b68476e0e8 Gaunt coefficients necessary for the general edge code. 
O. Bunau and MCB


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11624 c92efa57-630b-4861-b058-cf58834340f0
 2015-07-21 19:54:28 +00:00
calandra b2ed9f69d0 This routine has a table with all K1, L1, L2, L3 through the periodic table. 
It will replace mygetK.f90 when I will finish including all L2,3 code.

O. Bunau and MCB


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11623 c92efa57-630b-4861-b058-cf58834340f0
 2015-07-21 19:53:30 +00:00