.. |
Makefile
|
Added a check that prevents pwscf to run with a metagga pseudopotential.
|
2005-07-13 19:35:50 +00:00 |
add_bfield.f90
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Constrained_magnetization='total' now works also with charge mixing.
|
2005-05-24 14:11:17 +00:00 |
add_efield.f90
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Bug fix: plot_num=12 was not working.
|
2005-03-30 15:44:17 +00:00 |
add_vuspsi.f90
|
Machine-dependent definitions are now contained in two different files (both in /include):
|
2004-06-25 17:25:37 +00:00 |
add_vuspsi_nc.f90
|
- variable nh "used" two time, this make alpha compiler complaining
|
2005-04-14 21:48:16 +00:00 |
addusdens.f90
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variable "okvan" moved to module "uspp" + minor cleanup
|
2005-03-28 13:55:19 +00:00 |
addusforce.f90
|
variable "okvan" moved to module "uspp" + minor cleanup
|
2005-03-28 13:55:19 +00:00 |
addusstress.f90
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variable "okvan" moved to module "uspp" + minor cleanup
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2005-03-28 13:55:19 +00:00 |
allocate_fft.f90
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More cleanup of the mixing
|
2005-06-01 19:12:25 +00:00 |
allocate_locpot.f90
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Machine-dependent definitions are now contained in two different files (both in /include):
|
2004-06-25 17:25:37 +00:00 |
allocate_nlpot.f90
|
variable "okvan" moved to module "uspp" + minor cleanup
|
2005-03-28 13:55:19 +00:00 |
allocate_wfc.f90
|
new PW feature:
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2005-03-17 14:47:46 +00:00 |
atomic_rho.f90
|
- do not set to zero the negative part of the charge density
|
2005-05-27 12:52:50 +00:00 |
atomic_wfc.f90
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Machine-dependent definitions are now contained in two different files (both in /include):
|
2004-06-25 17:25:37 +00:00 |
atomic_wfc_nc.f90
|
Merging of PWNC and PW. pw.x should now work for collinear,
|
2005-01-05 16:26:09 +00:00 |
bachel.f90
|
Extensive module cleanup: DP moved from wrong place (parameters) to the
|
2004-01-23 15:08:03 +00:00 |
becmod.f90
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Merging of PWNC and PW. Step II. These routines have been merged.
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2005-01-05 16:43:26 +00:00 |
bfgs.f90
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seqopn.f90 and diropn.f90 modified in such a way that the name of
|
2005-06-17 13:27:38 +00:00 |
bp_c_phase.f90
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Added copyright notice where missing (please check)
|
2005-03-21 14:01:19 +00:00 |
bp_calc_btq.f90
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Added copyright notice where missing (please check)
|
2005-03-21 14:01:19 +00:00 |
bp_qvan3.f90
|
more end --> end subroutine [Gerardo]
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2005-05-12 15:19:08 +00:00 |
bp_radin.f
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*** empty log message ***
|
2003-06-11 20:07:53 +00:00 |
bp_strings.f90
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Added copyright notice where missing (please check)
|
2005-03-21 14:01:19 +00:00 |
bp_ylm_q.f
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out-of-bound error in Berry Phase calculation
|
2004-01-14 20:14:07 +00:00 |
c_bands.f90
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Fixed an error in the definition of the diagonalization threshold for empty bands.
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2005-05-27 17:20:39 +00:00 |
c_gemm.f90
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Unit stdout (set in Modules/io_global.f90) is used to write on standard output
|
2003-11-04 10:53:05 +00:00 |
ccalbec.f90
|
ZGEMM and DGEMM replaced by ZGEMV and DGEMV in the case of matrix vector multiplication.
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2005-04-08 15:22:02 +00:00 |
ccalbec_nc.f90
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Merging of PWNC and PW. pw.x should now work for collinear,
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2005-01-05 16:26:09 +00:00 |
ccgdiagg.f90
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Debug printout removed. C.S.
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2005-05-24 12:46:50 +00:00 |
cdiagh.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 |
cdiaghg.f90
|
increase lwork by 1, fixes SUNperf bug [Gerardo]
|
2005-02-28 15:13:14 +00:00 |
cdiisg_nc.f90
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variable "okvan" moved to module "uspp" + minor cleanup
|
2005-03-28 13:55:19 +00:00 |
cegterg.f90
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lrot must be logical [Gerardo]
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2005-03-31 11:07:34 +00:00 |
cft3.f90
|
Cleanup: f_defs.h should be included before the definition or use of cpp macros
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2005-06-06 22:38:32 +00:00 |
cft3s.f90
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Cleanup: f_defs.h should be included before the definition or use of cpp macros
|
2005-06-06 22:38:32 +00:00 |
cft_3.f90
|
more end --> end subroutine [Gerardo]
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2005-05-12 15:19:08 +00:00 |
cft_fftw.f90
|
Patches from Axel Kohlmayer:
|
2004-10-26 09:32:48 +00:00 |
cft_sgi.f90
|
Added optimized support for ALTIX machines - contributed by Martin Hilgeman
|
2005-01-07 12:57:41 +00:00 |
cft_sp.f90
|
Patches from Axel Kohlmayer:
|
2004-10-26 09:32:48 +00:00 |
cft_sun.f90
|
Patches from Axel Kohlmayer:
|
2004-10-26 09:32:48 +00:00 |
cft_t3e.f90
|
Patches from Axel Kohlmayer:
|
2004-10-26 09:32:48 +00:00 |
cfts_3.f90
|
Machine-dependent definitions are now contained in two different files (both in /include):
|
2004-06-25 17:25:37 +00:00 |
cgramg1.f90
|
oops ...
|
2004-06-26 17:00:02 +00:00 |
cgramg1_nc.f90
|
Merging of PWNC and PW. pw.x should now work for collinear,
|
2005-01-05 16:26:09 +00:00 |
checkallsym.f90
|
Machine-dependent definitions are now contained in two different files (both in /include):
|
2004-06-25 17:25:37 +00:00 |
checksym.f90
|
Extensive module cleanup: DP moved from wrong place (parameters) to the
|
2004-01-23 15:08:03 +00:00 |
cinitcgg.f90
|
Fixed a bug in the initialization of cg diagonalization for the noncollinear case.
|
2005-05-25 15:09:40 +00:00 |
clean_pw.f90
|
Fixed some bugs in the code for the computation of free energy barriers.
|
2005-06-13 16:36:29 +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
|
Fixed the problem spotted by Jose C. Conesa (PW forum).
|
2004-10-01 15:55:25 +00:00 |
compute_dip.f90
|
References to para module replaced (everywhere in PW ) by references to mp_global, pfft, pffts.
|
2004-09-27 09:11:56 +00:00 |
compute_fes_grads.f90
|
I forgot to commit this file after updating the constrained dynamics.
|
2005-06-30 10:10:27 +00:00 |
compute_rho.f90
|
more end --> end subroutine [Gerardo]
|
2005-05-12 15:19:08 +00:00 |
compute_scf.f90
|
Fixed a severe bug in the NEB restart procedure. The broyden optimiser has been made
|
2005-07-16 15:15:33 +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
|
Extensive module cleanup: DP moved from wrong place (parameters) to the
|
2004-01-23 15:08:03 +00:00 |
cubicsym.f90
|
added support for g95
|
2004-05-06 13:06:16 +00:00 |
d_matrix.f90
|
Machine-dependent definitions are now contained in two different files (both in /include):
|
2004-06-25 17:25:37 +00:00 |
data_structure.f90
|
References to para module replaced (everywhere in PW ) by references to mp_global, pfft, pffts.
|
2004-09-27 09:11:56 +00:00 |
davcio.f90
|
Extensive module cleanup: DP moved from wrong place (parameters) to the
|
2004-01-23 15:08:03 +00:00 |
deriv_drhoc.f90
|
Machine-dependent definitions are now contained in two different files (both in /include):
|
2004-06-25 17:25:37 +00:00 |
diis_base.f90
|
Small bug-fix and general clean-up of the code.
|
2004-09-13 13:36:39 +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
|
Misc minor fixes from Axel Kohlmeyer
|
2004-12-20 10:04:00 +00:00 |
dndepsilon.f90
|
the same bug present in force_hub was also present in stres_hub calculation
|
2004-12-02 15:53:17 +00:00 |
dndtau.f90
|
References to para module replaced (everywhere in PW ) by references to mp_global, pfft, pffts.
|
2004-09-27 09:11:56 +00:00 |
dndtau_of_k.f90
|
Added copyright notice where missing (please check)
|
2005-03-21 14:01:19 +00:00 |
dprojdepsilon.f90
|
References to para module replaced (everywhere in PW ) by references to mp_global, pfft, pffts.
|
2004-09-27 09:11:56 +00:00 |
dprojdtau.f90
|
calculation of LDA+U contribution to forces has been modified; should be faster.
|
2004-11-01 10:38:11 +00:00 |
dqvan2.f90
|
Added optimized support for ALTIX machines - contributed by Martin Hilgeman
|
2005-01-07 12:57:41 +00:00 |
drhoc.f90
|
Machine-dependent definitions are now contained in two different files (both in /include):
|
2004-06-25 17:25:37 +00:00 |
dvloc_of_g.f90
|
Machine-dependent definitions are now contained in two different files (both in /include):
|
2004-06-25 17:25:37 +00:00 |
dynamics.f90
|
Fixed another error in the implementation of SHAKE: masses in hartree are twice the masses in rydberges.
|
2005-07-07 19:54:04 +00:00 |
efermig.f90
|
Small changes, the routines were not compiling.
|
2005-03-17 16:19:38 +00:00 |
efermit.f90
|
Small changes, the routines were not compiling.
|
2005-03-17 16:19:38 +00:00 |
electrons.f90
|
some bugs in EXX corrected
|
2005-07-04 10:57:49 +00:00 |
eqvect.f90
|
*** empty log message ***
|
2004-03-15 07:59:07 +00:00 |
error_handler.f90
|
module allocate, calls to mallocate, mfree removed
|
2003-02-07 16:04:36 +00:00 |
estimate.f90
|
Extensive module cleanup: DP moved from wrong place (parameters) to the
|
2004-01-23 15:08:03 +00:00 |
ewald.f90
|
Extensive module cleanup: DP moved from wrong place (parameters) to the
|
2004-01-23 15:08:03 +00:00 |
ewald_dipole.f90
|
Removed references (not yet everywhere) to module basis for those variables already in module ions_base.
|
2004-06-12 13:44:18 +00:00 |
exx.f90
|
some bugs in EXX corrected
|
2005-07-04 10:57:49 +00:00 |
fftw.f90
|
module allocate, calls to mallocate, mfree removed
|
2003-02-07 16:04:36 +00:00 |
force_cc.f90
|
V_of_rho and v_of_rho_nc merged.
|
2005-03-29 09:05:42 +00:00 |
force_corr.f90
|
Machine-dependent definitions are now contained in two different files (both in /include):
|
2004-06-25 17:25:37 +00:00 |
force_ew.f90
|
Machine-dependent definitions are now contained in two different files (both in /include):
|
2004-06-25 17:25:37 +00:00 |
force_hub.f90
|
seqopn.f90 and diropn.f90 modified in such a way that the name of
|
2005-06-17 13:27:38 +00:00 |
force_lc.f90
|
Machine-dependent definitions are now contained in two different files (both in /include):
|
2004-06-25 17:25:37 +00:00 |
force_us.f90
|
Merging of PWNC and PW. Step II. These routines have been merged.
|
2005-01-05 16:43:26 +00:00 |
forces.f90
|
Hubbard forces where wrong for nspin.eq.1 (SdG)
|
2004-12-01 09:30:19 +00:00 |
g_psi.f90
|
Yet another version of the DIIS algorithm (it substitutes the previous one). This version is slower (but not dramatically) than davidson for small systems, faster for large systems (the cross-over is around 300 bands), but there is space for further improvements. A gamma-point version is also implemented (previously missing). An "holes-sniffer" is implemented to prevent holes in the eigenvalues spectrum.
|
2004-05-11 08:11:52 +00:00 |
g_psi_mod.f90
|
Merging of PWNC and PW. Step II. These routines have been merged.
|
2005-01-05 16:43:26 +00:00 |
g_psi_nc.f90
|
Merging of PWNC and PW. pw.x should now work for collinear,
|
2005-01-05 16:26:09 +00:00 |
gen_at_dj.f90
|
Machine-dependent definitions are now contained in two different files (both in /include):
|
2004-06-25 17:25:37 +00:00 |
gen_at_dy.f90
|
Machine-dependent definitions are now contained in two different files (both in /include):
|
2004-06-25 17:25:37 +00:00 |
gen_us_dj.f90
|
Machine-dependent definitions are now contained in two different files (both in /include):
|
2004-06-25 17:25:37 +00:00 |
gen_us_dy.f90
|
Machine-dependent definitions are now contained in two different files (both in /include):
|
2004-06-25 17:25:37 +00:00 |
get_locals.f90
|
more end --> end subroutine [Gerardo]
|
2005-05-12 15:19:08 +00:00 |
ggen.f90
|
Variable nrx2 was not declared (bug inserted in my last commit). C.S.
|
2004-09-27 16:26:33 +00:00 |
gk_sort.f90
|
Extensive module cleanup: DP moved from wrong place (parameters) to the
|
2004-01-23 15:08:03 +00:00 |
gradcorr.f90
|
The scf error computed in the noncolinear case was not entirely
|
2005-06-03 14:30:33 +00:00 |
gradcorr_nc.f90
|
Merging of PWNC and PW. pw.x should now work for collinear,
|
2005-01-05 16:26:09 +00:00 |
gweights.f90
|
new PW feature:
|
2005-03-17 14:47:46 +00:00 |
h_1psi.f90
|
ZGEMM and DGEMM replaced by ZGEMV and DGEMV in the case of matrix vector multiplication.
|
2005-04-08 15:22:02 +00:00 |
h_1psi_nc.f90
|
Merging of PWNC and PW. pw.x should now work for collinear,
|
2005-01-05 16:26:09 +00:00 |
h_psi.f90
|
more EXX experimental stuff
|
2005-06-27 13:11:33 +00:00 |
h_psi_nc.f90
|
Merging of PWNC and PW. pw.x should now work for collinear,
|
2005-01-05 16:26:09 +00:00 |
hexsym.f90
|
added support for g95
|
2004-05-06 13:06:16 +00:00 |
hinit0.f90
|
variable "okvan" moved to module "uspp" + minor cleanup
|
2005-03-28 13:55:19 +00:00 |
hinit1.f90
|
Order in wavefunctions extrapolation made independent from the order in potential extrapolation.
|
2005-01-10 06:56:14 +00:00 |
init_at_1.f90
|
Machine-dependent definitions are now contained in two different files (both in /include):
|
2004-06-25 17:25:37 +00:00 |
init_ns.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 |
init_paw_1.f90
|
Added optimized support for ALTIX machines - contributed by Martin Hilgeman
|
2005-01-07 12:57:41 +00:00 |
init_paw_2.f90
|
Machine-dependent definitions are now contained in two different files (both in /include):
|
2004-06-25 17:25:37 +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
|
iswitch flag removed; appropriate flags (as lscf, lmd, lphonon, etc.) should be used
|
2004-12-10 15:20:46 +00:00 |
init_us_1.f90
|
Do not allow nqlc to be set to less than 0 if there are only local
|
2005-06-08 10:12:58 +00:00 |
init_us_2.f90
|
Machine-dependent definitions are now contained in two different files (both in /include):
|
2004-06-25 17:25:37 +00:00 |
init_vloc.f90
|
Patches from Axel Kohlmayer:
|
2004-10-26 09:32:48 +00:00 |
input.f90
|
some bugs in EXX corrected
|
2005-07-04 10:57:49 +00:00 |
interpolate.f90
|
Patches from Axel Kohlmayer:
|
2004-10-26 09:32:48 +00:00 |
io_pot.f90
|
seqopn.f90 and diropn.f90 modified in such a way that the name of
|
2005-06-17 13:27:38 +00:00 |
ions.f90
|
iswitch flag removed; appropriate flags (as lscf, lmd, lphonon, etc.) should be used
|
2004-12-10 15:20:46 +00:00 |
irrek.f90
|
Machine-dependent definitions are now contained in two different files (both in /include):
|
2004-06-25 17:25:37 +00:00 |
iweights.f90
|
new PW feature:
|
2005-03-17 14:47:46 +00:00 |
kpoint_grid.f90
|
Patches from Axel Kohlmayer:
|
2004-10-26 09:32:48 +00:00 |
lchk_tauxk.f90
|
Machine-dependent definitions are now contained in two different files (both in /include):
|
2004-06-25 17:25:37 +00:00 |
linmin.f90
|
Extensive module cleanup: DP moved from wrong place (parameters) to the
|
2004-01-23 15:08:03 +00:00 |
make_pointlists.f90
|
Added copyright notice where missing (please check)
|
2005-03-21 14:01:19 +00:00 |
memory.f90
|
More cleanup of the mixing
|
2005-06-01 19:12:25 +00:00 |
mix_pot.f90
|
seqopn.f90 and diropn.f90 modified in such a way that the name of
|
2005-06-17 13:27:38 +00:00 |
mix_rho.f90
|
seqopn.f90 and diropn.f90 modified in such a way that the name of
|
2005-06-17 13:27:38 +00:00 |
mode_group.f90
|
Patches from Axel Kohlmayer:
|
2004-10-26 09:32:48 +00:00 |
move_ions.f90
|
Fixed an error in the printout.
|
2005-07-11 13:16:35 +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
|
Extensive module cleanup: DP moved from wrong place (parameters) to the
|
2004-01-23 15:08:03 +00:00 |
new_ns.f90
|
References to para module replaced (everywhere in PW ) by references to mp_global, pfft, pffts.
|
2004-09-27 09:11:56 +00:00 |
newd.f90
|
variable "okvan" moved to module "uspp" + minor cleanup
|
2005-03-28 13:55:19 +00:00 |
noncol.f90
|
Introduced some experimental constraints on the magnetization.
|
2005-03-18 10:42:56 +00:00 |
ns_adj.f90
|
Removed references (not yet everywhere) to module basis for those variables already in module ions_base.
|
2004-06-12 13:44:18 +00:00 |
openfil.f90
|
Some new stuff about XML punch-file.
|
2005-06-30 18:57:48 +00:00 |
ortho.f90
|
Machine-dependent definitions are now contained in two different files (both in /include):
|
2004-06-25 17:25:37 +00:00 |
orthoatwfc.f90
|
Merging of PWNC and PW. Step II. These routines have been merged.
|
2005-01-05 16:43:26 +00:00 |
output_tau.f90
|
Removed references (not yet everywhere) to module basis for those variables already in module ions_base.
|
2004-06-12 13:44:18 +00:00 |
para.f90
|
Oops, nprocp => nproc_pool ...
|
2005-01-07 13:12:53 +00:00 |
paw.f90
|
Patches from Axel Kohlmayer:
|
2004-10-26 09:32:48 +00:00 |
potinit.f90
|
seqopn.f90 and diropn.f90 modified in such a way that the name of
|
2005-06-17 13:27:38 +00:00 |
print_clock_pw.f90
|
more EXX experimental stuff
|
2005-06-27 13:11:33 +00:00 |
psymrho.f90
|
Some non-declared variables explicitly declared.
|
2004-11-16 12:59:18 +00:00 |
psymrho_mag.f90
|
Merging of PWNC and PW. pw.x should now work for collinear,
|
2005-01-05 16:26:09 +00:00 |
punch.f90
|
First (tentative) version of the XML punch-file. Not yet ready to be used.
|
2005-06-28 15:50:30 +00:00 |
pw_gemm.f90
|
ZGEMM and DGEMM replaced by ZGEMV and DGEMV in the case of matrix vector multiplication.
|
2005-04-08 15:22:02 +00:00 |
pw_restart.f90
|
More merging of cp_restart and pw_restart.
|
2005-07-03 23:56:52 +00:00 |
pwcom.f90
|
More cleanup of the mixing
|
2005-06-01 19:12:25 +00:00 |
pwscf.f90
|
stop_pw renamed stop_run to be consistent with the similar rutine for cp.
|
2005-07-10 23:48:37 +00:00 |
qvan2.f90
|
Machine-dependent definitions are now contained in two different files (both in /include):
|
2004-06-25 17:25:37 +00:00 |
rcgdiagg.f90
|
cinitcgg_nc removed. Fixed a couple of bugs in the cg diagonalisation.
|
2005-04-15 16:17:35 +00:00 |
rdiaghg.f90
|
Machine-dependent definitions are now contained in two different files (both in /include):
|
2004-06-25 17:25:37 +00:00 |
read_conf_from_file.f90
|
First (tentative) version of the XML punch-file. Not yet ready to be used.
|
2005-06-28 15:50:30 +00:00 |
read_file.f90
|
seqopn.f90 and diropn.f90 modified in such a way that the name of
|
2005-06-17 13:27:38 +00:00 |
read_ncpp.f90
|
Added a check that prevents pwscf to run with a metagga pseudopotential.
|
2005-07-13 19:35:50 +00:00 |
read_pseudo.f90
|
Added copyright notice where missing (please check)
|
2005-03-21 14:01:19 +00:00 |
readin.f90
|
Machine-dependent definitions are now contained in two different files (both in /include):
|
2004-06-25 17:25:37 +00:00 |
readnewvan.f90
|
Fixed an array out of bounds spotted by N.Bonini.
|
2005-03-09 09:44:23 +00:00 |
readvan.f90
|
Added a check that prevents pwscf to run with a metagga pseudopotential.
|
2005-07-13 19:35:50 +00:00 |
real_diis_module.f90
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Fixed the problem spotted by Jose C. Conesa (PW forum).
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2004-10-01 15:55:25 +00:00 |
regterg.f90
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lrot must be logical [Gerardo]
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2005-03-31 11:07:34 +00:00 |
remove_atomic_rho.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 |
report_mag.f90
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more end --> end subroutine [Gerardo]
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2005-05-12 15:19:08 +00:00 |
reset_k_points.f90
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PW, Gamma and NEB are now unified.
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2003-12-10 14:57:07 +00:00 |
restart.f90
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seqopn.f90 and diropn.f90 modified in such a way that the name of
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2005-06-17 13:27:38 +00:00 |
restart_from_file.f90
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seqopn.f90 and diropn.f90 modified in such a way that the name of
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2005-06-17 13:27:38 +00:00 |
restart_in_electrons.f90
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seqopn.f90 and diropn.f90 modified in such a way that the name of
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2005-06-17 13:27:38 +00:00 |
restart_in_ions.f90
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seqopn.f90 and diropn.f90 modified in such a way that the name of
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2005-06-17 13:27:38 +00:00 |
rgen.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 |
rho2zeta.f90
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Mixing scheme modified in order to conserve the total charge.
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2004-12-21 15:28:01 +00:00 |
rinitcgg.f90
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BLAS level 1 replaced by BLAS level 2.
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2005-04-15 16:19:44 +00:00 |
rotate_wfc.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 |
rotate_wfc_gamma.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 |
rotate_wfc_nc.f90
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Merging of PWNC and PW. pw.x should now work for collinear,
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2005-01-05 16:26:09 +00:00 |
ruotaijk.f90
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Extensive module cleanup: DP moved from wrong place (parameters) to the
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2004-01-23 15:08:03 +00:00 |
s_1psi.f90
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ZGEMM and DGEMM replaced by ZGEMV and DGEMV in the case of matrix vector multiplication.
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2005-04-08 15:22:02 +00:00 |
s_axis_to_ca.f90
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Cleanup: integer conversion to real performed with "dble" everywhere
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2004-04-03 13:24:17 +00:00 |
s_gemm.f90
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Unit stdout (set in Modules/io_global.f90) is used to write on standard output
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2003-11-04 10:53:05 +00:00 |
s_psi.f90
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ZGEMM and DGEMM replaced by ZGEMV and DGEMV in the case of matrix vector multiplication.
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2005-04-08 15:22:02 +00:00 |
s_psi_nc.f90
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variable "okvan" moved to module "uspp" + minor cleanup
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2005-03-28 13:55:19 +00:00 |
save_in_cbands.f90
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seqopn.f90 and diropn.f90 modified in such a way that the name of
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2005-06-17 13:27:38 +00:00 |
save_in_electrons.f90
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seqopn.f90 and diropn.f90 modified in such a way that the name of
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2005-06-17 13:27:38 +00:00 |
save_in_ions.f90
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seqopn.f90 and diropn.f90 modified in such a way that the name of
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2005-06-17 13:27:38 +00:00 |
scala_cdiag.f90
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Some non-declared variables explicitly declared.
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2004-11-16 12:59:18 +00:00 |
scala_cdiaghg.f90
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Some non-declared variables explicitly declared.
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2004-11-16 12:59:18 +00:00 |
scala_utils.f90
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22 apr 2003 All setv statements in PW repalaced by f90 constructs.
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2003-04-22 16:03:45 +00:00 |
scale_h.f90
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Very serious bug in variable-cell dynamics and optimization:
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2004-12-17 15:43:57 +00:00 |
scopy_t3e.f90
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Extensive module cleanup: DP moved from wrong place (parameters) to the
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2004-01-23 15:08:03 +00:00 |
seqopn.f90
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seqopn.f90 and diropn.f90 modified in such a way that the name of
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2005-06-17 13:27:38 +00:00 |
set_fft_dim.f90
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References to brilz replaced everywhere by cell_base.
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2004-04-02 10:30:15 +00:00 |
set_hubbard_l.f90
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Fixed a bug in LDA+U (ns was not always initialized in the correct way). Some cleanup.
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2004-12-09 07:20:57 +00:00 |
set_kplusb.f90
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Added copyright notice where missing (please check)
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2005-03-21 14:01:19 +00:00 |
set_kplusq.f90
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Extensive module cleanup: DP moved from wrong place (parameters) to the
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2004-01-23 15:08:03 +00:00 |
set_kup_and_kdw.f90
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more EXX experimental stuff
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2005-06-27 13:11:33 +00:00 |
set_rhoc.f90
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print integral of negative charge density, rather than number of points
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2005-03-04 17:49:28 +00:00 |
set_vrs.f90
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more noncolinear merge
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2004-05-13 20:50:14 +00:00 |
setlocal.f90
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Bug fix: plot_num=12 was not working.
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2005-03-30 15:44:17 +00:00 |
setqf.f90
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Extensive module cleanup: DP moved from wrong place (parameters) to the
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2004-01-23 15:08:03 +00:00 |
setup.f90
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more EXX experimental stuff
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2005-06-27 13:11:33 +00:00 |
setupkpt.f90
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Extensive module cleanup: DP moved from wrong place (parameters) to the
|
2004-01-23 15:08:03 +00:00 |
sgam_at.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 |
sgam_at_mag.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 |
sgam_ph.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 |
sgama.f90
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iswitch flag removed; appropriate flags (as lscf, lmd, lphonon, etc.) should be used
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2004-12-10 15:20:46 +00:00 |
show_memory.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 |
smallg_q.f90
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iswitch flag removed; appropriate flags (as lscf, lmd, lphonon, etc.) should be used
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2004-12-10 15:20:46 +00:00 |
sph_ind.f90
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more end --> end function [Gerardo]
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2005-05-17 17:07:57 +00:00 |
spinor.f90
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more end --> end function [Gerardo]
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2005-05-17 17:07:57 +00:00 |
startup.f90
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Fixed a bug in the way wg_set variable was initialised (problem affecting parallel NEB calculations).
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2005-03-09 17:54:38 +00:00 |
stop_run.f90
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stop_pw renamed stop_run to be consistent with the similar rutine for cp.
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2005-07-10 23:48:37 +00:00 |
stres_cc.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 |
stres_ewa.f90
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Extensive module cleanup: DP moved from wrong place (parameters) to the
|
2004-01-23 15:08:03 +00:00 |
stres_gradcorr.f90
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added Blyp+(nspin=2) case in the stress calculation.
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2005-04-08 14:51:37 +00:00 |
stres_har.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 |
stres_hub.f90
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seqopn.f90 and diropn.f90 modified in such a way that the name of
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2005-06-17 13:27:38 +00:00 |
stres_knl.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 |
stres_loc.f90
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Machine-dependent definitions are now contained in two different files (both in /include):
|
2004-06-25 17:25:37 +00:00 |
stres_us.f90
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References to para module replaced (everywhere in PW ) by references to mp_global, pfft, pffts.
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2004-09-27 09:11:56 +00:00 |
stress.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 |
struct_fact.f90
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Machine-dependent definitions are now contained in two different files (both in /include):
|
2004-06-25 17:25:37 +00:00 |
sum_band.f90
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Call to subroutine tweights was not updated after recent changes.
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2005-05-24 17:17:27 +00:00 |
sumkg.f90
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new PW feature:
|
2005-03-17 14:47:46 +00:00 |
sumkt.f90
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Call to subroutine tweights was not updated after recent changes.
|
2005-05-24 17:17:27 +00:00 |
summary.f90
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The new subroutine flush_unit() is used everywhere. C.S.
|
2005-05-25 02:58:35 +00:00 |
swap.f90
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Extensive module cleanup: DP moved from wrong place (parameters) to the
|
2004-01-23 15:08:03 +00:00 |
symrho.f90
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Machine-dependent definitions are now contained in two different files (both in /include):
|
2004-06-25 17:25:37 +00:00 |
symrho_mag.f90
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more end --> end subroutine [Gerardo]
|
2005-05-12 15:19:08 +00:00 |
symscalar.f90
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07 Oct 2004 - a new utility virtual.x has been added to upftools
|
2004-10-07 13:31:54 +00:00 |
symtns.f90
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Machine-dependent definitions are now contained in two different files (both in /include):
|
2004-06-25 17:25:37 +00:00 |
symvect.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 |
symz.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 |
tabd.f90
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Hubbard forces where wrong for nspin.eq.1 (SdG)
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2004-12-01 09:30:19 +00:00 |
trntns.f90
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Extensive module cleanup: DP moved from wrong place (parameters) to the
|
2004-01-23 15:08:03 +00:00 |
trnvecc.f90
|
Patches from Axel Kohlmayer:
|
2004-10-26 09:32:48 +00:00 |
trnvect.f90
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Extensive module cleanup: DP moved from wrong place (parameters) to the
|
2004-01-23 15:08:03 +00:00 |
tweights.f90
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Call to subroutine tweights was not updated after recent changes.
|
2005-05-24 17:17:27 +00:00 |
update_pot.f90
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seqopn.f90 and diropn.f90 modified in such a way that the name of
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2005-06-17 13:27:38 +00:00 |
updathes.f90
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Machine-dependent definitions are now contained in two different files (both in /include):
|
2004-06-25 17:25:37 +00:00 |
upf_to_internal.f90
|
Added a check that prevents pwscf to run with a metagga pseudopotential.
|
2005-07-13 19:35:50 +00:00 |
usnldiag.f90
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Removed references (not yet everywhere) to module basis for those variables already in module ions_base.
|
2004-06-12 13:44:18 +00:00 |
usnldiag_nc.f90
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Merging of PWNC and PW. pw.x should now work for collinear,
|
2005-01-05 16:26:09 +00:00 |
v_of_rho.f90
|
more EXX experimental stuff
|
2005-06-27 13:11:33 +00:00 |
vcsmd.f90
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seqopn.f90 and diropn.f90 modified in such a way that the name of
|
2005-06-17 13:27:38 +00:00 |
vcsubs.f90
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- force starting charge to be nonnegative
|
2005-04-13 15:06:22 +00:00 |
vhpsi.f90
|
Machine-dependent definitions are now contained in two different files (both in /include):
|
2004-06-25 17:25:37 +00:00 |
vhpsi_nc.f90
|
Merging of PWNC and PW. pw.x should now work for collinear,
|
2005-01-05 16:26:09 +00:00 |
vloc_of_g.f90
|
Machine-dependent definitions are now contained in two different files (both in /include):
|
2004-06-25 17:25:37 +00:00 |
vloc_psi.f90
|
Machine-dependent definitions are now contained in two different files (both in /include):
|
2004-06-25 17:25:37 +00:00 |
vpack.f90
|
Extensive module cleanup: DP moved from wrong place (parameters) to the
|
2004-01-23 15:08:03 +00:00 |
w0gauss.f90
|
Cleanup: integer conversion to real performed with "dble" everywhere
|
2004-04-03 13:24:17 +00:00 |
w1gauss.f90
|
Cleanup: integer conversion to real performed with "dble" everywhere
|
2004-04-03 13:24:17 +00:00 |
wfcinit.f90
|
cinitcgg_nc removed. Fixed a couple of bugs in the cg diagonalisation.
|
2005-04-15 16:17:35 +00:00 |
wgauss.f90
|
Cleanup: integer conversion to real performed with "dble" everywhere
|
2004-04-03 13:24:17 +00:00 |
write_config_to_file.f90
|
the new punch routine, which writes on the .save file (instead of .pun),
|
2004-05-07 17:21:24 +00:00 |
write_ns.f90
|
Removed references (not yet everywhere) to module basis for those variables already in module ions_base.
|
2004-06-12 13:44:18 +00:00 |
wsweight.f90
|
Added copyright notice where missing (please check)
|
2005-03-21 14:01:19 +00:00 |