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giannozz 752f5a0846 Missing broadcast causing crash in phonon with new restart and parallel 
execution. There are for sure others: results are incorrect.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2711 c92efa57-630b-4861-b058-cf58834340f0
 		2006-01-18 18:10:02 +00:00
..
Makefile Routines and variables used for molecular dynamics in PWscf merged into a single module. 2006-01-13 17:25:42 +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 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +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 new PW feature: 2005-03-17 14:47:46 +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 Changed nberrycic--->nberrycyc 2005-10-25 23:17:05 +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 The current index of k-point, used in exact-exchange and electric-field 2005-10-20 07:34:39 +00:00
cdiagh.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +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 The current index of k-point, used in exact-exchange and electric-field 2005-10-20 07:34:39 +00:00
cft3.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
cft3s.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
cft_3.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
cft_fftw.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
cft_sgi.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
cft_sp.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
cft_sun.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
cft_t3e.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
cfts_3.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
cgramg1.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +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 Routines and variables used for molecular dynamics in PWscf merged into a single module. 2006-01-13 17:25:42 +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 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
compute_dip.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
compute_fes_grads.f90 Various fixes for the new file format. Now this is the default unless 2006-01-18 17:20:40 +00:00
compute_rho.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
compute_scf.f90 Extensive clean-up and reorganisation of the routines for the calculation 2005-09-17 02:35:57 +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 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +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 Fixed some bugs introduced in the metadynamics by the recent modifications. 2006-01-17 16:52:56 +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 The printed HOMO LUMO levels were not correct with fixed occupations. 2006-01-03 15:13:22 +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 EXX minor cleanup and parallel implementation 2005-12-09 13:08:33 +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 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
gk_sort.f90 oops ... 2005-08-31 03:19:07 +00:00
gradcorr.f90 Various fixes for the new file format. Now this is the default unless 2006-01-18 17:20:40 +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 The current index of k-point, used in exact-exchange and electric-field 2005-10-20 07:34:39 +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 Routines and variables used for molecular dynamics in PWscf merged into a single module. 2006-01-13 17:25:42 +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 Routines and variables used for molecular dynamics in PWscf merged into a single module. 2006-01-13 17:25:42 +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 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
mix_pot.f90 error (..., -1) => infomsg 2005-08-30 16:27:58 +00:00
mix_rho.f90 error (..., -1) => infomsg 2005-08-30 16:27:58 +00:00
mode_group.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
move_ions.f90 Fixed some bugs introduced in the metadynamics by the recent modifications. 2006-01-17 16:52:56 +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 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +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 - Miscellaneous fixes of compilation errors left after last changes 2006-01-15 20:18:53 +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 Missing broadcast causing crash in phonon with new restart and parallel 2006-01-18 18:10:02 +00:00
pwcom.f90 Routines and variables used for molecular dynamics in PWscf merged into a single module. 2006-01-13 17:25:42 +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 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +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 Various fixes for the new file format. Now this is the default unless 2006-01-18 17:20:40 +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 Modules/functionals.f90 modified. 2005-11-02 15:42:06 +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 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +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 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +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 seqopn.f90 and diropn.f90 modified in such a way that the name of 2005-06-17 13:27:38 +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 input variables tot_magnetization and multiplicity were added to pw.x [silviu] 2006-01-01 12:16:46 +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 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
stres_ewa.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
stres_gradcorr.f90 More small changes to funct module, some clean up of the EXX part. 2005-11-04 11:47:42 +00:00
stres_har.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
stres_hub.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
stres_knl.f90 In parallel executoin, an unitialized variable was added to nonlocal stress 2005-09-22 14:03:29 +00:00
stres_loc.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
stres_us.f90 In parallel executoin, an unitialized variable was added to nonlocal stress 2005-09-22 14:03:29 +00:00
stress.f90 error (..., -1) => infomsg 2005-08-30 16:27:58 +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 Removed some "spaghetti" dependencies. C.S. 2006-01-13 17:13:27 +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 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +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 More small changes to funct module, some clean up of the EXX part. 2005-11-04 11:47:42 +00:00
vcsmd.f90 Routines and variables used for molecular dynamics in PWscf merged into a single module. 2006-01-13 17:25:42 +00:00
vcsubs.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +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 The current index of k-point, used in exact-exchange and electric-field 2005-10-20 07:34:39 +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