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quantum-espresso/Gamma
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degironc ce9d9804c9 14 feb 2004 LDA+U: variable starting_ns_eigenvalue has been added in 
order to allow to specify how to fill starting ns occupation
             matrices. Useful when the default choice take the wrong
             (or not desired) path.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@598 c92efa57-630b-4861-b058-cf58834340f0
 		2004-02-14 08:39:34 +00:00
..
Makefile 14 feb 2004 LDA+U: variable starting_ns_eigenvalue has been added in 2004-02-14 08:39:34 +00:00
README Updated 2004-02-05 21:13:36 +00:00
a_h.f90 Extensive module cleanup: DP moved from wrong place (parameters) to the 2004-01-23 15:08:03 +00:00
cg_readin.f90 Extensive module cleanup: DP moved from wrong place (parameters) to the 2004-01-23 15:08:03 +00:00
cg_setup.f90 Extensive module cleanup: DP moved from wrong place (parameters) to the 2004-01-23 15:08:03 +00:00
cg_setupdgc.f90 Extensive module cleanup: DP moved from wrong place (parameters) to the 2004-01-23 15:08:03 +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 Extensive module cleanup: DP moved from wrong place (parameters) to the 2004-01-23 15:08:03 +00:00
cgsolve.f90 Extensive module cleanup: DP moved from wrong place (parameters) to the 2004-01-23 15:08:03 +00:00
d2ion.f90 Extensive module cleanup: DP moved from wrong place (parameters) to the 2004-01-23 15:08:03 +00:00
dgcxc.f90 Extensive module cleanup: DP moved from wrong place (parameters) to the 2004-01-23 15:08:03 +00:00
dgcxc_spin.f90 Extensive module cleanup: DP moved from wrong place (parameters) to the 2004-01-23 15:08:03 +00:00
dgradcorr.f90 Extensive module cleanup: DP moved from wrong place (parameters) to the 2004-01-23 15:08:03 +00:00
dielec.f90 many calls to "setv" replaced by f90 assignements 2003-09-17 21:50:03 +00:00
dmxc.f90 Extensive module cleanup: DP moved from wrong place (parameters) to the 2004-01-23 15:08:03 +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 Extensive module cleanup: DP moved from wrong place (parameters) to the 2004-01-23 15:08:03 +00:00
dvpsi_kb.f90 fake out-of-bound error fixed 2004-01-26 21:36:41 +00:00
dyndiar.f90 Extensive module cleanup: DP moved from wrong place (parameters) to the 2004-01-23 15:08:03 +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 Extensive module cleanup: DP moved from wrong place (parameters) to the 2004-01-23 15:08:03 +00:00
generate_effective_charges.f90 Extensive module cleanup: DP moved from wrong place (parameters) to the 2004-01-23 15:08:03 +00:00
h_h.f90 Extensive module cleanup: DP moved from wrong place (parameters) to the 2004-01-23 15:08:03 +00:00
macro.f90 many calls to "setv" replaced by f90 assignements 2003-09-17 21:50:03 +00:00
pw_dot.f90 Extensive module cleanup: DP moved from wrong place (parameters) to the 2004-01-23 15:08:03 +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 A missing IMPLICIT NONE that was causing problems: 2004-01-27 14:59:24 +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 

2004-02-03

This directory contains a Gamma-only, q=0 version of the
phonon code, called phcg.x, using a conjugate-gradient
algorithm for the solution of linear-response equations.
Useful for normal mode calculations in molecules.
Ultrasoft pseudopotentials are not implemented.

The phcg.x code can also calculate nonresonant Raman 
coefficients as finite differences of the dielectric
tensor. This feature is quite experimental and not 
thoroughly tested. Use at your own risk.

Paolo Giannozzi             e-mail:  giannozz@nest.sns.it
Scuola Normale Superiore    Phone:   +39/050-509876, Fax:-563513 
Piazza dei Cavalieri 7      I-56126 Pisa, Italy