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giannozz b3728c972f Also wavefunctions are read from the file in new format. For the time being 
wavefunctions are read, distributed across processors, written to file in
the old format. Very ineffective but it should work (at least in the fixed
cell case; variable-cell still to be fixed).


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2853 c92efa57-630b-4861-b058-cf58834340f0
 		2006-02-27 17:37:41 +00:00
..
Makefile - Makefile updated 2006-02-20 09:42:59 +00:00
a2fmod.f90 Electron-phonon calculation using Malgorzata's technique 2005-12-28 10:49:03 +00:00
add_bfield.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
add_efield.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
add_vuspsi.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
add_vuspsi_nc.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
addusdens.f90 realus now compile in parallel 2005-12-01 11:09:42 +00:00
addusforce.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
addusstress.f90 Stress in the noncollinear/spin-orbit case added. 2006-02-10 15:02:48 +00:00
allocate_fft.f90 More cleanup of the mixing 2005-06-01 19:12:25 +00:00
allocate_locpot.f90 Machine-dependent definitions are now contained in two different files (both in /include): 2004-06-25 17:25:37 +00:00
allocate_nlpot.f90 Bands.x calculates the expectation value of the spin operator on each 2005-11-07 11:07:36 +00:00
allocate_wfc.f90 Restart with new format works (sort of: charge density and wavefunctions 2006-01-30 16:17:30 +00:00
atomic_rho.f90 - Minor changes to output: warnings only where appropriate 2005-10-06 18:16:17 +00:00
atomic_wfc.f90 - Minor changes to output: warnings only where appropriate 2005-10-06 18:16:17 +00:00
atomic_wfc_nc.f90 Added the possibility to mix scalar relativistic and fully relativistic 2005-12-21 16:30:00 +00:00
becmod.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
bp_c_phase.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
bp_calc_btq.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
bp_qvan3.f90 more end --> end subroutine [Gerardo] 2005-05-12 15:19:08 +00:00
bp_radin.f *** empty log message *** 2003-06-11 20:07:53 +00:00
bp_strings.f90 Added copyright notice where missing (please check) 2005-03-21 14:01:19 +00:00
bp_ylm_q.f out-of-bound error in Berry Phase calculation 2004-01-14 20:14:07 +00:00
c_bands.f90 The current index of k-point, used in exact-exchange and electric-field 2005-10-20 07:34:39 +00:00
c_gemm.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
c_phase_field.f90 slightly faster Berry's phase electric field. 2006-02-06 18:15:45 +00:00
ccalbec.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
ccalbec_nc.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
ccgdiagg.f90 Cleanup. C.S. 2006-02-03 20:23:08 +00:00
cdiagh.f90 - fixed a bug that was causing the code to hang when checking 2006-02-07 13:46:56 +00:00
cdiaghg.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
cdiisg_nc.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
cegterg.f90 Fixed a bug in Davidson diagonalisation with parallel subspace-diag. 2006-02-07 15:56:44 +00:00
cft3.f90 Added __USE_3D_FFT option for testing purposes. In serial execution, it 2006-02-21 16:15:32 +00:00
cft3s.f90 Support for FFT v.3 added (for good this time) 2006-02-22 17:38:10 +00:00
cgramg1.f90 Fixed an error in the Gram-Schmidt orthogonalisation. 2006-02-07 15:55:53 +00:00
cgramg1_nc.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
checkallsym.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
checksym.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
cinitcgg.f90 The current index of k-point, used in exact-exchange and electric-field 2005-10-20 07:34:39 +00:00
clean_pw.f90 Some more FFT cleanup 2006-02-16 16:45:19 +00:00
close_files.f90 Order in wavefunctions extrapolation made independent from the order in potential extrapolation. 2005-01-10 06:56:14 +00:00
complex_diis_module.f90 All functions used to generate random number collected in a single module. Added two routines 2006-01-25 04:24:49 +00:00
compute_dip.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
compute_fes_grads.f90 ... oops, wrong file in the previous commit. 2006-02-17 14:42:40 +00:00
compute_rho.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
compute_scf.f90 - Variable cell: use Cesar Da Silva's version of the damping algorithm 2006-02-01 17:56:16 +00:00
coset.f90 Division by zero without any check: added an error message. 2004-05-17 06:27:55 +00:00
cryst_to_car.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
cubicsym.f90 The names of two symmetry operations were wrong. (Contributed by R. Mazzarello) 2005-11-15 16:52:08 +00:00
d_matrix.f90 All functions used to generate random number collected in a single module. Added two routines 2006-01-25 04:24:49 +00:00
data_structure.f90 error (..., -1) => infomsg 2005-08-30 16:27:58 +00:00
davcio.f90 error (..., -1) => infomsg 2005-08-30 16:27:58 +00:00
deriv_drhoc.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
diis_base.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
diropn.f90 seqopn.f90 and diropn.f90 modified in such a way that the name of 2005-06-17 13:27:38 +00:00
divide.f90 References to para module replaced (everywhere in PW ) by references to mp_global, pfft, pffts. 2004-09-27 09:11:56 +00:00
divide_et_impera.f90 More small changes to funct module, some clean up of the EXX part. 2005-11-04 11:47:42 +00:00
dndepsilon.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
dndtau_of_k.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
dprojdepsilon.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
dprojdtau.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
dqvan2.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
drhoc.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
dvloc_of_g.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
dynamics_module.f90 dynamics splitted into two different routines, one for Verlet dynamics, the other 2006-02-09 21:46:06 +00:00
efermig.f90 Minor cleanup 2005-12-28 16:36:43 +00:00
efermit.f90 Minor cleanup 2005-12-28 16:36:43 +00:00
electrons.f90 Bug fix: HOMO-LUMO levels with fixed occupations ware wrong in some cases. 2006-02-14 17:04:01 +00:00
enfdos.f90 Electron-phonon calculation with new algorithm works in parallel 2006-01-05 19:02:22 +00:00
eqvect.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
error_handler.f90 module allocate, calls to mallocate, mfree removed 2003-02-07 16:04:36 +00:00
estimate.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
ewald.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
ewald_dipole.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
exx.f90 mispelled variable... sorry 2006-02-09 08:44:04 +00:00
fftw.f90 module allocate, calls to mallocate, mfree removed 2003-02-07 16:04:36 +00:00
force_cc.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
force_corr.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
force_ew.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
force_hub.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
force_lc.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
force_us.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
forces.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
g_psi.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
g_psi_mod.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
g_psi_nc.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
gen_at_dj.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
gen_at_dy.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
gen_us_dj.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
gen_us_dy.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
get_locals.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
ggen.f90 Added __USE_3D_FFT option for testing purposes. In serial execution, it 2006-02-21 16:15:32 +00:00
gk_sort.f90 oops ... 2005-08-31 03:19:07 +00:00
gradcorr.f90 Support for FFT v.3 added (for good this time) 2006-02-22 17:38:10 +00:00
gweights.f90 Do not stop if Fermi energy cannot be calculated in a non scf run: 2005-09-14 13:54:24 +00:00
h_1psi.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
h_1psi_nc.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
h_epsi_her.f90 slightly faster Berry's phase electric field. 2006-02-06 18:15:45 +00:00
h_psi.f90 More small changes to funct module, some clean up of the EXX part. 2005-11-04 11:47:42 +00:00
h_psi_nc.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
hexsym.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
hinit0.f90 Cleanup. C.S. 2006-01-05 17:30:30 +00:00
hinit1.f90 Cleanup. C.S. 2006-01-05 17:30:30 +00:00
init_at_1.f90 - Minor changes to output: warnings only where appropriate 2005-10-06 18:16:17 +00:00
init_ns.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
init_paw_1.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
init_paw_2.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
init_pool.f90 Fixed other problems related to the image-parallelisation of NEB and SMD. 2005-02-06 11:04:03 +00:00
init_run.f90 Restart with new format works (sort of: charge density and wavefunctions 2006-01-30 16:17:30 +00:00
init_us_1.f90 Various fixes for the new file format. Now this is the default unless 2006-01-18 17:20:40 +00:00
init_us_2.f90 - few implicit real to integer type conversion made explicit 2005-08-31 09:19:39 +00:00
init_vloc.f90 Patches from Axel Kohlmayer: 2004-10-26 09:32:48 +00:00
input.f90 The code stops in the noncollinear case if wfc_order > 0. 2006-02-16 13:38:28 +00:00
interpolate.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
inverse_s.f90 Changed symmetrization in the non-collinear case. 2005-10-21 13:01:42 +00:00
io_pot.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
ions.f90 old bfgs algorithm removed. C.S. 2005-09-27 06:43:44 +00:00
irrek.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
iweights.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
kpoint_grid.f90 Time reversal symmetry is also exploited in noncollinear spin case (A. Smogunov) 2005-11-10 09:09:20 +00:00
lchk_tauxk.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
linmin.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
make_pointlists.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
memory.f90 Restart with new format works (sort of: charge density and wavefunctions 2006-01-30 16:17:30 +00:00
mix_pot.f90 error (..., -1) => infomsg 2005-08-30 16:27:58 +00:00
mix_rho.f90 - Variable cell: use Cesar Da Silva's version of the damping algorithm 2006-02-01 17:56:16 +00:00
mode_group.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
move_ions.f90 dynamics splitted into two different routines, one for Verlet dynamics, the other 2006-02-09 21:46:06 +00:00
multable.f90 Extensive module cleanup: DP moved from wrong place (parameters) to the 2004-01-23 15:08:03 +00:00
n_plane_waves.f90 Restart with new format works (sort of: charge density and wavefunctions 2006-01-30 16:17:30 +00:00
new_ns.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
newd.f90 Added the possibility to mix scalar relativistic and fully relativistic 2005-12-21 16:30:00 +00:00
noncol.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
ns_adj.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
openfil.f90 Various fixes for the new file format. Now this is the default unless 2006-01-18 17:20:40 +00:00
ortho.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
orthoatwfc.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
output_tau.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
para.f90 Support for FFT v.3 added (for good this time) 2006-02-22 17:38:10 +00:00
paw.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
potinit.f90 Small change. Magnetization is printed only when calculated. 2005-09-02 07:37:32 +00:00
print_clock_pw.f90 more changes to the EXX part 2005-08-08 14:56:35 +00:00
psymrho.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
psymrho_mag.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
punch.f90 Various fixes for the new file format. Now this is the default unless 2006-01-18 17:20:40 +00:00
pw_gemm.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
pw_restart.f90 Also wavefunctions are read from the file in new format. For the time being 2006-02-27 17:37:41 +00:00
pwcom.f90 Added an input variable to specify the convergence threshold for variable-cell relaxations. 2006-01-25 13:33:56 +00:00
pwscf.f90 Stop by user request (prefix.EXIT) was not working for CP. Fixed and reorganised. 2005-12-17 17:40:37 +00:00
qvan2.f90 - few implicit real to integer type conversion made explicit 2005-08-31 09:19:39 +00:00
rcgdiagg.f90 Cleanup. C.S. 2006-02-03 20:23:08 +00:00
rdiagh.f90 Cleanup. C.S. 2006-02-07 16:01:07 +00:00
rdiaghg.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
read_conf_from_file.f90 Various fixes for the new file format. Now this is the default unless 2006-01-18 17:20:40 +00:00
read_file.f90 Also wavefunctions are read from the file in new format. For the time being 2006-02-27 17:37:41 +00:00
read_ncpp.f90 More small changes to funct module, some clean up of the EXX part. 2005-11-04 11:47:42 +00:00
read_pseudo.f90 Added copyright notice where missing (please check) 2005-03-21 14:01:19 +00:00
readin.f90 Another fix for new format: USPP was not correctly set 2006-01-19 15:44:56 +00:00
readnewvan.f90 Modules/functionals.f90 modified. 2005-11-02 15:42:06 +00:00
readvan.f90 More small changes to funct module, some clean up of the EXX part. 2005-11-04 11:47:42 +00:00
real_diis_module.f90 All functions used to generate random number collected in a single module. Added two routines 2006-01-25 04:24:49 +00:00
realus.f90 There was a copy of part of the splinelib module in PW/realus.f90. 2005-12-21 15:12:41 +00:00
regterg.f90 Davidson with parallel subspace diagonalization implemented. At startup the code automatically 2006-02-03 20:20:55 +00:00
remove_atomic_rho.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
report_mag.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
reset_k_points.f90 PW, Gamma and NEB are now unified. 2003-12-10 14:57:07 +00:00
restart.f90 Removed some "spaghetti" dependencies. C.S. 2006-01-13 17:13:27 +00:00
restart_from_file.f90 - Variable cell: use Cesar Da Silva's version of the damping algorithm 2006-02-01 17:56:16 +00:00
restart_in_electrons.f90 error (..., -1) => infomsg 2005-08-30 16:27:58 +00:00
restart_in_ions.f90 error (..., -1) => infomsg 2005-08-30 16:27:58 +00:00
rgen.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
rho2zeta.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
rinitcgg.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
rotate_wfc.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
rotate_wfc_gamma.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
rotate_wfc_nc.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
ruotaijk.f90 Extensive module cleanup: DP moved from wrong place (parameters) to the 2004-01-23 15:08:03 +00:00
s_1psi.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
s_axis_to_ca.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
s_gemm.f90 Unit stdout (set in Modules/io_global.f90) is used to write on standard output 2003-11-04 10:53:05 +00:00
s_psi.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
s_psi_nc.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
save_in_cbands.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
save_in_electrons.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
save_in_ions.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
scala_cdiag.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
scala_cdiaghg.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
scala_utils.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
scale_h.f90 Very serious bug in variable-cell dynamics and optimization: 2004-12-17 15:43:57 +00:00
scopy_t3e.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
seqopn.f90 seqopn.f90 and diropn.f90 modified in such a way that the name of 2005-06-17 13:27:38 +00:00
set_fft_dim.f90 References to brilz replaced everywhere by cell_base. 2004-04-02 10:30:15 +00:00
set_hubbard_l.f90 Fixed a bug in LDA+U (ns was not always initialized in the correct way). Some cleanup. 2004-12-09 07:20:57 +00:00
set_kplusb.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
set_kplusq.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
set_kup_and_kdw.f90 More small changes to funct module, some clean up of the EXX part. 2005-11-04 11:47:42 +00:00
set_rhoc.f90 - Minor changes to output: warnings only where appropriate 2005-10-06 18:16:17 +00:00
set_vrs.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
setlocal.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
setqf.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
setup.f90 xlf complains about missing comma in format 2006-02-15 17:17:08 +00:00
setupkpt.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
sgam_at.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
sgam_at_mag.f90 Time reversal symmetry is also exploited in noncollinear spin case (A. Smogunov) 2005-11-10 09:09:20 +00:00
sgam_ph.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
sgama.f90 Comment 2005-11-14 08:50:52 +00:00
show_memory.f90 Machine-dependent definitions are now contained in two different files (both in /include): 2004-06-25 17:25:37 +00:00
smallg_q.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
sph_ind.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
spinor.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
startup.f90 Fixed a bug in the way wg_set variable was initialised (problem affecting parallel NEB calculations). 2005-03-09 17:54:38 +00:00
stop_run.f90 Extensive clean-up and reorganisation of meta-dynamics. The algorithm 2005-12-07 04:22:30 +00:00
stres_cc.f90 Stress in the noncollinear/spin-orbit case added. 2006-02-10 15:02:48 +00:00
stres_ewa.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
stres_gradcorr.f90 Stress in the noncollinear/spin-orbit case added. 2006-02-10 15:02:48 +00:00
stres_har.f90 Stress in the noncollinear/spin-orbit case added. 2006-02-10 15:02:48 +00:00
stres_hub.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
stres_knl.f90 Stress in the noncollinear/spin-orbit case added. 2006-02-10 15:02:48 +00:00
stres_loc.f90 Stress in the noncollinear/spin-orbit case added. 2006-02-10 15:02:48 +00:00
stres_us.f90 Stress in the noncollinear/spin-orbit case added. 2006-02-10 15:02:48 +00:00
stress.f90 Stress in the noncollinear/spin-orbit case added. 2006-02-10 15:02:48 +00:00
struct_fact.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
sum_band.f90 Added the possibility to mix scalar relativistic and fully relativistic 2005-12-21 16:30:00 +00:00
sumkg.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
sumkt.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
summary.f90 Bug fix: HOMO-LUMO levels with fixed occupations ware wrong in some cases. 2006-02-14 17:04:01 +00:00
swap.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
symrho.f90 EXX minor cleanup and parallel implementation 2005-12-09 13:08:33 +00:00
symrho_mag.f90 Time reversal symmetry is also exploited in noncollinear spin case (A. Smogunov) 2005-11-10 09:09:20 +00:00
symscalar.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
symtns.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
symvect.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
symz.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
tabd.f90 corrected a typo for Cobalt in tabd.f90 2006-02-16 08:02:36 +00:00
trntns.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
trnvecc.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
trnvect.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
tweights.f90 Do not stop if Fermi energy cannot be calculated in a non scf run: 2005-09-14 13:54:24 +00:00
update_pot.f90 Fixed a bug in the potential extrapolation: the structure factors must be computed 2006-01-05 17:29:59 +00:00
updathes.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
upf_to_internal.f90 Added the possibility to mix scalar relativistic and fully relativistic 2005-12-21 16:30:00 +00:00
usnldiag.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
usnldiag_nc.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
v_of_rho.f90 Stress in the noncollinear/spin-orbit case added. 2006-02-10 15:02:48 +00:00
vcsmd.f90 - Variable cell: use Cesar Da Silva's version of the damping algorithm 2006-02-01 17:56:16 +00:00
vcsubs.f90 - Variable cell: use Cesar Da Silva's version of the damping algorithm 2006-02-01 17:56:16 +00:00
vhpsi.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
vhpsi_nc.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
vloc_of_g.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
vloc_psi.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
vpack.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
w0gauss.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
w1gauss.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
wfcinit.f90 All functions used to generate random number collected in a single module. Added two routines 2006-01-25 04:24:49 +00:00
wgauss.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
write_config_to_file.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
write_ns.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
wsweight.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00