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giannozz a08b044991 More consistent fix. 
May the authors of the following comment explain it?
      USE input_parameters,     ONLY : pseudo_dir
                                     ! warning, pseudo_dir in the data-file
                                     ! should always point to the original
                                     ! dir specified in the input.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7837 c92efa57-630b-4861-b058-cf58834340f0
 		2011-06-06 13:36:16 +00:00
..
Makefile Variables nk1,nk2,nk3,k1,k2,k3, moved from tetrahedron module into module 2011-05-05 14:25:03 +00:00
a2fmod.f90 Variables nk1,nk2,nk3,k1,k2,k3, moved from tetrahedron module into module 2011-05-05 14:25:03 +00:00
add_bfield.f90 More attempts to clean up the magnetization mess: 2011-02-13 20:33:35 +00:00
add_efield.f90 NEB in CP removed - should be re-added following the same logic as for 2010-11-15 10:37:32 +00:00
add_paw_to_deeq.f90 Removed the circular dependence introduced by previous commit. 2010-07-05 16:11:35 +00:00
add_vuspsi.f90 Several bad INTENT's fixed (courtesy of Vittorio Zecca) 2010-04-12 19:59:12 +00:00
addusdens.f90 More variable harmonization: ig1,ig2,ig3 => mill 2010-12-05 13:07:09 +00:00
addusforce.f90 Small change. 2010-12-29 16:04:49 +00:00
addusstress.f90 More variable harmonization: ig1,ig2,ig3 => mill 2010-12-05 13:07:09 +00:00
allocate_bp_efield.f90 More variable unification: module gvecs and gsmooth merged (new name: gvecs), 2010-12-24 10:19:22 +00:00
allocate_fft.f90 a) a module displaced from Modules/ to CPV/ 2011-01-04 18:45:48 +00:00
allocate_locpot.f90 More merge of grid dimensions: 2010-10-26 08:28:22 +00:00
allocate_nlpot.f90 Standard for empty character variable is ' ', not '' 2011-05-11 08:03:44 +00:00
allocate_wfc.f90 More cleanup: spelling of Quantum ESPRESSO, CMPLX explicitly cast, f_defs.h 2009-08-01 17:48:59 +00:00
atomic_rho.f90 More merge of grid dimensions: 2010-10-26 08:28:22 +00:00
atomic_wfc.f90 In the spin-orbit magnetic case, the starting wavefunctions are initialized 2011-03-15 16:56:08 +00:00
average_pp.f90 More cleanup: spelling of Quantum ESPRESSO, CMPLX explicitly cast, f_defs.h 2009-08-01 17:48:59 +00:00
becmod.f90 Small cleanup. Added the routine becscal. 2010-07-18 14:11:55 +00:00
bp_c_phase.f90 Berry phase calculation implemented for LSDA and fixed occupancies, 2011-03-01 09:19:16 +00:00
bp_calc_btq.f90 Problem fix: the Berry phase routine did not support the US PPs and 2008-07-31 14:10:35 +00:00
bp_qvan3.f90 More Berry cleanup 2007-10-30 09:19:39 +00:00
bp_strings.f90 More cleanup: spelling of Quantum ESPRESSO, CMPLX explicitly cast, f_defs.h 2009-08-01 17:48:59 +00:00
buffers.f90 slight change to buffer management. 2010-11-04 12:49:42 +00:00
c_bands.f90 in c_bands change call stop_ru to return. Stop_run is anyway called 2010-11-01 21:04:15 +00:00
c_phase_field.f90 More variable unification: module gvecs and gsmooth merged (new name: gvecs), 2010-12-24 10:19:22 +00:00
ccgdiagg.f90 More cleanup: spelling of Quantum ESPRESSO, CMPLX explicitly cast, f_defs.h 2009-08-01 17:48:59 +00:00
cdiagh.f90 Cleanup: removal of references to input_parameters and to my_image_id 2011-03-30 19:36:55 +00:00
cdiaghg.f90 some cleaning related to lpath and exx with images 2011-03-25 16:39:41 +00:00
cegterg.f90 me_image replace with ionode in weights. eliminatinted obsolete me_image 2011-03-30 10:23:57 +00:00
clean_pw.f90 Variables allocated for exact exzchange calculations are deallocated at 2011-04-28 14:03:25 +00:00
close_files.f90 old neb files erased from PW dir. flag changed with lflag in stop_run 2010-11-05 17:06:02 +00:00
commutator_Hx_psi.f90 Misleading error message corrected. 2011-03-29 14:08:02 +00:00
compute_becsum.f90 Variable ecutwfc moved from "gvect" to "wvfct" 2010-12-22 21:44:25 +00:00
compute_deff.f90 adding one more copyright statement to a file 2010-11-13 08:45:42 +00:00
compute_dip.f90 More merge of grid dimensions: 2010-10-26 08:28:22 +00:00
compute_qdipol.f90 Minor partial cleanup. Many routines declared unused variables. Many others 2009-02-25 15:58:53 +00:00
compute_qdipol_so.f90 More instances of nonstandard forms for "Quantum ESPRESSO" 2010-01-18 13:46:16 +00:00
compute_rho.f90 Minor cleanup. 2010-08-01 07:04:09 +00:00
compute_ux.f90 More cleanup: spelling of Quantum ESPRESSO, CMPLX explicitly cast, f_defs.h 2009-08-01 17:48:59 +00:00
coset.f90 Division by zero without any check: added an error message. 2004-05-17 06:27:55 +00:00
d_matrix.f90 More symmetry cleanup: symmetries in cartesian axis are calculated once 2010-02-18 14:47:03 +00:00
data_structure.f90 Initial step towards the commit of a brand new module for continuum solvation in PW. All the modifications in the files are within 2011-04-21 16:12:36 +00:00
deriv_drhoc.f90 More cleanup: spelling of Quantum ESPRESSO, CMPLX explicitly cast, f_defs.h 2009-08-01 17:48:59 +00:00
divide.f90 More patches by Axel: all occurrences of "index" replaced by "idx". 2006-12-01 14:41:55 +00:00
divide_class.f90 Bug fix: A problem with the D_4h group when the matrices of the group are 2011-06-02 16:22:36 +00:00
divide_class_so.f90 Bug fix: A problem with the D_4h group when the matrices of the group are 2011-06-02 16:22:36 +00:00
divide_et_impera.f90 More cleanup: spelling of Quantum ESPRESSO, CMPLX explicitly cast, f_defs.h 2009-08-01 17:48:59 +00:00
dqvan2.f90 qvan2.f90 modified again so that i) it works for non-openMP case, and 2009-09-13 16:59:24 +00:00
drhoc.f90 More cleanup: spelling of Quantum ESPRESSO, CMPLX explicitly cast, f_defs.h 2009-08-01 17:48:59 +00:00
dvloc_of_g.f90 More cleanup: spelling of Quantum ESPRESSO, CMPLX explicitly cast, f_defs.h 2009-08-01 17:48:59 +00:00
dynamics_module.f90 Check on input variable consistency displaced to where it belongs 2011-06-05 19:36:23 +00:00
efermig.f90 Misc small corrections/updates/additions 2010-05-20 13:20:32 +00:00
efermit.f90 Misc small corrections/updates/additions 2010-05-20 13:20:32 +00:00
electrons.f90 Initial step towards the commit of a brand new module for continuum solvation in PW. All the modifications in the files are within 2011-04-21 16:12:36 +00:00
eqvect.f90 More cleanup: spelling of Quantum ESPRESSO, CMPLX explicitly cast, f_defs.h 2009-08-01 17:48:59 +00:00
esm.f90 Added subroutines for Effective Screening Medium method 2011-04-15 19:17:09 +00:00
ewald.f90 Added subroutines for Effective Screening Medium method 2011-04-15 19:17:09 +00:00
ewald_dipole.f90 More cleanup: spelling of Quantum ESPRESSO, CMPLX explicitly cast, f_defs.h 2009-08-01 17:48:59 +00:00
exx.f90 exx allocation problems with NEB solved. bug reported by Hannu Komsa 2011-05-05 11:38:48 +00:00
find_group.f90 More cleanup: spelling of Quantum ESPRESSO, CMPLX explicitly cast, f_defs.h 2009-08-01 17:48:59 +00:00
force_cc.f90 More merge of grid dimensions: 2010-10-26 08:28:22 +00:00
force_corr.f90 More merge of grid dimensions: 2010-10-26 08:28:22 +00:00
force_ew.f90 Added subroutines for Effective Screening Medium method 2011-04-15 19:17:09 +00:00
force_hub.f90 LDA+U at gamma, spin polarized: I think that the routine dndtau_gamma 2011-05-10 15:24:58 +00:00
force_lc.f90 Added subroutines for Effective Screening Medium method 2011-04-15 19:17:09 +00:00
force_us.f90 Bug fix: forces in the spin-orbit case were not accurate. 2010-12-29 15:59:28 +00:00
forces.f90 Cleanup of force routine. Like for stress, if verbosity='high' the various 2011-05-23 20:33:46 +00:00
forces_bp_efield.f90 More variable unification: module gvecs and gsmooth merged (new name: gvecs), 2010-12-24 10:19:22 +00:00
g2_kin.f90 More minor variable name harmonization 2010-12-23 11:27:11 +00:00
g_psi.f90 More merge of noncolinear stuff 2007-01-21 20:09:10 +00:00
g_psi_mod.f90 Minor cleanup: v(0) calculated together with v; non_scf routine 2007-01-23 17:31:15 +00:00
gen_at_dj.f90 More variable harmonization: ig1,ig2,ig3 => mill 2010-12-05 13:07:09 +00:00
gen_at_dy.f90 More variable harmonization: ig1,ig2,ig3 => mill 2010-12-05 13:07:09 +00:00
gen_us_dj.f90 More variable harmonization: ig1,ig2,ig3 => mill 2010-12-05 13:07:09 +00:00
gen_us_dy.f90 More variable harmonization: ig1,ig2,ig3 => mill 2010-12-05 13:07:09 +00:00
generate_vdW_kernel_table.f90 Startup routines mp_start and mp_env merged into one 2011-01-17 21:05:54 +00:00
get_locals.f90 More merge of grid dimensions: 2010-10-26 08:28:22 +00:00
gk_sort.f90 Several bad INTENT's fixed (courtesy of Vittorio Zecca) 2010-04-12 19:59:12 +00:00
gradcorr.f90 Initial step towards the commit of a brand new module for continuum solvation in PW. All the modifications in the files are within 2011-04-21 16:12:36 +00:00
gweights.f90 There still some confusion about the meaning of the various energy terms. 2006-09-29 13:35:55 +00:00
h_1psi.f90 This is the first iteration in trying to implement a real space treatment of 2009-04-02 16:05:09 +00:00
h_epsi_her_apply.f90 removal of unused variables 2010-09-02 10:21:40 +00:00
h_epsi_her_set.f90 Variable ecutwfc moved from "gvect" to "wvfct" 2010-12-22 21:44:25 +00:00
h_psi.f90 - task groups variables moved inside fft_type 2011-01-23 18:12:50 +00:00
h_psi_meta.f90 More variable unification: module gvecs and gsmooth merged (new name: gvecs), 2010-12-24 10:19:22 +00:00
hinit0.f90 Variable ecutwfc moved from "gvect" to "wvfct" 2010-12-22 21:44:25 +00:00
hinit1.f90 Fixed nasty out-of-bound error in PW/scale_h.f90, affecting variable-cell 2011-04-21 15:06:04 +00:00
init_at_1.f90 More cleanup: spelling of Quantum ESPRESSO, CMPLX explicitly cast, f_defs.h 2009-08-01 17:48:59 +00:00
init_ns.f90 Added Ti, Zr, Hf to the list of elements for which DFT+U is allowed. 2010-06-23 09:40:25 +00:00
init_run.f90 Initial step towards the commit of a brand new module for continuum solvation in PW. All the modifications in the files are within 2011-04-21 16:12:36 +00:00
init_us_1.f90 More cleanup: spelling of Quantum ESPRESSO, CMPLX explicitly cast, f_defs.h 2009-08-01 17:48:59 +00:00
init_us_2.f90 More variable harmonization: ig1,ig2,ig3 => mill 2010-12-05 13:07:09 +00:00
init_vloc.f90 More cleanup: spelling of Quantum ESPRESSO, CMPLX explicitly cast, f_defs.h 2009-08-01 17:48:59 +00:00
input.f90 Check on input variable consistency displaced to where it belongs 2011-06-05 19:36:23 +00:00
interpolate.f90 More variable unification: module gvecs and gsmooth merged (new name: gvecs), 2010-12-24 10:19:22 +00:00
io_rho_xml.f90 - communicator passed as imput parameter to xml I/O subroutines 2011-02-27 18:13:30 +00:00
irrek.f90 Minor symmetry cleanup: S^{-1} moved to symmetry module and its usage 2010-01-09 15:21:34 +00:00
iweights.f90 - scatter/gather like subroutines that act on fft grids, 2008-01-08 09:19:31 +00:00
kpoint_grid.f90 Cleanup: removal of references to input_parameters and to my_image_id 2011-03-30 19:36:55 +00:00
lchk_tauxk.f90 More cleanup: spelling of Quantum ESPRESSO, CMPLX explicitly cast, f_defs.h 2009-08-01 17:48:59 +00:00
make.depend Yet another problem with nk1 nk2 nk3 etc: example07 wasn't working any 2011-05-17 15:04:29 +00:00
make_pointlists.f90 "a_0" renamed "alat" in printout to prevent confusion with Bohr radius 2011-05-17 11:18:28 +00:00
makov_payne.f90 Initial step towards the commit of a brand new module for continuum solvation in PW. All the modifications in the files are within 2011-04-21 16:12:36 +00:00
martyna_tuckerman.f90 More variable unification: module gvecs and gsmooth merged (new name: gvecs), 2010-12-24 10:19:22 +00:00
memory_report.f90 More merge of grid dimensions: 2010-10-26 08:28:22 +00:00
mix_pot.f90 diropn moved from PW/ into module io_files (where it belongs). davcio also 2010-06-13 11:29:12 +00:00
mix_rho.f90 Cleanup 2011-03-08 15:51:43 +00:00
move_ions.f90 Fixed possible crash in variable-cell calculations when the final cell volume 2011-04-26 15:04:39 +00:00
ms2.f90 ms2 changes in errore message. Riccardo di Meo 2011-06-01 12:54:10 +00:00
multable.f90 Minor symmetry cleanup: S^{-1} moved to symmetry module and its usage 2010-01-09 15:21:34 +00:00
n_plane_waves.f90 Fix for very exotic output format problem + minor changes 2006-08-24 17:49:26 +00:00
new_ns.f90 More symmetry cleanup (sort of). Symmetry-related variables, together with 2010-02-12 20:57:55 +00:00
new_occ.f90 Cleanup. 2011-03-22 17:45:20 +00:00
newd.f90 More variable harmonization: ig1,ig2,ig3 => mill 2010-12-05 13:07:09 +00:00
non_scf.f90 More cleanup: spelling of Quantum ESPRESSO, CMPLX explicitly cast, f_defs.h 2009-08-01 17:48:59 +00:00
noncol.f90 A missing change in previous commit. 2010-07-26 04:46:28 +00:00
nonloccorr.f90 Added missing file 2011-04-28 11:18:05 +00:00
ns_adj.f90 more changes in scf_mod. mix_rho is getting simpler and more transparent, 2007-11-10 15:07:51 +00:00
offset_atom_wfc.f90 The atomic wavefunctions of an Hubbard atom are selected for the projections only if they have occupation greater than 0. 2010-07-22 13:28:23 +00:00
openfil.f90 slight change to buffer management. 2010-11-04 12:49:42 +00:00
ortho_wfc.f90 More cleanup: spelling of Quantum ESPRESSO, CMPLX explicitly cast, f_defs.h 2009-08-01 17:48:59 +00:00
orthoatwfc.f90 In an attempt to unifying the management of becp-like variables in various cases 2009-09-16 15:26:25 +00:00
output_tau.f90 cp.x no longer compiling: cryst_to_car was missing. Moved from PW/ to flib/ 2009-11-17 13:08:14 +00:00
para.f90 Removed SHMEM, Makefiles and make.depend updated; lenght => length ; misc 2009-08-04 14:36:12 +00:00
paw_init.f90 paw_onecenter was becoming too large. Symmetry related routines moved in paw_symmetry. 2010-11-29 15:19:19 +00:00
paw_onecenter.f90 conditional initialization of g_rad was creating compilation problems but should not be really needed (already done earlier) 2010-12-13 22:16:26 +00:00
paw_symmetry.f90 Bug fix: a bug correction introduced another bug. It decreased the accuracy of 2011-02-08 13:47:34 +00:00
plugin_forces.f90 forgot to clean patches before commit 2011-05-17 09:39:46 +00:00
plugin_initialization.f90 forgot to clean patches before commit 2011-05-17 09:39:46 +00:00
potinit.f90 More variable unification: module gvecs and gsmooth merged (new name: gvecs), 2010-12-24 10:19:22 +00:00
print_clock_pw.f90 Initial step towards the commit of a brand new module for continuum solvation in PW. All the modifications in the files are within 2011-04-21 16:12:36 +00:00
print_ks_energies.f90 Changed the internal logics of the one_atom_occupations flag. 2011-03-15 17:19:20 +00:00
punch.f90 More cleanup: spelling of Quantum ESPRESSO, CMPLX explicitly cast, f_defs.h 2009-08-01 17:48:59 +00:00
pw2blip.f90 added pw2blip, pw2casino_write to PW dir. add driver routine pw2casino. 2011-03-15 15:17:03 +00:00
pw2casino.f90 use int_to_char in pw2casino interface, exx mp_sum on inter_image_comm commented 2011-03-30 10:14:34 +00:00
pw2casino_write.f90 Standard for empty character variable is ' ', not '' 2011-05-11 08:03:44 +00:00
pw_restart.f90 More consistent fix. 2011-06-06 13:36:16 +00:00
pwcom.f90 Variables nk1,nk2,nk3,k1,k2,k3, moved from tetrahedron module into module 2011-05-05 14:25:03 +00:00
pwscf.f90 Fixed possible crash in variable-cell calculations when the final cell volume 2011-04-26 15:04:39 +00:00
qvan2.f90 qvan2.f90 modified again so that i) it works for non-openMP case, and 2009-09-13 16:59:24 +00:00
rcgdiagg.f90 More cleanup: spelling of Quantum ESPRESSO, CMPLX explicitly cast, f_defs.h 2009-08-01 17:48:59 +00:00
rdiagh.f90 Cleanup: removal of references to input_parameters and to my_image_id 2011-03-30 19:36:55 +00:00
rdiaghg.f90 Cleanup: ILAENV/nb/lwork values set according to lapack documentation; 2010-05-26 19:32:04 +00:00
read_conf_from_file.f90 More unallocated variables (courtesy of Vittorio Zecca) 2010-04-14 13:45:43 +00:00
read_file.f90 Added the non-local (nlc) flag to the dft definition. Now PP and dft 2011-04-27 15:18:18 +00:00
read_pseudo.f90 No reason to print the pseudopotential file name twice, first while reading 2011-06-05 08:37:47 +00:00
realus.f90 - task groups variables moved inside fft_type 2011-01-23 18:12:50 +00:00
regterg.f90 Cleanup of sources to simplify machine-parsing: PROGRAM name matches name of target executable, cleanup EXTERNAL statements (N. Nemec) 2010-03-17 12:01:50 +00:00
remove_atomic_rho.f90 More merge of grid dimensions: 2010-10-26 08:28:22 +00:00
report_mag.f90 Minor cleanup. 2010-08-01 07:04:09 +00:00
reset_k_points.f90 Variables nk1,nk2,nk3,k1,k2,k3, moved from tetrahedron module into module 2011-05-05 14:25:03 +00:00
restart_from_file.f90 More cleanup: spelling of Quantum ESPRESSO, CMPLX explicitly cast, f_defs.h 2009-08-01 17:48:59 +00:00
restart_in_electrons.f90 Two glitches in restart: 1) unit iunres should always be closed after reading 2010-04-19 13:12:45 +00:00
restart_in_ions.f90 More merge of grid dimensions: 2010-10-26 08:28:22 +00:00
rho2zeta.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
rotate_wfc.f90 More cleanup: spelling of Quantum ESPRESSO, CMPLX explicitly cast, f_defs.h 2009-08-01 17:48:59 +00:00
rotate_wfc_gamma.f90 me_image replace with ionode in weights. eliminatinted obsolete me_image 2011-03-30 10:23:57 +00:00
rotate_wfc_k.f90 me_image replace with ionode in weights. eliminatinted obsolete me_image 2011-03-30 10:23:57 +00:00
ruotaijk.f90 More cleanup: spelling of Quantum ESPRESSO, CMPLX explicitly cast, f_defs.h 2009-08-01 17:48:59 +00:00
s_1psi.f90 Removed a few tabulators - there shouldn't be any in the code 2010-02-17 04:47:29 +00:00
s_psi.f90 More minor changes - version number changed to "> 4.2" 2010-08-31 13:17:07 +00:00
save_in_cbands.f90 Two glitches in restart: 1) unit iunres should always be closed after reading 2010-04-19 13:12:45 +00:00
save_in_electrons.f90 EXX + disk_io='high' + calculation without exact exchange = crash 2009-11-08 17:30:02 +00:00
save_in_ions.f90 use int_to_char in pw2casino interface, exx mp_sum on inter_image_comm commented 2011-03-30 10:14:34 +00:00
scale_h.f90 Variables nk1,nk2,nk3,k1,k2,k3, moved from tetrahedron module into module 2011-05-05 14:25:03 +00:00
scf_mod.f90 More variable unification: module gvecs and gsmooth merged (new name: gvecs), 2010-12-24 10:19:22 +00:00
seqopn.f90 - change of the dimension of variable nd_nmbr to allow 2008-01-19 11:20:06 +00:00
set_hubbard_l.f90 Added Ti, Zr, Hf to the list of elements for which DFT+U is allowed. 2010-06-23 09:40:25 +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 Updated after last change (nks => nkstot) 2007-02-15 16:11:07 +00:00
set_rhoc.f90 More merge of grid dimensions: 2010-10-26 08:28:22 +00:00
set_vrs.f90 Variable nrxxs removed from module gvect. Either the value in module 2010-10-24 08:05:12 +00:00
setlocal.f90 MS2 modif to setlocal Riccardo Demeo 2011-05-12 15:55:15 +00:00
setqf.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
setup.f90 Variables nk1,nk2,nk3,k1,k2,k3, moved from tetrahedron module into module 2011-05-05 14:25:03 +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
start_k.f90 The dnagers of cut and paste... 2011-05-17 15:08:29 +00:00
stop_run.f90 Removal of unused modules 2011-03-30 19:16:24 +00:00
stres_cc.f90 More merge of grid dimensions: 2010-10-26 08:28:22 +00:00
stres_ewa.f90 These changes are to be consistent with ewald.f90. Probably I'm too paranoid (D.C.) 2010-05-17 14:15:42 +00:00
stres_gradcorr.f90 New fft interface routines fwftt/invfft used in PW/ instead of old cft3/cft3s. 2010-08-27 07:13:47 +00:00
stres_har.f90 More merge of grid dimensions: 2010-10-26 08:28:22 +00:00
stres_hub.f90 More symmetry cleanup: symtns => symmatrix (works in cartesian coordinates, 2010-01-11 22:48:10 +00:00
stres_knl.f90 More minor variable name harmonization 2010-12-23 11:27:11 +00:00
stres_loc.f90 More merge of grid dimensions: 2010-10-26 08:28:22 +00:00
stres_nonloc_dft.f90 Added the non-local (nlc) flag to the dft definition. Now PP and dft 2011-04-27 15:18:18 +00:00
stres_us.f90 more becp simplifications. 2009-09-19 08:32:22 +00:00
stress.f90 Added the non-local (nlc) flag to the dft definition. Now PP and dft 2011-04-27 15:18:18 +00:00
struct_fact.f90 More cleanup: spelling of Quantum ESPRESSO, CMPLX explicitly cast, f_defs.h 2009-08-01 17:48:59 +00:00
sum_band.f90 rho%of_g(1,1) and rho%kin_g(1,1) replace with rho%of_g and rho%kin_g due 2011-04-12 13:24:12 +00:00
sumkg.f90 - celanup, poolreduce replaced by mp_sum(...,inter_pool_comm) 2008-01-23 16:53:17 +00:00
sumkt.f90 tetrahedra + noncolinear spin fixed, courtesy of Yurii Timrov 2011-03-07 10:54:10 +00:00
summary.f90 No reason to print the pseudopotential file name twice, first while reading 2011-06-05 08:37:47 +00:00
symm_base.f90 Questionable English 2011-04-08 15:46:18 +00:00
symme.f90 Misspell 2011-03-25 18:27:25 +00:00
symmetrize_at.f90 More symmetry cleanup (sort of). Symmetry-related variables, together with 2010-02-12 20:57:55 +00:00
tabd.f90 Added Ti, Zr, Hf to the list of elements for which DFT+U is allowed. 2010-06-23 09:40:25 +00:00
transform_becsum_nc.f90 Save memory in the nonmagnetic spin-orbit case. Some variables are 2009-10-23 11:11:36 +00:00
transform_becsum_so.f90 Save memory in the nonmagnetic spin-orbit case. Some variables are 2009-10-23 11:11:36 +00:00
trnvecc.f90 More cleanup: spelling of Quantum ESPRESSO, CMPLX explicitly cast, f_defs.h 2009-08-01 17:48:59 +00:00
tweights.f90 tetrahedra + noncolinear spin fixed, courtesy of Yurii Timrov 2011-03-07 10:54:10 +00:00
update_pot.f90 More removale of unused variables 2010-11-29 18:34:26 +00:00
usnldiag.f90 The following pseudopotential-related variables in module uspp_param: 2007-10-05 09:26:23 +00:00
v_of_rho.f90 Added the non-local (nlc) flag to the dft definition. Now PP and dft 2011-04-27 15:18:18 +00:00
vcsmd.f90 Variables in input_parameters should not be used during the calculation, 2010-06-12 17:04:48 +00:00
vcsubs.f90 More cleanup: spelling of Quantum ESPRESSO, CMPLX explicitly cast, f_defs.h 2009-08-01 17:48:59 +00:00
vhpsi.f90 Offsets of atomic wavefunctions used for LDA+U projections is now computed only once in setup and stored, 2009-10-07 13:11:59 +00:00
vloc_of_g.f90 Added subroutines for Effective Screening Medium method 2011-04-15 19:17:09 +00:00
vloc_psi.f90 - task groups variables moved inside fft_type 2011-01-23 18:12:50 +00:00
wannier_check.f90 More cleanup: spelling of Quantum ESPRESSO, CMPLX explicitly cast, f_defs.h 2009-08-01 17:48:59 +00:00
wannier_clean.f90 in realus.f90 : added routines from GWW group 2009-08-06 14:35:21 +00:00
wannier_enrg.f90 More cleanup: spelling of Quantum ESPRESSO, CMPLX explicitly cast, f_defs.h 2009-08-01 17:48:59 +00:00
wannier_init.f90 More cleanup: spelling of Quantum ESPRESSO, CMPLX explicitly cast, f_defs.h 2009-08-01 17:48:59 +00:00
wannier_occ.f90 More cleanup: spelling of Quantum ESPRESSO, CMPLX explicitly cast, f_defs.h 2009-08-01 17:48:59 +00:00
wannier_proj.f90 More cleanup: spelling of Quantum ESPRESSO, CMPLX explicitly cast, f_defs.h 2009-08-01 17:48:59 +00:00
weights.f90 me_image replace with ionode in weights. eliminatinted obsolete me_image 2011-03-30 10:23:57 +00:00
wfcinit.f90 Misplaced line in yesterday's commit 2010-04-13 10:05:50 +00:00
write_ns.f90 Minor format changes 2010-08-15 13:33:44 +00:00
wsweight.f90 Minor partial cleanup. Many routines declared unused variables. Many others 2009-02-25 15:58:53 +00:00