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10977 Commits

Author SHA1 Message Date
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
giannozz 00b0b360ff Recently added dependency must not appear in make.depend 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11649 c92efa57-630b-4861-b058-cf58834340f0
 2015-07-23 16:44:15 +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
calandra 0432b5fd41 Minor bug introduce in last commit by Cabaret/Mas corrected, 
default values of k and epsilon must be ortogonal.

M


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11622 c92efa57-630b-4861-b058-cf58834340f0
 2015-07-21 19:47:32 +00:00
gsamsonidze f5b21c08ce Minor change for BerkeleyGW interface, ported from BerkeleyGW changeset 6770 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11621 c92efa57-630b-4861-b058-cf58834340f0
 2015-07-21 04:20:08 +00:00
gibertini 4fb8bf38ac Added checks on allocations in esm.f90 to solve crashes in neb 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11619 c92efa57-630b-4861-b058-cf58834340f0
 2015-07-16 16:51:08 +00:00
oliviero cceeb0939e missing deallocation in a subroutine only used by Environ 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11618 c92efa57-630b-4861-b058-cf58834340f0
 2015-07-16 08:01:12 +00:00
giannozz 3c21f1708c Micro-bug: PPs are presumably non-relativistic for Z<18, not the opposite 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11617 c92efa57-630b-4861-b058-cf58834340f0
 2015-07-15 09:59:35 +00:00
hsinyu 01b931fc1b cleanup non-ascii charactor, add MPI support to speed up wfunc_init 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11616 c92efa57-630b-4861-b058-cf58834340f0
 2015-07-14 16:13:41 +00:00
nvarini 8a38842824 -Added support for fftw3 openmp 
-In order to use it you need to set

DFLAGS         = -D__FFTW3 -D__OPENMP ....
FFT_LIBS       = -L${FFTW3_LIB} -lfftw3_omp -lfftw3



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11615 c92efa57-630b-4861-b058-cf58834340f0
 2015-07-10 08:13:25 +00:00
oliviero ee03f7ceb4 added subroutines to build an erfc(|r-a|/b) function (and its gradient) on the real-space grid 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11612 c92efa57-630b-4861-b058-cf58834340f0
 2015-07-09 10:01:26 +00:00
calandra 772057d7e3 1) Output of homo and lumo in XSpectra made compatible with 
changes in the default homo/lumo value (+/- 1E+6) in the 
modified QE routine PW/src/print_ks_energies.f90   .

2) Improvement of the output format for a large
   number of k-points.

3) Replacement of two remarks  in the code (commented lines).

by Nadejda Mas



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11611 c92efa57-630b-4861-b058-cf58834340f0
 2015-07-09 09:46:23 +00:00
spigafi da5e0f56fb Avoid to delete West during veryclean 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11609 c92efa57-630b-4861-b058-cf58834340f0
 2015-07-06 20:18:07 +00:00
spigafi 27e382ee94 Now works. Better to support MPI_THREAD_MULTIPLE than MPI_THREAD_FUNNELED, more generic and useful for the future. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11608 c92efa57-630b-4861-b058-cf58834340f0
 2015-07-06 18:50:28 +00:00
giannozz eee4fbe6cc MPI_INIT_THREAD should be used instead of MPI_INIT for MPI+OpenMP (suggested 
by Fabien Leydier; this patch had been applied some time ago then reverted 
because incompatible with very old MPI libraries)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11607 c92efa57-630b-4861-b058-cf58834340f0
 2015-07-04 17:46:05 +00:00
giannozz 73d891b2a4 Bug in hybrids+USPP, spotted by Xiaoming Wang, Rutgers U. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11606 c92efa57-630b-4861-b058-cf58834340f0
 2015-07-03 12:45:16 +00:00
giannozz f36195b50d Additional check on existence of atomic wavefunctions 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11605 c92efa57-630b-4861-b058-cf58834340f0
 2015-06-30 15:35:14 +00:00
spigafi c0bca84480 Added WEST as svn:external (anonymous checkout). 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11604 c92efa57-630b-4861-b058-cf58834340f0
 2015-06-20 20:53:35 +00:00
spigafi 5beef24b9f Updates. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11602 c92efa57-630b-4861-b058-cf58834340f0
 2015-06-20 15:20:31 +00:00
spigafi c0f3477921 Updated version number. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11601 c92efa57-630b-4861-b058-cf58834340f0
 2015-06-20 15:17:03 +00:00