.. |
Makefile
|
Some undesired changes slipped into yesterday's commit.
|
2008-09-19 08:46:31 +00:00 |
a2fmod.f90
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Fixed side effect of yesterdays's changes: neb was no longer working.
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2008-09-02 08:24:49 +00:00 |
add_bfield.f90
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- syntax error fixed, please check!
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2008-08-26 08:26:14 +00:00 |
add_efield.f90
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Printout format fixed and clarified
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2008-10-10 08:35:24 +00:00 |
add_vuspsi.f90
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New interface "calbec" for calculation of <beta|psi>. Less clumsy than the
|
2007-12-05 14:14:12 +00:00 |
add_vuspsi_nc.f90
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New interface "calbec" for calculation of <beta|psi>. Less clumsy than the
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2007-12-05 14:14:12 +00:00 |
addusdens.f90
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Variable tqr moved to control flag and written in the xml file.
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2008-01-06 11:54:52 +00:00 |
addusforce.f90
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- reduce replaced by mp_sum
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2008-04-20 21:23:37 +00:00 |
addusstress.f90
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Cleanup of wavefunction initialization. Since I wasted two hours hunting
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2007-11-22 14:23:04 +00:00 |
allocate_bp_efield.f90
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Better workaround for clean_pw
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2008-09-19 09:53:11 +00:00 |
allocate_fft.f90
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New feature, density counter-charge correction (I.Dabo+N.marzari), added.
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2008-06-11 10:47:40 +00:00 |
allocate_locpot.f90
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Machine-dependent definitions are now contained in two different files (both in /include):
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2004-06-25 17:25:37 +00:00 |
allocate_nlpot.f90
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Some undesired changes slipped into yesterday's commit.
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2008-09-19 08:46:31 +00:00 |
allocate_wfc.f90
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Some undesired changes slipped into yesterday's commit.
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2008-09-19 08:46:31 +00:00 |
atomic_rho.f90
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- reduce replaced by mp_sum
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2008-04-20 21:23:37 +00:00 |
atomic_wfc.f90
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Variable so(nt) removed: so(nt) -> upf(nt)%has_so.
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2008-05-15 12:58:11 +00:00 |
average_pp.f90
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Variable so(nt) removed: so(nt) -> upf(nt)%has_so.
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2008-05-15 12:58:11 +00:00 |
becmod.f90
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Changes from May 20th reverted as ATLAS libraries have been fixed.
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2008-06-18 16:28:37 +00:00 |
bp_c_phase.f90
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- reduce replaced by mp_sum
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2008-04-20 21:23:37 +00:00 |
bp_calc_btq.f90
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Problem fix: the Berry phase routine did not support the US PPs and
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2008-07-31 14:10:35 +00:00 |
bp_qvan3.f90
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More Berry cleanup
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2007-10-30 09:19:39 +00:00 |
bp_strings.f90
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Removed a double call to the same routine, the first one of the two being
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2008-01-16 13:36:20 +00:00 |
buffers.f90
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Call to infomsg simplified, removed the absurd "error -1"
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2007-06-26 16:46:01 +00:00 |
c_bands.f90
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name redirection in moduli should be avoided unless strictly necessary
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2008-09-05 17:11:25 +00:00 |
c_phase_field.f90
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New options for Berry's phase electric field.
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2008-06-09 16:43:53 +00:00 |
ccgdiagg.f90
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- reduce replaced by mp_sum
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2008-04-20 21:23:37 +00:00 |
cdiagh.f90
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Obscure error messages slightly clarified
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2008-07-31 15:59:22 +00:00 |
cdiaghg.f90
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- cleanup of scalapack and other linear algebra subroutines
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2008-12-08 12:55:54 +00:00 |
cegterg.f90
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- small cleanup
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2008-11-02 16:04:42 +00:00 |
cft3.f90
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- simplified call tree for 3d fft driver,
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2007-12-31 11:05:59 +00:00 |
cft3s.f90
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- new interface for ACML(AMD Core Math Library) fft driver
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2008-08-29 13:25:46 +00:00 |
checkallsym.f90
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Subroutine "sgama" split into two pieces, one finding symmetries and the
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2008-06-18 20:32:03 +00:00 |
checksym.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
clean_pw.f90
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Better workaround for clean_pw
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2008-09-19 09:53:11 +00:00 |
close_files.f90
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1) no need to write k+G vectors if wavefunctions are not collected
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2007-03-14 09:47:57 +00:00 |
compute_becsum.f90
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Clean up and problem fix in the case nks=1.
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2008-08-26 09:52:50 +00:00 |
compute_dip.f90
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Slipped debug line
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2008-08-28 15:10:45 +00:00 |
compute_fes_grads.f90
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name redirection in moduli should be avoided unless strictly necessary
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2008-09-05 17:11:25 +00:00 |
compute_qdipol.f90
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This is a quite complex check-in, but actually not very much is done. Changelog follows.
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2008-04-03 15:50:43 +00:00 |
compute_qdipol_so.f90
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Variable so(nt) removed: so(nt) -> upf(nt)%has_so.
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2008-05-15 12:58:11 +00:00 |
compute_rho.f90
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Fixed stupid error added yesterday
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2007-01-19 12:08:36 +00:00 |
compute_rho_new.f90
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Modification of the new noncollinear GGA routine.
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2007-09-03 07:03:01 +00:00 |
compute_scf.f90
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name redirection in moduli should be avoided unless strictly necessary
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2008-09-05 17:11:25 +00:00 |
compute_ux.f90
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Modification of the new noncollinear GGA routine.
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2007-09-03 07:03:01 +00:00 |
coset.f90
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Division by zero without any check: added an error message.
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2004-05-17 06:27:55 +00:00 |
cryst_to_car.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
cubicsym.f90
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Small change.
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2008-09-24 13:14:14 +00:00 |
d_matrix.f90
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Only one random number generator is used everywhere ("randy", which
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2008-11-05 20:25:20 +00:00 |
data_structure.f90
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- BUG FIX for task group parallelization.
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2008-01-18 14:46:45 +00:00 |
davcio.f90
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Error message made more explicit
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2008-03-18 21:36:43 +00:00 |
deriv_drhoc.f90
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Old BHS potentials removed everywhere
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2007-10-16 15:07:42 +00:00 |
diropn.f90
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I/O reduction for non-scf and electric-field calculations.
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2007-02-08 11:59:13 +00:00 |
divide.f90
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More patches by Axel: all occurrences of "index" replaced by "idx".
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2006-12-01 14:41:55 +00:00 |
divide_class.f90
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Added a check.
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2008-11-04 16:40:11 +00:00 |
divide_class_so.f90
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Bug fix. Bug reported in S_6 by Marino Vetuschi Zuccolini.
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2008-09-09 15:25:55 +00:00 |
divide_et_impera.f90
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Some minor phonon cleanup
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2008-09-01 16:37:50 +00:00 |
dndepsilon.f90
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- reduce replaced by mp_sum
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2008-04-20 21:23:37 +00:00 |
dndtau_of_k.f90
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I changed this because I've got an 'array out of bounds' in some calculations.
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2008-10-28 18:54:51 +00:00 |
dprojdepsilon.f90
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- reduce replaced by mp_sum
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2008-04-20 21:23:37 +00:00 |
dprojdtau.f90
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- reduce replaced by mp_sum
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2008-04-20 21:23:37 +00:00 |
dqvan2.f90
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Symmetric indices of variable qfunc, holding the Q(r) functions in
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2006-11-03 12:21:28 +00:00 |
drhoc.f90
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Old BHS potentials removed everywhere
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2007-10-16 15:07:42 +00:00 |
dvloc_of_g.f90
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Coulombian (1/r) potential was missing the Zv factor
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2007-11-08 09:29:02 +00:00 |
dynamics_module.f90
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Only one random number generator is used everywhere ("randy", which
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2008-11-05 20:25:20 +00:00 |
efermig.f90
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- scatter/gather like subroutines that act on fft grids,
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2008-01-08 09:19:31 +00:00 |
efermit.f90
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Call to infomsg simplified, removed the absurd "error -1"
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2007-06-26 16:46:01 +00:00 |
electrons.f90
|
Cleanup
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2009-01-26 17:15:19 +00:00 |
eqvect.f90
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Misc cleanup of symmetries
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2008-05-26 17:56:20 +00:00 |
ewald.f90
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- reduce replaced by mp_sum
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2008-04-20 21:23:37 +00:00 |
ewald_dipole.f90
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Moved the multiplication of "r" with "alat" from inside the loop (where it
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2008-09-01 10:11:44 +00:00 |
exx.f90
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Parallelization of EXX by images replica (the q mesh are distributed over images).
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2008-07-11 12:05:06 +00:00 |
exx_loop.f90
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Added missing call to setup(). (D.C.)
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2008-10-02 19:50:03 +00:00 |
find_group.f90
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Bug fix: The T_h point group was not identified correctly.
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2007-01-18 08:21:24 +00:00 |
force_cc.f90
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- reduce replaced by mp_sum
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2008-04-20 21:23:37 +00:00 |
force_corr.f90
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- reduce replaced by mp_sum
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2008-04-20 21:23:37 +00:00 |
force_ew.f90
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erfc should be defined external, consistently with the rest of the code
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2008-05-13 16:21:48 +00:00 |
force_hub.f90
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- reduce replaced by mp_sum
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2008-04-20 21:23:37 +00:00 |
force_lc.f90
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- reduce replaced by mp_sum
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2008-04-20 21:23:37 +00:00 |
force_us.f90
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Changes from May 20th reverted as ATLAS libraries have been fixed.
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2008-06-18 16:28:37 +00:00 |
forces.f90
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- Added the possibility to perform system relaxation in the presence of
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2008-07-22 16:59:04 +00:00 |
forces_bp_efield.f90
|
New options for Berry's phase electric field.
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2008-06-09 16:43:53 +00:00 |
g2_kin.f90
|
calculation of kinetic energy extracted and done in a separate routine;
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2007-01-31 15:51:32 +00:00 |
g_psi.f90
|
More merge of noncolinear stuff
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2007-01-21 20:09:10 +00:00 |
g_psi_mod.f90
|
Minor cleanup: v(0) calculated together with v; non_scf routine
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2007-01-23 17:31:15 +00:00 |
gen_at_dj.f90
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More removal of static arrays: chi, nchi, lchi, jchi, oc, nchix
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2007-10-23 19:47:26 +00:00 |
gen_at_dy.f90
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More removal of static arrays: chi, nchi, lchi, jchi, oc, nchix
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2007-10-23 19:47:26 +00:00 |
gen_us_dj.f90
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Fixed stupid error in "read_file" that was causing crashes in all
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2007-10-06 08:23:39 +00:00 |
gen_us_dy.f90
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Fixed stupid error in "read_file" that was causing crashes in all
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2007-10-06 08:23:39 +00:00 |
get_locals.f90
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- reduce replaced by mp_sum
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2008-04-20 21:23:37 +00:00 |
ggen.f90
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- simplified call tree for 3d fft driver,
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2007-12-31 11:05:59 +00:00 |
gk_sort.f90
|
Call to infomsg simplified, removed the absurd "error -1"
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2007-06-26 16:46:01 +00:00 |
gradcorr.f90
|
complex allocatable arrays are zeroed using explicitly complex zeros ...
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2008-09-04 09:31:01 +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
|
New interface "calbec" for calculation of <beta|psi>. Less clumsy than the
|
2007-12-05 14:14:12 +00:00 |
h_epsi_her_apply.f90
|
New options for Berry's phase electric field.
|
2008-06-09 16:43:53 +00:00 |
h_epsi_her_set.f90
|
g95 complains for symbol not present in module
|
2008-06-18 12:43:59 +00:00 |
h_psi.f90
|
New options for Berry's phase electric field.
|
2008-06-09 16:43:53 +00:00 |
h_psi_meta.f90
|
Some cleanup in the various diagonalization routines, h_psi and s_psi.
|
2007-11-22 21:28:22 +00:00 |
hexsym.f90
|
1) One further grid optimiziation.
|
2008-11-03 08:40:14 +00:00 |
hinit0.f90
|
init_h is good only to confuse ideas: removed. Added warning in hinit0
|
2008-02-11 13:46:29 +00:00 |
hinit1.f90
|
Charge and wavefunction extrapolation simplified
|
2008-02-06 18:17:24 +00:00 |
init_at_1.f90
|
- reduce replaced by mp_sum
|
2008-04-20 21:23:37 +00:00 |
init_ns.f90
|
more changes in scf_mod. mix_rho is getting simpler and more transparent,
|
2007-11-10 15:07:51 +00:00 |
init_run.f90
|
Call to "setup()" moved out from init_run . Nothing changes for now.
|
2008-08-08 20:40:08 +00:00 |
init_us_1.f90
|
Variable so(nt) removed: so(nt) -> upf(nt)%has_so.
|
2008-05-15 12:58:11 +00:00 |
init_us_2.f90
|
The following pseudopotential-related variables in module uspp_param:
|
2007-10-05 09:26:23 +00:00 |
init_vloc.f90
|
This is a quite complex check-in, but actually not very much is done. Changelog follows.
|
2008-04-03 15:50:43 +00:00 |
input.f90
|
Complain if unexpected diagonalization is required
|
2008-11-21 17:36:45 +00:00 |
interpolate.f90
|
Cleanup of wavefunction initialization. Since I wasted two hours hunting
|
2007-11-22 14:23:04 +00:00 |
inverse_s.f90
|
Changed symmetrization in the non-collinear case.
|
2005-10-21 13:01:42 +00:00 |
io_rho_xml.f90
|
There were some inconsistencies in the naimc convention (if any) of the
|
2008-02-19 10:43:39 +00:00 |
ions.f90
|
Restart file was saved twice at convergence. C.S.
|
2006-04-13 14:08:06 +00:00 |
irrek.f90
|
More minor cleanup
|
2008-09-02 14:32:48 +00:00 |
iweights.f90
|
- scatter/gather like subroutines that act on fft grids,
|
2008-01-08 09:19:31 +00:00 |
kpoint_grid.f90
|
New options for Berry's phase electric field.
|
2008-06-09 16:43:53 +00:00 |
lchk_tauxk.f90
|
Misc cleanup of symmetries
|
2008-05-26 17:56:20 +00:00 |
make.depend
|
Added missing #ifdef SCALAPACK to fix compilation problem in serial case;
|
2008-12-05 10:13:28 +00:00 |
make_pointlists.f90
|
- removing modules: pfft pffts para_const
|
2008-01-05 19:27:35 +00:00 |
makov_payne.f90
|
Makov-Payne reference corrected.
|
2008-06-10 14:24:22 +00:00 |
memory_report.f90
|
More phonon symmetry simplification
|
2008-09-03 16:39:50 +00:00 |
mix_pot.f90
|
Call to infomsg simplified, removed the absurd "error -1"
|
2007-06-26 16:46:01 +00:00 |
mix_rho.f90
|
removed unnecessary used module
|
2008-10-06 11:49:58 +00:00 |
move_ions.f90
|
Minor cleanups
|
2008-08-28 12:03:58 +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
|
Fix for very exotic output format problem + minor changes
|
2006-08-24 17:49:26 +00:00 |
new_ns.f90
|
- reduce replaced by mp_sum
|
2008-04-20 21:23:37 +00:00 |
newd.f90
|
Variable so(nt) removed: so(nt) -> upf(nt)%has_so.
|
2008-05-15 12:58:11 +00:00 |
non_scf.f90
|
1) no need to write k+G vectors if wavefunctions are not collected
|
2007-03-14 09:47:57 +00:00 |
noncol.f90
|
memory reduction for pointlist and factlist (used for constrained magnetization in the non-colinear case) that now are dimensioned nrxx and instead of (nrxx,nat).
|
2007-10-04 07:44:17 +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 |
openfil.f90
|
name redirection in moduli should be avoided unless strictly necessary
|
2008-09-05 17:11:25 +00:00 |
orthoatwfc.f90
|
- reduce replaced by mp_sum
|
2008-04-20 21:23:37 +00:00 |
output_tau.f90
|
Minor cleanups
|
2008-08-28 12:03:58 +00:00 |
para.f90
|
Some minor phonon cleanup
|
2008-09-01 16:37:50 +00:00 |
paw_init.f90
|
DFPT with PAW (initial implementation).
|
2008-12-02 17:47:55 +00:00 |
paw_onecenter.f90
|
Added support for DFPT+PAW+GGA.(Still experimental)
|
2009-01-01 12:44:01 +00:00 |
potinit.f90
|
name redirection in moduli should be avoided unless strictly necessary
|
2008-09-05 17:11:25 +00:00 |
print_clock_pw.f90
|
- poolreduce removed and replaced with mp_sum
|
2008-01-25 00:07:23 +00:00 |
print_ks_energies.f90
|
update of several PAW routines.
|
2007-12-11 22:46:03 +00:00 |
psymrho.f90
|
- scatter/gather like subroutines that act on fft grids,
|
2008-01-08 09:19:31 +00:00 |
psymrho_mag.f90
|
- scatter/gather like subroutines that act on fft grids,
|
2008-01-08 09:19:31 +00:00 |
punch.f90
|
Calculation of weights and Fermi energies is extracted from sum_band
|
2007-01-29 10:40:07 +00:00 |
pw_restart.f90
|
unused (and unallocated) array removed
|
2008-11-06 08:16:47 +00:00 |
pwcom.f90
|
Better workaround for clean_pw
|
2008-09-19 09:53:11 +00:00 |
pwscf.f90
|
Call to "setup()" moved out from init_run . Nothing changes for now.
|
2008-08-08 20:40:08 +00:00 |
qvan2.f90
|
Symmetric indices of variable qfunc, holding the Q(r) functions in
|
2006-11-03 12:21:28 +00:00 |
rcgdiagg.f90
|
- reduce replaced by mp_sum
|
2008-04-20 21:23:37 +00:00 |
rdiagh.f90
|
Obscure error messages slightly clarified
|
2008-07-31 15:59:22 +00:00 |
rdiaghg.f90
|
- cleanup of scalapack and other linear algebra subroutines
|
2008-12-08 12:55:54 +00:00 |
read_conf_from_file.f90
|
Restart from the first scf calculation could fail because the error code
|
2008-04-30 19:10:55 +00:00 |
read_file.f90
|
Some minor phonon cleanup
|
2008-09-01 16:37:50 +00:00 |
read_pseudo.f90
|
Small change. ! confuses the scripts that search for the total energy, please
|
2008-11-04 10:35:14 +00:00 |
realus.f90
|
Variable so(nt) removed: so(nt) -> upf(nt)%has_so.
|
2008-05-15 12:58:11 +00:00 |
regterg.f90
|
- small cleanup
|
2008-11-02 16:04:42 +00:00 |
remove_atomic_rho.f90
|
scf_mod again..
|
2007-11-01 11:19:31 +00:00 |
report_mag.f90
|
small bug fix: vaiable m1_loc used for local magnetization was incorrectly
|
2008-04-29 12:28:23 +00:00 |
reset_k_points.f90
|
Minor cleanup: replicated piece of code removed
|
2008-08-31 08:24:26 +00:00 |
restart_from_file.f90
|
Various bugfixes:
|
2008-02-08 14:56:52 +00:00 |
restart_in_electrons.f90
|
Added some "restart" capability in the EXX part
|
2008-06-10 14:03:23 +00:00 |
restart_in_ions.f90
|
HWF energy + PAW should work again, better initial becsum.
|
2008-02-07 13:48:46 +00:00 |
rgen.f90
|
the following shift of vector dtau
|
2007-01-24 16:50:50 +00:00 |
rho2zeta.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
rotate_wfc.f90
|
Some cleanup in diagonalization routines
|
2007-12-06 10:43:21 +00:00 |
rotate_wfc_gamma.f90
|
- reduce replaced by mp_sum
|
2008-04-20 21:23:37 +00:00 |
rotate_wfc_k.f90
|
- reduce replaced by mp_sum
|
2008-04-20 21:23:37 +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
|
New interface "calbec" for calculation of <beta|psi>. Less clumsy than the
|
2007-12-05 14:14:12 +00:00 |
s_axis_to_ca.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
s_psi.f90
|
New interface "calbec" for calculation of <beta|psi>. Less clumsy than the
|
2007-12-05 14:14:12 +00:00 |
save_in_cbands.f90
|
Added some "restart" capability in the EXX part
|
2008-06-10 14:03:23 +00:00 |
save_in_electrons.f90
|
Added some "restart" capability in the EXX part
|
2008-06-10 14:03:23 +00:00 |
save_in_ions.f90
|
Added some "restart" capability in the EXX part
|
2008-06-10 14:03:23 +00:00 |
scale_h.f90
|
*** empty log message ***
|
2008-06-20 12:07:52 +00:00 |
scf_mod.f90
|
- reduce replaced by mp_sum
|
2008-04-20 21:23:37 +00:00 |
seqopn.f90
|
- change of the dimension of variable nd_nmbr to allow
|
2008-01-19 11:20:06 +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_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)
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2007-02-15 16:11:07 +00:00 |
set_rhoc.f90
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- reduce replaced by mp_sum
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2008-04-20 21:23:37 +00:00 |
set_vrs.f90
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also the scf potential is defined using the scf_type.
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2007-11-18 20:25:11 +00:00 |
setlocal.f90
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Fixed a big that prevented relax calculation with sawtooth potential from
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2008-08-28 12:09:48 +00:00 |
setqf.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
setup.f90
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Introduced a new variable nosym_evc. If .true. the code does not use
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2008-09-16 13:53:01 +00:00 |
setupkpt.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
sgam_at.f90
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Minor things
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2008-09-05 14:55:14 +00:00 |
sgam_at_mag.f90
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Misc cleanup of symmetries
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2008-05-26 17:56:20 +00:00 |
sgama.f90
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Introduced a new variable nosym_evc. If .true. the code does not use
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2008-09-16 13:53:01 +00:00 |
sph_ind.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
spinor.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
startup.f90
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- processors of the ortho group now can be defined from command line (as for
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2008-04-06 19:22:13 +00:00 |
stop_run.f90
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Better workaround for clean_pw
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2008-09-19 09:53:11 +00:00 |
stres_cc.f90
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- reduce replaced by mp_sum
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2008-04-20 21:23:37 +00:00 |
stres_ewa.f90
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- reduce replaced by mp_sum
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2008-04-20 21:23:37 +00:00 |
stres_gradcorr.f90
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- reduce replaced by mp_sum
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2008-04-20 21:23:37 +00:00 |
stres_har.f90
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- reduce replaced by mp_sum
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2008-04-20 21:23:37 +00:00 |
stres_hub.f90
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Lattice symmetries saved to xml file and read by the phonon and 3rd-order
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2008-08-30 16:24:18 +00:00 |
stres_knl.f90
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- celanup, poolreduce replaced by mp_sum(...,inter_pool_comm)
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2008-01-23 16:53:17 +00:00 |
stres_loc.f90
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- reduce replaced by mp_sum
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2008-04-20 21:23:37 +00:00 |
stres_us.f90
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New interface "calbec" for calculation of <beta|psi>. Less clumsy than the
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2007-12-05 14:14:12 +00:00 |
stress.f90
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Symmetrization of stress actively enforced, this seems to prevent "non-orthogonal
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2008-06-16 12:14:48 +00:00 |
struct_fact.f90
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More patches from Axel:
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2006-12-14 08:53:47 +00:00 |
sum_band.f90
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- Task groups bug fix, array tg_rho was not cleared at every k point cycle.
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2008-10-05 07:48:08 +00:00 |
sumkg.f90
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- celanup, poolreduce replaced by mp_sum(...,inter_pool_comm)
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2008-01-23 16:53:17 +00:00 |
sumkt.f90
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More patches from Axel:
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2006-12-14 08:53:47 +00:00 |
summary.f90
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More phonon symmetry simplification
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2008-09-03 16:39:50 +00:00 |
symme.f90
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More cleanup (?): modules "uspp" and "symme" extracted from "pwcom"
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2008-08-23 17:55:06 +00:00 |
symmetrize_at.f90
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More cleanup from Axel:
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2006-12-02 17:58:50 +00:00 |
symrho.f90
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EXX minor cleanup and parallel implementation
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2005-12-09 13:08:33 +00:00 |
symrho_mag.f90
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Common "symme" moved to a separate file; some cleanup. Symmetries of the
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2008-08-22 15:53:34 +00:00 |
symscalar.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
symtns.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
symvect.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
symz.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
tabd.f90
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The following pseudopotential-related variables in module uspp_param:
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2007-10-05 09:26:23 +00:00 |
transform_becsum_nc.f90
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Phonon in the noncollinear and spin-orbit case. Changes in PW.
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2007-02-08 12:47:41 +00:00 |
transform_becsum_so.f90
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Phonon in the noncollinear and spin-orbit case. Changes in PW.
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2007-02-08 12:47:41 +00:00 |
trntns.f90
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More patches from Axel:
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2006-12-14 08:53:47 +00:00 |
trnvecc.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
trnvect.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
tweights.f90
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Do not stop if Fermi energy cannot be calculated in a non scf run:
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2005-09-14 13:54:24 +00:00 |
update_pot.f90
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- ZGESVD workspace computed by calling ZGESVD itself, this solve
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2008-04-13 14:29:33 +00:00 |
usnldiag.f90
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The following pseudopotential-related variables in module uspp_param:
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2007-10-05 09:26:23 +00:00 |
v_of_rho.f90
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Fixed a big that prevented relax calculation with sawtooth potential from
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2008-08-28 12:09:48 +00:00 |
vcsmd.f90
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*** empty log message ***
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2007-06-15 19:02:16 +00:00 |
vcsubs.f90
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Velocity rescaling cleanup. There are different keywords for different
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2007-03-05 10:38:15 +00:00 |
vhpsi.f90
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- reduce replaced by mp_sum
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2008-04-20 21:23:37 +00:00 |
vhpsi_nc.f90
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- reduce replaced by mp_sum
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2008-04-20 21:23:37 +00:00 |
vloc_of_g.f90
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Misc cleanup of symmetries
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2008-05-26 17:56:20 +00:00 |
vloc_psi.f90
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- further cleanup to save some memory
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2008-01-02 18:00:00 +00:00 |
w0gauss.f90
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More patches from Axel:
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2006-12-14 08:53:47 +00:00 |
w1gauss.f90
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More patches from Axel:
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2006-12-14 08:53:47 +00:00 |
weights.f90
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- celanup, poolreduce replaced by mp_sum(...,inter_pool_comm)
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2008-01-23 16:53:17 +00:00 |
wfcinit.f90
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Only one random number generator is used everywhere ("randy", which
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2008-11-05 20:25:20 +00:00 |
wgauss.f90
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configure updated (only configure.ac had been previously updated).
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2007-06-20 17:04:47 +00:00 |
write_ns.f90
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LDA+U output less verbose and less confusing (maybe). Minor changes
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2007-12-11 18:43:23 +00:00 |
wsweight.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |