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sbraccia 9710f29c75 1) v_of_rho has been rearranged in order to reduce the number of FFTs per step. 
Now the input of v_of_rho is the charge density in both real and reciprocal
space (always available within the scf loop); the output is unchanged. This
permits to get rid of one FFT for the calculation of V-Hartree and one for the
calculation of V-XC (\nabla rhr in GGA). Array dimensions removed from the list
of arguments of several routines (they are read from the modules). Unused
variables removed.
2) mix_rho has been modified in order to mix only the fourier components of the
smooth part of the density. The FFTs in the local-TF preconditioning are done
using the coarse mesh (cft3s). The performance of the mixing is almost
unchanged, but the mixing itself is much cheaper. Cleanup of unused variables.
Please, check for posible side effects of these modifications.
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3256 c92efa57-630b-4861-b058-cf58834340f0
 		2006-07-07 20:16:45 +00:00
..
Makefile Makefile updated to compile previous commit. 2006-06-29 16:12:02 +00:00
a_h.f90 More small changes to funct module, some clean up of the EXX part. 2005-11-04 11:47:42 +00:00
cg_readin.f90 - Variable cell: use Cesar Da Silva's version of the damping algorithm 2006-02-01 17:56:16 +00:00
cg_setup.f90 Old file format and related files deleted, makefiles updated accordingly 2006-03-23 11:00:52 +00:00
cg_setupdgc.f90 1) v_of_rho has been rearranged in order to reduce the number of FFTs per step. 2006-07-07 20:16:45 +00:00
cg_summary.f90 - Miscellaneous fixes of compilation errors left after last changes 2006-01-15 20:18:53 +00:00
cgcom.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
cgsolve.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
d2ion.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
dgcxc.f90 Modules/functionals.f90 modified. 2005-11-02 15:42:06 +00:00
dgcxc_spin.f90 Modules/functionals.f90 modified. 2005-11-02 15:42:06 +00:00
dgradcorr.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
dielec.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
drhodv.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
dvb_cc.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
dvpsi_e.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
dvpsi_kb.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
dyndiar.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
dynmat_init.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
dynmatcc.f90 1) v_of_rho has been rearranged in order to reduce the number of FFTs per step. 2006-07-07 20:16:45 +00:00
find_equiv_sites.f90 Manuale, dynmat.f90, copyright, misc 2003-01-28 12:28:11 +00:00
generate_dynamical_matrix.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
generate_effective_charges.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
h_h.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +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
phcg.f90 - Miscellaneous fixes of compilation errors left after last changes 2006-01-15 20:18:53 +00:00
pw_dot.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
rhod2vkb.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
solve_e.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
solve_ph.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
writedyn.f90 - Miscellaneous fixes of compilation errors left after last changes 2006-01-15 20:18:53 +00:00
zvscal.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00