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degironc c209f8233b Modules/functionals.f90 modified. 
The idea is that module funct contains data defining the DFT functional in use
and a number of functions and subroutines to manage them.
Data are PRIVATE and are (shuold be) accessed and set only by function calls.
Basic drivers to compute XC quantities are also included.

It should be the main place where definitions for and calculation of xc
functionals are centralized.

In CPV printout [A.U.] replaced by [HARTREE A.U.] in many places.

stefano


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2411 c92efa57-630b-4861-b058-cf58834340f0
 		2005-11-02 15:42:06 +00:00
..
Makefile Changed symmetrization in the non-collinear case. 2005-10-21 13:01:42 +00:00
allocate_d3.f90 Machine-dependent definitions are now contained in two different files (both in /include): 2004-06-25 17:25:37 +00:00
bcast_d3_input.f90 Machine-dependent definitions are now contained in two different files (both in /include): 2004-06-25 17:25:37 +00:00
ch_psi_all2.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
close_open.f90 seqopn.f90 and diropn.f90 modified in such a way that the name of 2005-06-17 13:27:38 +00:00
d0rhod2v.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
d2mxc.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
d3_exc.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
d3_init.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
d3_readin.f90 The noncolinear version is not working in these programs. Added a call errore 2005-01-05 15:22:56 +00:00
d3_recover.f90 Old parallel variables (such as me mypool) removed from D3. 2004-11-04 12:09:48 +00:00
d3_setup.f90 Minor changes to error messages 2005-09-24 10:07:57 +00:00
d3_summary.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
d3_symdyn.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
d3_symdynph.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
d3_valence.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
d3com.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
d3dyn_cc.f90 Modules/functionals.f90 modified. 2005-11-02 15:42:06 +00:00
d3ionq.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
d3matrix.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
d3toten.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
d3vrho.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
davcio_drho2.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
dpsi_corr.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
dpsidpsidv.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
dpsidvdpsi.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
dqrhod2v.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
drho_cc.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
drho_drc.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
drhod2v.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
dvdpsi.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
dvscf.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
gen_dpdvp.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
gen_dwfc.f90 Old parallel variables (such as me mypool) removed from D3. 2004-11-04 12:09:48 +00:00
incdrhoscf2.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
openfild3.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
print_clock_d3.f90 Unit stdout (set in Modules/io_global.f90) is used to write on standard output 2003-11-06 13:06:49 +00:00
psymd0rho.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
qstar_d3.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
read_ef.f90 Old parallel variables (such as me mypool) removed from D3. 2004-11-04 12:09:48 +00:00
rotate_and_add_d3.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
set_d3irr.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
set_efsh.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
set_sym_irr.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
sgama_d3.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
solve_linter_d3.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
stop_d3.f90 iswitch flag removed; appropriate flags (as lscf, lmd, lphonon, etc.) should be used 2004-12-10 15:20:46 +00:00
sym_def1.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
symd0rho.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
trntnsc_3.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
w_1gauss.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
write_aux.f90 Machine-dependent definitions are now contained in two different files (both in /include): 2004-06-25 17:25:37 +00:00
write_d3dyn.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
write_igk.f90 - bug (alpha compiler) reported by Sergey has been fixed 2003-11-09 18:30:08 +00:00
writed3dyn_5.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00