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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
add_dkmds.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
add_for_charges.f90 error (..., -1) => infomsg 2005-08-30 16:27:58 +00:00
add_zstar_ue.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
add_zstar_ue_us.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
addcore.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
adddvepsi_us.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
adddvscf.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
addnlcc.f90 Modules/functionals.f90 modified. 2005-11-02 15:42:06 +00:00
addnlcc_zstar_eu_us.f90 Modules/functionals.f90 modified. 2005-11-02 15:42:06 +00:00
addusdbec.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
addusddens.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
addusddense.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
addusdynmat.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
addusldos.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
allocate_part.f90 Machine-dependent definitions are now contained in two different files (both in /include): 2004-06-25 17:25:37 +00:00
allocate_phq.f90 Raman calculation with 2nd-order response by Michele Lazzeri added 2005-03-04 17:46:02 +00:00
bcast_ph_input.f90 Updated documentation for simplified interatomic force constants calculation 2005-07-20 14:57:21 +00:00
bcast_ph_input1.f90 Machine-dependent definitions are now contained in two different files (both in /include): 2004-06-25 17:25:37 +00:00
cft_wave.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
cg_psi.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
cgsolve_all.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
ch_psi_all.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
chi_test.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
close_phq.f90 variable "okvan" moved to module "uspp" + minor cleanup 2005-03-28 13:55:19 +00:00
compute_alphasum.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
compute_becalp.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
compute_becsum.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
compute_drhous.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
compute_dvloc.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
compute_nldyn.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
compute_qdipol.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
compute_weight.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
d2ionq.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
davcio_drho.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
deallocate_part.f90 Added copyright notice where missing (please check) 2005-03-21 14:01:19 +00:00
deallocate_phq.f90 Added copyright notice where missing (please check) 2005-03-21 14:01:19 +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
dhdrhopsi.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
dielec_test.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
dmxc.f90 Modules/functionals.f90 modified. 2005-11-02 15:42:06 +00:00
dmxc_spin.f90 Modules/functionals.f90 modified. 2005-11-02 15:42:06 +00:00
drho.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
drhodvloc.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
drhodvnl.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
drhodvus.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
dv_of_drho.f90 Modules/functionals.f90 modified. 2005-11-02 15:42:06 +00:00
dvanqq.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
dvkb3.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_e2.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
dvqpsi_us.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
dvqpsi_us_only.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
dyndia.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
dynmat0.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
dynmat_us.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
dynmatcc.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
dynmatrix.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
ef_shift.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
el_opt.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
elph.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
elphon.f90 Do not stop if Fermi energy cannot be calculated in a non scf run: 2005-09-14 13:54:24 +00:00
h_psiq.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
hdiag.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
incdrhoscf.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
incdrhous.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
io_pattern.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
localdos.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
newdq.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
openfilq.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
pcgreen.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
phcom.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
phonon.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
phq_init.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
phq_readin.f90 Updated documentation for simplified interatomic force constants calculation 2005-07-20 14:57:21 +00:00
phq_recover.f90 Updated documentation for simplified interatomic force constants calculation 2005-07-20 14:57:21 +00:00
phq_setup.f90 error (..., -1) => infomsg 2005-08-30 16:27:58 +00:00
phq_summary.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
phqscf.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
print_clock_ph.f90 More minor changes to restart, cpu time printout 2005-04-21 14:37:21 +00:00
psidspsi.f90 error (..., -1) => infomsg 2005-08-30 16:27:58 +00:00
psymdvscf.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
psyme.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
psyme2.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
punch_plot_e.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
punch_plot_ph.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
q2qstar_ph.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
q_points.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
raman.f90 Updated documentation for simplified interatomic force constants calculation 2005-07-20 14:57:21 +00:00
raman_mat.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
ramanm.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
random_matrix.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
rotate_and_add_dyn.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
set_drhoc.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
set_dvscf.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
set_irr.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
set_irr_mode.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
set_irr_nosym.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
setlocq.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
setqmod.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
setup_dgc.f90 Modules/functionals.f90 modified. 2005-11-02 15:42:06 +00:00
smallgq.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
solve_e.f90 Replace two pointers that ifort doesn't seem to like with allocatable 2005-10-03 16:39:15 +00:00
solve_e2.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
solve_e_nscf.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
solve_linter.f90 Replace two pointers that ifort doesn't seem to like with allocatable 2005-10-03 16:39:15 +00:00
star_q.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
stop_ph.f90 iswitch flag removed; appropriate flags (as lscf, lmd, lphonon, etc.) should be used 2004-12-10 15:20:46 +00:00
sym_and_write_zue.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
sym_def.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
sym_elop.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
symdvscf.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
symdyn_munu.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
symdynph_gq.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
syme.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
syme2.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
symram.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
tra_write_matrix.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
trntnsc.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
trntnsr_3.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
write_dyn_on_file.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
write_epsilon_and_zeu.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
write_matrix.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
write_ramtns.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
zstar_eu.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
zstar_eu_us.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00