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giannozz 236867dbf3 Some obvious and needed checks were missing from phonon codes 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1051 c92efa57-630b-4861-b058-cf58834340f0
 		2004-07-08 10:23:24 +00:00
..
Makefile Misc. cleanup; a few redundant routines moved to flib; 2004-07-02 16:24:48 +00:00
README Updated 2004-02-05 21:13:36 +00:00
a_h.f90 Machine-dependent definitions are now contained in two different files (both in /include): 2004-06-25 17:25:37 +00:00
cg_readin.f90 Some obvious and needed checks were missing from phonon codes 2004-07-08 10:23:24 +00:00
cg_setup.f90 Machine-dependent definitions are now contained in two different files (both in /include): 2004-06-25 17:25:37 +00:00
cg_setupdgc.f90 Cleanup: integer conversion to real performed with "dble" everywhere 2004-04-03 13:24:17 +00:00
cg_summary.f90 Removed references (not yet everywhere) to module basis for those variables already in module ions_base. 2004-06-12 13:44:18 +00:00
cgcom.f90 Cleanup: 'dispersion' removed from PW, is now entirely in PH 2004-06-30 17:56:05 +00:00
cgsolve.f90 Machine-dependent definitions are now contained in two different files (both in /include): 2004-06-25 17:25:37 +00:00
d2ion.f90 Machine-dependent definitions are now contained in two different files (both in /include): 2004-06-25 17:25:37 +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 Machine-dependent definitions are now contained in two different files (both in /include): 2004-06-25 17:25:37 +00:00
dielec.f90 Machine-dependent definitions are now contained in two different files (both in /include): 2004-06-25 17:25:37 +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 Machine-dependent definitions are now contained in two different files (both in /include): 2004-06-25 17:25:37 +00:00
dvb_cc.f90 Machine-dependent definitions are now contained in two different files (both in /include): 2004-06-25 17:25:37 +00:00
dvpsi_e.f90 Machine-dependent definitions are now contained in two different files (both in /include): 2004-06-25 17:25:37 +00:00
dvpsi_kb.f90 Machine-dependent definitions are now contained in two different files (both in /include): 2004-06-25 17:25:37 +00:00
dyndiar.f90 Machine-dependent definitions are now contained in two different files (both in /include): 2004-06-25 17:25:37 +00:00
dynmat_init.f90 Machine-dependent definitions are now contained in two different files (both in /include): 2004-06-25 17:25:37 +00:00
dynmatcc.f90 Machine-dependent definitions are now contained in two different files (both in /include): 2004-06-25 17:25:37 +00:00
find_equiv_sites.f90 Manuale, dynmat.f90, copyright, misc 2003-01-28 12:28:11 +00:00
generate_dynamical_matrix.f90 Machine-dependent definitions are now contained in two different files (both in /include): 2004-06-25 17:25:37 +00:00
generate_effective_charges.f90 Machine-dependent definitions are now contained in two different files (both in /include): 2004-06-25 17:25:37 +00:00
h_h.f90 Machine-dependent definitions are now contained in two different files (both in /include): 2004-06-25 17:25:37 +00:00
macro.f90 Machine-dependent definitions are now contained in two different files (both in /include): 2004-06-25 17:25:37 +00:00
pw_dot.f90 Machine-dependent definitions are now contained in two different files (both in /include): 2004-06-25 17:25:37 +00:00
raman.f90 Some obvious and needed checks were missing from phonon codes 2004-07-08 10:23:24 +00:00
rhod2vkb.f90 Machine-dependent definitions are now contained in two different files (both in /include): 2004-06-25 17:25:37 +00:00
solve_e.f90 Machine-dependent definitions are now contained in two different files (both in /include): 2004-06-25 17:25:37 +00:00
solve_ph.f90 Machine-dependent definitions are now contained in two different files (both in /include): 2004-06-25 17:25:37 +00:00
writedyn.f90 Removed references (not yet everywhere) to module basis for those variables already in module ions_base. 2004-06-12 13:44:18 +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