mirror of https://gitlab.com/QEF/q-e.git
4636bca635
KS_Solvers/CG, KS_Solvers/Davidson, KS_Solvers/Davidson_RCI. Two are currently used by QE, the third one implements the Davidson diagonalization within the Reverse Communication Interface paradigm, courtesy of Micael Oliveira. KS_Solvers routines depend only on lower level libraries, notably UtilXlib, LAXlib, (SCA)LAPACK, and BLAS. reorganization can be improved. For instance some duplicated routines like cdiaghg and rdiaghg could/should be moved in LAXlib. This could reduce the need to include KS_Solvers directories in the link step of many codes. Minimal changes to calling sequence have been made, essentially just adding h_psi,s_psi,g_psi and h_1psi,s_1psi routines names as arguments (with a specific calling sequence ihardcode inside the routines that agree with PWSCF one). This could be avoided adopting the RCI paradigm. Compiled in serial and parallel, 177/182 pw tests passed (3 that were failing even before on my laptop pw-berry, pw-langevin, pw-pawatom + 2 unknown==not tested), 12 /17 cp tests passed (some o2-us-para-pbe-X fail but the same was for the original version) I assume the modified calling procedure is working and the problem lies somewhere else. Randomly tested some examples in pw, ph, pwcond and it seams to work. Please report any problem. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13644 c92efa57-630b-4861-b058-cf58834340f0 |
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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.