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quantum-espresso/Gamma
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sbraccia 222b8df7cd Files no longer needed have been removed and the Makefile updated. 
In the Gamma directory are now present only those files needed for a phonon
calculation at q=0 (phcg.x).
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@464 c92efa57-630b-4861-b058-cf58834340f0
 		2004-01-05 09:31:59 +00:00
..
Makefile Files no longer needed have been removed and the Makefile updated. 2004-01-05 09:31:59 +00:00
README O-sesame 2003-01-19 21:58:50 +00:00
a_h.f90 - unit 6 replaced by stdout in CPV 2003-11-09 10:42:50 +00:00
cg_readin.f90 different modules containing filenames and directories 2003-09-23 14:45:12 +00:00
cg_setup.f90 Documentation updated to reflect merge of Gamma and k-point versions 2003-12-11 11:10:03 +00:00
cg_setupdgc.f90 many calls to "setv" replaced by f90 assignements 2003-09-17 21:50:03 +00:00
cg_summary.f90 Unit stdout (set in Modules/io_global.f90) is used to write on standard output 2003-11-04 10:53:05 +00:00
cgcom.f90 Added SAVE to all modules 2003-10-17 12:03:47 +00:00
cgsolve.f90 Unit stdout (set in Modules/io_global.f90) is used to write on standard output 2003-11-04 10:53:05 +00:00
d2ion.f90 Unit stdout (set in Modules/io_global.f90) is used to write on standard output 2003-11-04 10:53:05 +00:00
dgcxc.f90 module allocate, calls to mallocate, mfree removed 2003-02-07 16:04:36 +00:00
dgcxc_spin.f90 module allocate, calls to mallocate, mfree removed 2003-02-07 16:04:36 +00:00
dgradcorr.f90 many calls to "setv" replaced by f90 assignements 2003-09-17 21:50:03 +00:00
dielec.f90 many calls to "setv" replaced by f90 assignements 2003-09-17 21:50:03 +00:00
dmxc.f90 module allocate, calls to mallocate, mfree removed 2003-02-07 16:04:36 +00:00
drhodv.f90 many calls to "setv" replaced by f90 assignements 2003-09-17 21:50:03 +00:00
dvb_cc.f90 many calls to "setv" replaced by f90 assignements 2003-09-17 21:50:03 +00:00
dvpsi_e.f90 - unit 6 replaced by stdout in CPV 2003-11-09 10:42:50 +00:00
dvpsi_kb.f90 - unit 6 replaced by stdout in CPV 2003-11-09 10:42:50 +00:00
dyndiar.f90 Unit stdout (set in Modules/io_global.f90) is used to write on standard output 2003-11-04 10:53:05 +00:00
dynmat_init.f90 module allocate, calls to mallocate, mfree removed 2003-02-07 16:04:36 +00:00
dynmatcc.f90 - unit 6 replaced by stdout in CPV 2003-11-09 10:42:50 +00:00
find_equiv_sites.f90 Manuale, dynmat.f90, copyright, misc 2003-01-28 12:28:11 +00:00
generate_dynamical_matrix.f90 module allocate, calls to mallocate, mfree removed 2003-02-07 16:04:36 +00:00
generate_effective_charges.f90 many calls to "setv" replaced by f90 assignements 2003-09-17 21:50:03 +00:00
h_h.f90 Gamma code cleanup: becp is allocated when used and then deallocated, 2003-10-29 14:05:29 +00:00
macro.f90 many calls to "setv" replaced by f90 assignements 2003-09-17 21:50:03 +00:00
pw_dot.f90 More Gamma cleanup 2003-10-29 17:45:55 +00:00
raman.f90 - bug (alpha compiler) reported by Sergey has been fixed 2003-11-09 18:30:08 +00:00
rhod2vkb.f90 - unit 6 replaced by stdout in CPV 2003-11-09 10:42:50 +00:00
solve_e.f90 - unit 6 replaced by stdout in CPV 2003-11-09 10:42:50 +00:00
solve_ph.f90 - unit 6 replaced by stdout in CPV 2003-11-09 10:42:50 +00:00
writedyn.f90 module allocate, calls to mallocate, mfree removed 2003-02-07 16:04:36 +00:00
zvscal.f90 Manuale, dynmat.f90, copyright, misc 2003-01-28 12:28:11 +00:00

README 

2003-01-10

This directory contains a Gamma-only (k=0) version of pw.x,
using only half G-vectors and performing two fft's at the
same time whenever possible. It is faster and leaner than
the ordinary pw.x version, but it can be used only for k=0 
sampling of the Brillouin Zone. Only Davidson diagonalization 
is implemented (CG and DIIS are not). It should have otherwise 
all the functionality of the normal version.

This directory contains also a Gamma-only, q=0 version of
the phonon code, called "raman". It works in conjunction
with the Gamma-only version of pw.x. Uses a conjugate-
gradient algorithm for the solution of linear-response
equation. Hopefully useful for normal mode calculations in
molecules. Does not work with ultrasoft pseudopotentials.

The "raman" code can also calculate Raman coefficients with 
finite differences (experimental). 

Installation:
  compile pw.x first
  cd Gamma
  make lib
  make pw.x
  make raman (if desired)
Usage:
  Input data for the ordinary versions of pw.x and ph.x should
  work also for pw.x and raman in this directory