mirror of https://gitlab.com/QEF/q-e.git
814c3d5615
- mp_world and world_comm should be used only in MPI initialization, not directly in codes - replaced by mp_images and intra_image_comm (except in a few cases whose usage is unclear to me) - mp_global should be used only to provide initialization routines mp_startup, mp_global_end - specific mp_* modules should be used for parallelization level on * (* = images, pools, bands, orhtoh, ...) Nothing actually changes (I hope) but things will look cleaner if the module for the required parallelization level is USEd instead of a generic one that does too meny things at the same time. The final goal of this operation is to better disentangle the various parallelization levels and to have a better organized, more granular MPI initialization that does not introduces artificial and meaningless dependencies. Not done for: PHonon, CPV, TDDFPT, GWW, EPW |
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| Doc | ||
| examples | ||
| src | ||
| tools | ||
| Makefile | ||
| README | ||
README
XSPECTRA : X-ray spectra calculation
---------
by C. Gougoussis, O. Bunau, A. Seitsonen, F. Mauri and M. Calandra
K
The theoretical approach on which XSpectra is based was
described in:
L23 edges,
O. Bunau and M. Calandra
Projector augmented wave calculation of x-ray absorption spectra at the L2,3 edges
Phys. Rev. B 87, 205105 (2013)
K edges
Christos Gougoussis, Matteo Calandra, Ari P. Seitsonen, Francesco Mauri,
"First principles calculations of X-ray absorption in an ultrasoft
pseudopotentials scheme: from $\alpha$-quartz to high-T$_c$ compounds",
Phys. Rev. B 80, 075102 (2009)
you should cite this work in all publications using this software.
If you use only Norm Conserving pseudopotentials, you should also
cite the following publication:
M. Taillefumier, D. Cabaret, A. M. Flank, and F. Mauri
"X-ray absorption near-edge structure calculations with the pseudopotentials: Application to the K edge in diamond and αalpha
-quartz"
Phys. Rev. B 66, 195107 (2002)
The implementation of the DFT+U approximation and its application to
K-edge XAS in NiO was performed in:
C. Gougoussis, M. Calandra, A. Seitsonen, Ch. Brouder, A. Shukla, F. Mauri
" Intrinsic charge transfer gap in NiO from Ni K -edge x-ray absorption spectroscopy", Phys. Rev. B 79, 045118 (2009)
Finally you should cite properly the Quantum Espresso package.
------------------------------------------------------------------------
For more information about XSpectra read doc/INPUT_XSPECTRA
------------------------------------------------------------------------
This module uses subroutines from PW with the general infrasturcture provided by
Quantum Espresso.
The directory XSpectra must reside immediately under the espresso directory for Makefiles to work.
Standart compilation: Run "make xspectra" in espresso directory where XSpectra is a subdirectory
Directory Structure:
src : The source files
doc : The documentation
examples :
tools : small programms and scripts
1) Plot core density for UPF pseudopotential format
-----------------------------------------------------------------------
Important information for developers:
1) before starting a new development, please contact Matteo Calandra, main
developer of XSpectra to know if someone else is not already doing what
you plan to do and to know what is the better way to do it (in a global
view of the code).
2) If you plan to touch the code molecular_nexafs.f90, please contact
Guido Fratesi before.