.. |
Makefile
|
- FPMD prepared for NEB
|
2004-01-07 22:54:02 +00:00 |
aainit.f90
|
Support for lahey compiler added: "error" renamed to "errore", "rnd" to "rndx"
|
2003-02-21 14:57:00 +00:00 |
add_efield.f90
|
Unit stdout (set in Modules/io_global.f90) is used to write on standard output
|
2003-11-04 10:53:05 +00:00 |
add_vuspsi.f90
|
PW, Gamma and NEB are now unified.
|
2003-12-10 14:57:07 +00:00 |
addusdens.f90
|
- unit 6 replaced by stdout in CPV
|
2003-11-09 10:42:50 +00:00 |
addusforce.f90
|
file addusforce of noncolin unified with the one in collinear version.
|
2003-11-06 16:39:22 +00:00 |
addusstress.f90
|
module allocate, calls to mallocate, mfree removed
|
2003-02-07 16:04:36 +00:00 |
allocate_fft.f90
|
- unit 6 replaced by stdout in CPV
|
2003-11-09 10:42:50 +00:00 |
allocate_locpot.f90
|
Some cleanup in ggen, __OLD_GGEN stuff removed,
|
2003-05-05 16:10:51 +00:00 |
allocate_nlpot.f90
|
In allocate_nlpot arrays ns and nsnew are allocated also when lda_plus_u = .FALSE.
|
2003-10-28 10:28:16 +00:00 |
allocate_wfc.f90
|
PW, Gamma and NEB are now unified.
|
2003-12-10 14:57:07 +00:00 |
atomic_rho.f90
|
- unit 6 replaced by stdout in CPV
|
2003-11-09 10:42:50 +00:00 |
atomic_wfc.f90
|
Support for lahey compiler added: "error" renamed to "errore", "rnd" to "rndx"
|
2003-02-21 14:57:00 +00:00 |
bachel.f90
|
module allocate, calls to mallocate, mfree removed
|
2003-02-07 16:04:36 +00:00 |
becmod.f90
|
Added SAVE to all modules
|
2003-10-17 12:03:47 +00:00 |
bfgs.f90
|
Some unused variables removed. The local variable root has been substituted
|
2003-11-21 17:23:18 +00:00 |
bp_bess.f
|
*** empty log message ***
|
2003-06-11 20:07:53 +00:00 |
bp_c_phase.f90
|
Check on undefined variables, out-of-bound arrays
|
2004-01-06 10:53:30 +00:00 |
bp_calc_btq.f90
|
Check on undefined variables, out-of-bound arrays
|
2004-01-06 10:53:30 +00:00 |
bp_dbess.f
|
*** empty log message ***
|
2003-06-11 20:07:53 +00:00 |
bp_qvan3.f90
|
Check on undefined variables, out-of-bound arrays
|
2004-01-06 10:53:30 +00:00 |
bp_radin.f
|
*** empty log message ***
|
2003-06-11 20:07:53 +00:00 |
bp_strings.f90
|
Berry-phase bugs fixed (Oswaldo)
|
2003-12-16 08:31:23 +00:00 |
bp_ylm_q.f
|
*** empty log message ***
|
2003-06-11 20:07:53 +00:00 |
bp_zgedi.f
|
Check on undefined variables, out-of-bound arrays
|
2004-01-06 10:53:30 +00:00 |
bp_zgefa.f
|
Check on undefined variables, out-of-bound arrays
|
2004-01-06 10:53:30 +00:00 |
broadcast.f90
|
option -D__LAM was not working in same cases (Michele)
|
2003-10-28 18:15:32 +00:00 |
c_bands.f90
|
Cleanup. Minor bugs fixed.
|
2004-01-09 10:20:00 +00:00 |
c_gemm.f90
|
Unit stdout (set in Modules/io_global.f90) is used to write on standard output
|
2003-11-04 10:53:05 +00:00 |
ccalbec.f90
|
Support for lahey compiler added: "error" renamed to "errore", "rnd" to "rndx"
|
2003-02-21 14:57:00 +00:00 |
ccgdiagg.f90
|
Unit stdout (set in Modules/io_global.f90) is used to write on standard output
|
2003-11-04 10:53:05 +00:00 |
cdiagh.f90
|
"configure" bug for pc cluster and intel 6
|
2003-03-10 14:49:21 +00:00 |
cdiaghg.f90
|
bug fix, or most likely compiler bug workaround,
|
2003-06-12 21:32:44 +00:00 |
cdiisg.f90
|
Unit stdout (set in Modules/io_global.f90) is used to write on standard output
|
2003-11-04 10:53:05 +00:00 |
cegterg.f90
|
Unit stdout (set in Modules/io_global.f90) is used to write on standard output
|
2003-11-04 10:53:05 +00:00 |
cft3.f90
|
Wrong coordinates written if atomic_positions='crystal'
|
2003-09-17 08:36:08 +00:00 |
cft3s.f90
|
Fixed recently introduced memory leak, some cleanup,
|
2003-07-21 13:35:53 +00:00 |
cft_3.f90
|
Unit stdout (set in Modules/io_global.f90) is used to write on standard output
|
2003-11-04 10:53:05 +00:00 |
cft_fftw.f90
|
punch_band.f90 works in parallel. Misc cleanup. "aceived" => "achieved"
|
2003-08-20 16:16:26 +00:00 |
cft_sgi.f90
|
CPP macro ORIGIN and SGI changed to __ORIGIN and __SGI
|
2003-02-25 22:45:04 +00:00 |
cft_sp.f90
|
- AIX changed in __AIX
|
2003-02-23 11:34:24 +00:00 |
cft_sun.f90
|
Support for lahey compiler added: "error" renamed to "errore", "rnd" to "rndx"
|
2003-02-21 14:57:00 +00:00 |
cft_t3e.f90
|
Unit stdout (set in Modules/io_global.f90) is used to write on standard output
|
2003-11-04 10:53:05 +00:00 |
cfts_3.f90
|
punch_band.f90 works in parallel. Misc cleanup. "aceived" => "achieved"
|
2003-08-20 16:16:26 +00:00 |
cgather_sym.f90
|
Support for lahey compiler added: "error" renamed to "errore", "rnd" to "rndx"
|
2003-02-21 14:57:00 +00:00 |
cgramg1.f90
|
Support for lahey compiler added: "error" renamed to "errore", "rnd" to "rndx"
|
2003-02-21 14:57:00 +00:00 |
check.f90
|
Unit stdout (set in Modules/io_global.f90) is used to write on standard output
|
2003-11-04 10:53:05 +00:00 |
checkallsym.f90
|
Support for lahey compiler added: "error" renamed to "errore", "rnd" to "rndx"
|
2003-02-21 14:57:00 +00:00 |
checksym.f90
|
module allocate, calls to mallocate, mfree removed
|
2003-02-07 16:04:36 +00:00 |
cinitcgg.f90
|
In cinitcgg, the array e must be dimensioned e(nbnd), not e(nstart)
|
2003-06-13 07:19:54 +00:00 |
clean_pw.f90
|
- unit 6 replaced by stdout in CPV
|
2003-11-09 10:42:50 +00:00 |
close_files.f90
|
PW, Gamma and NEB are now unified.
|
2003-12-10 14:57:07 +00:00 |
compute_dip.f90
|
Unit stdout (set in Modules/io_global.f90) is used to write on standard output
|
2003-11-04 10:53:05 +00:00 |
constrain.f90
|
22 apr 2003 All setv statements in PW repalaced by f90 constructs.
|
2003-04-22 16:03:45 +00:00 |
conv_to_num.f90
|
module allocate, calls to mallocate, mfree removed
|
2003-02-07 16:04:36 +00:00 |
coset.f90
|
Support for lahey compiler added: "error" renamed to "errore", "rnd" to "rndx"
|
2003-02-21 14:57:00 +00:00 |
cryst_to_car.f90
|
Atomic positions are written in a relaxation run in input units
|
2003-07-11 15:16:00 +00:00 |
cubicsym.f90
|
module allocate, calls to mallocate, mfree removed
|
2003-02-07 16:04:36 +00:00 |
d_matrix.f90
|
27 feb 2003 Bug in PW/new_ns.f90 (Lixin He) fixed
|
2003-02-27 10:00:00 +00:00 |
data_structure.f90
|
Unit stdout (set in Modules/io_global.f90) is used to write on standard output
|
2003-11-04 10:53:05 +00:00 |
date_and_tim.f90
|
module allocate, calls to mallocate, mfree removed
|
2003-02-07 16:04:36 +00:00 |
davcio.f90
|
Unit stdout (set in Modules/io_global.f90) is used to write on standard output
|
2003-11-04 10:53:05 +00:00 |
delta_e.f90
|
*** empty log message ***
|
2003-11-19 13:08:23 +00:00 |
deriv_drhoc.f90
|
module allocate, calls to mallocate, mfree removed
|
2003-02-07 16:04:36 +00:00 |
diropn.f90
|
different modules containing filenames and directories
|
2003-09-23 14:45:12 +00:00 |
divide.f90
|
22 apr 2003 All setv statements in PW repalaced by f90 constructs.
|
2003-04-22 16:03:45 +00:00 |
divide_et_impera.f90
|
Support for lahey compiler added: "error" renamed to "errore", "rnd" to "rndx"
|
2003-02-21 14:57:00 +00:00 |
dndepsilon.f90
|
- unit 6 replaced by stdout in CPV
|
2003-11-09 10:42:50 +00:00 |
dndtau.f90
|
- unit 6 replaced by stdout in CPV
|
2003-11-09 10:42:50 +00:00 |
dprojdepsilon.f90
|
- unit 6 replaced by stdout in CPV
|
2003-11-09 10:42:50 +00:00 |
dprojdtau.f90
|
- unit 6 replaced by stdout in CPV
|
2003-11-09 10:42:50 +00:00 |
dqvan2.f90
|
22 apr 2003 All setv statements in PW repalaced by f90 constructs.
|
2003-04-22 16:03:45 +00:00 |
drhoc.f90
|
module allocate, calls to mallocate, mfree removed
|
2003-02-07 16:04:36 +00:00 |
dsum.f90
|
module allocate, calls to mallocate, mfree removed
|
2003-02-07 16:04:36 +00:00 |
dvloc_of_g.f90
|
module allocate, calls to mallocate, mfree removed
|
2003-02-07 16:04:36 +00:00 |
dylmr2.f90
|
module allocate, calls to mallocate, mfree removed
|
2003-02-07 16:04:36 +00:00 |
dynamics.f90
|
Unit stdout (set in Modules/io_global.f90) is used to write on standard output
|
2003-11-04 10:53:05 +00:00 |
efermig.f90
|
Unit stdout (set in Modules/io_global.f90) is used to write on standard output
|
2003-11-04 10:53:05 +00:00 |
efermit.f90
|
Unit stdout (set in Modules/io_global.f90) is used to write on standard output
|
2003-11-04 10:53:05 +00:00 |
electrons.f90
|
More uninitialized variables have been initialized
|
2004-01-06 16:53:55 +00:00 |
eqvect.f90
|
module allocate, calls to mallocate, mfree removed
|
2003-02-07 16:04:36 +00:00 |
error.f90
|
Error messages are written on unit = *.
|
2003-11-04 13:05:00 +00:00 |
error_handler.f90
|
module allocate, calls to mallocate, mfree removed
|
2003-02-07 16:04:36 +00:00 |
estimate.f90
|
22 apr 2003 All setv statements in PW repalaced by f90 constructs.
|
2003-04-22 16:03:45 +00:00 |
ewald.f90
|
Unit stdout (set in Modules/io_global.f90) is used to write on standard output
|
2003-11-04 10:53:05 +00:00 |
fft_scatter.f90
|
22 apr 2003 All setv statements in PW repalaced by f90 constructs.
|
2003-04-22 16:03:45 +00:00 |
fftw.f90
|
module allocate, calls to mallocate, mfree removed
|
2003-02-07 16:04:36 +00:00 |
force_cc.f90
|
- unit 6 replaced by stdout in CPV
|
2003-11-09 10:42:50 +00:00 |
force_corr.f90
|
- unit 6 replaced by stdout in CPV
|
2003-11-09 10:42:50 +00:00 |
force_ew.f90
|
Support for lahey compiler added: "error" renamed to "errore", "rnd" to "rndx"
|
2003-02-21 14:57:00 +00:00 |
force_hub.f90
|
- bug (alpha compiler) reported by Sergey has been fixed
|
2003-11-09 18:30:08 +00:00 |
force_lc.f90
|
22 apr 2003 All setv statements in PW repalaced by f90 constructs.
|
2003-04-22 16:03:45 +00:00 |
force_us.f90
|
PW, Gamma and NEB are now unified.
|
2003-12-10 14:57:07 +00:00 |
forces.f90
|
Unit stdout (set in Modules/io_global.f90) is used to write on standard output
|
2003-11-04 10:53:05 +00:00 |
funct.f90
|
module allocate, calls to mallocate, mfree removed
|
2003-02-07 16:04:36 +00:00 |
functionals.f90
|
module allocate, calls to mallocate, mfree removed
|
2003-02-07 16:04:36 +00:00 |
g_psi.f90
|
Iterative diag for Gamma case updated - comments, indent etc.
|
2003-04-09 13:58:05 +00:00 |
g_psi_mod.f90
|
08 apr 2003 g_psi, g_psi_mod: new preconditioning (better behaved when
|
2003-04-08 06:44:33 +00:00 |
gather.f90
|
misc. cleanup, postprocessing adapted to last changes
|
2003-10-03 16:47:21 +00:00 |
gen_at_dj.f90
|
Unit stdout (set in Modules/io_global.f90) is used to write on standard output
|
2003-11-04 10:53:05 +00:00 |
gen_at_dy.f90
|
Unit stdout (set in Modules/io_global.f90) is used to write on standard output
|
2003-11-04 10:53:05 +00:00 |
gen_us_dj.f90
|
Support for lahey compiler added: "error" renamed to "errore", "rnd" to "rndx"
|
2003-02-21 14:57:00 +00:00 |
gen_us_dy.f90
|
Unit stdout (set in Modules/io_global.f90) is used to write on standard output
|
2003-11-04 10:53:05 +00:00 |
ggen.f90
|
Unit stdout (set in Modules/io_global.f90) is used to write on standard output
|
2003-11-04 10:53:05 +00:00 |
gk_sort.f90
|
cell parameters in the case ibrav=0 back to previous convention
|
2003-07-28 15:03:32 +00:00 |
gradcorr.f90
|
Several Gamma-specific routines merged into PW/
|
2003-10-29 18:53:40 +00:00 |
gweights.f90
|
D3/Makefile : missing add_efield added
|
2003-04-07 12:55:29 +00:00 |
h_1psi.f90
|
Davidson modified to use less memory in non-US calculations
|
2003-05-22 10:18:38 +00:00 |
h_psi.f90
|
PW, Gamma and NEB are now unified.
|
2003-12-10 14:57:07 +00:00 |
hexsym.f90
|
Version number centralized in Modules/version.f90, updated to 1.3.0
|
2003-08-29 17:15:25 +00:00 |
hinit0.f90
|
- bug (alpha compiler) reported by Sergey has been fixed
|
2003-11-09 18:30:08 +00:00 |
hinit1.f90
|
Davidson modified to use less memory in non-US calculations
|
2003-05-22 10:18:38 +00:00 |
init_ns.f90
|
30 Jul 2003 indexing of the occupation matrices (ns,nsnew, etc) used in
|
2003-07-31 12:54:09 +00:00 |
init_pool.f90
|
Support for lahey compiler added: "error" renamed to "errore", "rnd" to "rndx"
|
2003-02-21 14:57:00 +00:00 |
init_run.f90
|
Tabs removed (again)
|
2004-01-05 18:11:01 +00:00 |
init_us_1.f90
|
Tabs removed (again)
|
2004-01-05 18:11:01 +00:00 |
init_us_2.f90
|
module allocate, calls to mallocate, mfree removed
|
2003-02-07 16:04:36 +00:00 |
init_vloc.f90
|
module allocate, calls to mallocate, mfree removed
|
2003-02-07 16:04:36 +00:00 |
input.f90
|
More uninitialized variables have been initialized
|
2004-01-06 16:53:55 +00:00 |
interpolate.f90
|
Fixed bug if Gamma+doublegrid
|
2003-11-21 15:20:29 +00:00 |
invmat.f90
|
Support for lahey compiler added: "error" renamed to "errore", "rnd" to "rndx"
|
2003-02-21 14:57:00 +00:00 |
io_pot.f90
|
Support for lahey compiler added: "error" renamed to "errore", "rnd" to "rndx"
|
2003-02-21 14:57:00 +00:00 |
io_routines.f90
|
PW, Gamma and NEB are now unified.
|
2003-12-10 14:57:07 +00:00 |
ions.f90
|
Fixed a bug in parallel execution of a bfgs relaxation.
|
2003-12-02 16:54:52 +00:00 |
irrek.f90
|
Support for lahey compiler added: "error" renamed to "errore", "rnd" to "rndx"
|
2003-02-21 14:57:00 +00:00 |
iweights.f90
|
More uninitialized variables have been initialized
|
2004-01-06 16:53:55 +00:00 |
kpoint_grid.f90
|
29 Dec 2003 kpoint_grid:
|
2003-12-29 11:39:02 +00:00 |
lchk_tauxk.f90
|
module allocate, calls to mallocate, mfree removed
|
2003-02-07 16:04:36 +00:00 |
linmin.f90
|
Unit stdout (set in Modules/io_global.f90) is used to write on standard output
|
2003-11-04 10:53:05 +00:00 |
lsda_functionals.f90
|
Support for lahey compiler added: "error" renamed to "errore", "rnd" to "rndx"
|
2003-02-21 14:57:00 +00:00 |
maximum.f90
|
Support for lahey compiler added: "error" renamed to "errore", "rnd" to "rndx"
|
2003-02-21 14:57:00 +00:00 |
memory.f90
|
Cleanup
|
2003-11-14 14:04:27 +00:00 |
minimization_routines.f90
|
PW, Gamma and NEB are now unified.
|
2003-12-10 14:57:07 +00:00 |
mix_pot.f90
|
MKL problem fixed (maybe)
|
2003-05-12 12:31:34 +00:00 |
mix_rho.f90
|
Check on undefined variables, out-of-bound arrays
|
2004-01-06 10:53:30 +00:00 |
mode_group.f90
|
Support for lahey compiler added: "error" renamed to "errore", "rnd" to "rndx"
|
2003-02-21 14:57:00 +00:00 |
move_ions.f90
|
Tabs removed (again)
|
2004-01-05 18:11:01 +00:00 |
multable.f90
|
Support for lahey compiler added: "error" renamed to "errore", "rnd" to "rndx"
|
2003-02-21 14:57:00 +00:00 |
n_plane_waves.f90
|
Support for lahey compiler added: "error" renamed to "errore", "rnd" to "rndx"
|
2003-02-21 14:57:00 +00:00 |
neb_routines.f90
|
A bug in the computation of the error in a neb calculation has been fixed.
|
2004-01-08 12:38:48 +00:00 |
neb_variables.f90
|
PW, Gamma and NEB are now unified.
|
2003-12-10 14:57:07 +00:00 |
new_ns.f90
|
- unit 6 replaced by stdout in CPV
|
2003-11-09 10:42:50 +00:00 |
newd.f90
|
- unit 6 replaced by stdout in CPV
|
2003-11-09 10:42:50 +00:00 |
noncol.f90
|
error in the module name fixed
|
2003-11-05 17:52:13 +00:00 |
openfil.f90
|
PW, Gamma and NEB are now unified.
|
2003-12-10 14:57:07 +00:00 |
ortho.f90
|
- bug (alpha compiler) reported by Sergey has been fixed
|
2003-11-09 18:30:08 +00:00 |
orthoatwfc.f90
|
- bug (alpha compiler) reported by Sergey has been fixed
|
2003-11-09 18:30:08 +00:00 |
output_tau.f90
|
Check on undefined variables, out-of-bound arrays
|
2004-01-06 10:53:30 +00:00 |
para.f90
|
Added SAVE to all modules
|
2003-10-17 12:03:47 +00:00 |
poolbcast.f90
|
option -D__LAM was not working in same cases (Michele)
|
2003-10-28 18:15:32 +00:00 |
poolextreme.f90
|
Support for lahey compiler added: "error" renamed to "errore", "rnd" to "rndx"
|
2003-02-21 14:57:00 +00:00 |
poolrecover.f90
|
option -D__LAM was not working in same cases (Michele)
|
2003-10-28 18:15:32 +00:00 |
poolreduce.f90
|
Support for lahey compiler added: "error" renamed to "errore", "rnd" to "rndx"
|
2003-02-21 14:57:00 +00:00 |
poolscatter.f90
|
poolscatter needs to distribute k-points related stuff (et and wg) with the
|
2003-10-15 11:43:19 +00:00 |
potinit.f90
|
PW, Gamma and NEB are now unified.
|
2003-12-10 14:57:07 +00:00 |
print_clock_pw.f90
|
Unit stdout (set in Modules/io_global.f90) is used to write on standard output
|
2003-11-04 10:53:05 +00:00 |
psymrho.f90
|
Fixed recently introduced memory leak, some cleanup,
|
2003-07-21 13:35:53 +00:00 |
punch.f90
|
Documentation updated to reflect merge of Gamma and k-point versions
|
2003-12-11 11:10:03 +00:00 |
pw_gemm.f90
|
PW, Gamma and NEB are now unified.
|
2003-12-10 14:57:07 +00:00 |
pwcom.f90
|
- FPMD prepared for NEB
|
2004-01-07 22:54:02 +00:00 |
pwscf.f90
|
PW, Gamma and NEB are now unified.
|
2003-12-10 14:57:07 +00:00 |
qvan2.f90
|
Fixed bug if Gamma+doublegrid
|
2003-11-21 15:20:29 +00:00 |
random.f90
|
Support for lahey compiler added: "error" renamed to "errore", "rnd" to "rndx"
|
2003-02-21 14:57:00 +00:00 |
rbecmod.f90
|
PW, Gamma and NEB are now unified.
|
2003-12-10 14:57:07 +00:00 |
rdiaghg.f90
|
Cleanup. Minor bugs fixed.
|
2004-01-09 10:20:00 +00:00 |
read_conf_from_file.f90
|
- bug (alpha compiler) reported by Sergey has been fixed
|
2003-11-09 18:30:08 +00:00 |
read_file.f90
|
Documentation updated to reflect merge of Gamma and k-point versions
|
2003-12-11 11:10:03 +00:00 |
read_ncpp.f90
|
22 apr 2003 All setv statements in PW repalaced by f90 constructs.
|
2003-04-22 16:03:45 +00:00 |
read_pseudo.f90
|
module allocate, calls to mallocate, mfree removed
|
2003-02-07 16:04:36 +00:00 |
readin.f90
|
Check on undefined variables, out-of-bound arrays
|
2004-01-06 10:53:30 +00:00 |
readnewvan.f90
|
Support for lahey compiler added: "error" renamed to "errore", "rnd" to "rndx"
|
2003-02-21 14:57:00 +00:00 |
readvan.f90
|
Unit stdout (set in Modules/io_global.f90) is used to write on standard output
|
2003-11-04 10:53:05 +00:00 |
reduce.f90
|
Support for lahey compiler added: "error" renamed to "errore", "rnd" to "rndx"
|
2003-02-21 14:57:00 +00:00 |
regterg.f90
|
PW, Gamma and NEB are now unified.
|
2003-12-10 14:57:07 +00:00 |
remove_atomic_rho.f90
|
- bug (alpha compiler) reported by Sergey has been fixed
|
2003-11-09 18:30:08 +00:00 |
reset_k_points.f90
|
PW, Gamma and NEB are now unified.
|
2003-12-10 14:57:07 +00:00 |
restart.f90
|
- bug (alpha compiler) reported by Sergey has been fixed
|
2003-11-09 18:30:08 +00:00 |
restart_from_file.f90
|
- bug (alpha compiler) reported by Sergey has been fixed
|
2003-11-09 18:30:08 +00:00 |
restart_in_electrons.f90
|
- bug (alpha compiler) reported by Sergey has been fixed
|
2003-11-09 18:30:08 +00:00 |
restart_in_ions.f90
|
- bug (alpha compiler) reported by Sergey has been fixed
|
2003-11-09 18:30:08 +00:00 |
rgen.f90
|
Support for lahey compiler added: "error" renamed to "errore", "rnd" to "rndx"
|
2003-02-21 14:57:00 +00:00 |
rho2zeta.f90
|
Unit stdout (set in Modules/io_global.f90) is used to write on standard output
|
2003-11-04 10:53:05 +00:00 |
rotate_wfc.f90
|
Davidson modified to use less memory in non-US calculations
|
2003-05-22 10:18:38 +00:00 |
rotate_wfc_gamma.f90
|
PW, Gamma and NEB are now unified.
|
2003-12-10 14:57:07 +00:00 |
ruotaijk.f90
|
module allocate, calls to mallocate, mfree removed
|
2003-02-07 16:04:36 +00:00 |
s_1psi.f90
|
module allocate, calls to mallocate, mfree removed
|
2003-02-07 16:04:36 +00:00 |
s_axis_to_ca.f90
|
module allocate, calls to mallocate, mfree removed
|
2003-02-07 16:04:36 +00:00 |
s_gemm.f90
|
Unit stdout (set in Modules/io_global.f90) is used to write on standard output
|
2003-11-04 10:53:05 +00:00 |
s_psi.f90
|
PW, Gamma and NEB are now unified.
|
2003-12-10 14:57:07 +00:00 |
save_in_cbands.f90
|
- bug (alpha compiler) reported by Sergey has been fixed
|
2003-11-09 18:30:08 +00:00 |
save_in_electrons.f90
|
- bug (alpha compiler) reported by Sergey has been fixed
|
2003-11-09 18:30:08 +00:00 |
save_in_ions.f90
|
- bug (alpha compiler) reported by Sergey has been fixed
|
2003-11-09 18:30:08 +00:00 |
saveall.f90
|
More uninitialized variables have been initialized
|
2004-01-06 16:53:55 +00:00 |
scala_cdiag.f90
|
Unit stdout (set in Modules/io_global.f90) is used to write on standard output
|
2003-11-04 10:53:05 +00:00 |
scala_cdiaghg.f90
|
Unit stdout (set in Modules/io_global.f90) is used to write on standard output
|
2003-11-04 10:53:05 +00:00 |
scala_utils.f90
|
22 apr 2003 All setv statements in PW repalaced by f90 constructs.
|
2003-04-22 16:03:45 +00:00 |
scale_h.f90
|
Unit stdout (set in Modules/io_global.f90) is used to write on standard output
|
2003-11-04 10:53:05 +00:00 |
scatter.f90
|
misc. cleanup, postprocessing adapted to last changes
|
2003-10-03 16:47:21 +00:00 |
scopy_t3e.f90
|
Misc. installation and doc fixes
|
2003-02-27 13:59:04 +00:00 |
seqopn.f90
|
different modules containing filenames and directories
|
2003-09-23 14:45:12 +00:00 |
set_fft_dim.f90
|
Unit stdout (set in Modules/io_global.f90) is used to write on standard output
|
2003-11-04 10:53:05 +00:00 |
set_hubbard_l.f90
|
minor changes in LDA+U and formatting
|
2003-02-25 13:43:33 +00:00 |
set_kplusq.f90
|
Support for lahey compiler added: "error" renamed to "errore", "rnd" to "rndx"
|
2003-02-21 14:57:00 +00:00 |
set_kup_and_kdw.f90
|
Support for lahey compiler added: "error" renamed to "errore", "rnd" to "rndx"
|
2003-02-21 14:57:00 +00:00 |
set_rhoc.f90
|
Updated the call to v_xc. If uncommented the calculation of etxcc
|
2003-12-17 15:38:44 +00:00 |
set_vrs.f90
|
module allocate, calls to mallocate, mfree removed
|
2003-02-07 16:04:36 +00:00 |
setlocal.f90
|
- bug (alpha compiler) reported by Sergey has been fixed
|
2003-11-09 18:30:08 +00:00 |
setqf.f90
|
module allocate, calls to mallocate, mfree removed
|
2003-02-07 16:04:36 +00:00 |
setup.f90
|
Tabs removed (again)
|
2004-01-05 18:11:01 +00:00 |
setupkpt.f90
|
22 apr 2003 All setv statements in PW repalaced by f90 constructs.
|
2003-04-22 16:03:45 +00:00 |
sgam_at.f90
|
Unit stdout (set in Modules/io_global.f90) is used to write on standard output
|
2003-11-04 10:53:05 +00:00 |
sgam_ph.f90
|
module allocate, calls to mallocate, mfree removed
|
2003-02-07 16:04:36 +00:00 |
sgama.f90
|
Support for lahey compiler added: "error" renamed to "errore", "rnd" to "rndx"
|
2003-02-21 14:57:00 +00:00 |
show_memory.f90
|
Unit stdout (set in Modules/io_global.f90) is used to write on standard output
|
2003-11-04 10:53:05 +00:00 |
smallg_q.f90
|
22 apr 2003 All setv statements in PW repalaced by f90 constructs.
|
2003-04-22 16:03:45 +00:00 |
startup.f90
|
The trick suggested by Francesco Antoniella ( input from file ) is now coded
|
2003-12-16 15:43:57 +00:00 |
stop_pw.f90
|
PW, Gamma and NEB are now unified.
|
2003-12-10 14:57:07 +00:00 |
stres_cc.f90
|
- unit 6 replaced by stdout in CPV
|
2003-11-09 10:42:50 +00:00 |
stres_ewa.f90
|
Support for lahey compiler added: "error" renamed to "errore", "rnd" to "rndx"
|
2003-02-21 14:57:00 +00:00 |
stres_gradcorr.f90
|
Support for lahey compiler added: "error" renamed to "errore", "rnd" to "rndx"
|
2003-02-21 14:57:00 +00:00 |
stres_har.f90
|
- unit 6 replaced by stdout in CPV
|
2003-11-09 10:42:50 +00:00 |
stres_hub.f90
|
- bug (alpha compiler) reported by Sergey has been fixed
|
2003-11-09 18:30:08 +00:00 |
stres_knl.f90
|
- bug (alpha compiler) reported by Sergey has been fixed
|
2003-11-09 18:30:08 +00:00 |
stres_loc.f90
|
- unit 6 replaced by stdout in CPV
|
2003-11-09 10:42:50 +00:00 |
stres_us.f90
|
PW, Gamma and NEB are now unified.
|
2003-12-10 14:57:07 +00:00 |
stress.f90
|
Unit stdout (set in Modules/io_global.f90) is used to write on standard output
|
2003-11-04 10:53:05 +00:00 |
struct_fact.f90
|
more cleanup, mainly in PH dir
|
2003-04-29 11:20:28 +00:00 |
sum_band.f90
|
More uninitialized variables have been initialized
|
2004-01-06 16:53:55 +00:00 |
sumkg.f90
|
D3/Makefile : missing add_efield added
|
2003-04-07 12:55:29 +00:00 |
sumkt.f90
|
D3/Makefile : missing add_efield added
|
2003-04-07 12:55:29 +00:00 |
summary.f90
|
Unit stdout (set in Modules/io_global.f90) is used to write on standard output
|
2003-11-04 10:53:05 +00:00 |
supercell.f90
|
- FPMD prepared for NEB
|
2004-01-07 22:54:02 +00:00 |
swap.f90
|
module allocate, calls to mallocate, mfree removed
|
2003-02-07 16:04:36 +00:00 |
symrho.f90
|
misc. cleanup, postprocessing adapted to last changes
|
2003-10-03 16:47:21 +00:00 |
symtns.f90
|
22 apr 2003 All setv statements in PW repalaced by f90 constructs.
|
2003-04-22 16:03:45 +00:00 |
symvect.f90
|
module allocate, calls to mallocate, mfree removed
|
2003-02-07 16:04:36 +00:00 |
tabd.f90
|
minor changes in LDA+U and formatting
|
2003-02-25 13:43:33 +00:00 |
trntns.f90
|
module allocate, calls to mallocate, mfree removed
|
2003-02-07 16:04:36 +00:00 |
trnvecc.f90
|
module allocate, calls to mallocate, mfree removed
|
2003-02-07 16:04:36 +00:00 |
trnvect.f90
|
module allocate, calls to mallocate, mfree removed
|
2003-02-07 16:04:36 +00:00 |
tweights.f90
|
D3/Makefile : missing add_efield added
|
2003-04-07 12:55:29 +00:00 |
update_pot.f90
|
PW, Gamma and NEB are now unified.
|
2003-12-10 14:57:07 +00:00 |
updathes.f90
|
module allocate, calls to mallocate, mfree removed
|
2003-02-07 16:04:36 +00:00 |
upf_to_internal.f90
|
module allocate, calls to mallocate, mfree removed
|
2003-02-07 16:04:36 +00:00 |
usnldiag.f90
|
module allocate, calls to mallocate, mfree removed
|
2003-02-07 16:04:36 +00:00 |
v_of_rho.f90
|
Unit stdout (set in Modules/io_global.f90) is used to write on standard output
|
2003-11-04 10:53:05 +00:00 |
vcsmd.f90
|
Unit stdout (set in Modules/io_global.f90) is used to write on standard output
|
2003-11-04 10:53:05 +00:00 |
vcsubs.f90
|
Unit stdout (set in Modules/io_global.f90) is used to write on standard output
|
2003-11-04 10:53:05 +00:00 |
vhpsi.f90
|
Check on undefined variables, out-of-bound arrays
|
2004-01-06 10:53:30 +00:00 |
vloc_of_g.f90
|
obsolete core-charge only term (etxcc) removed from bfgs.f90, set_rhoc.f90
|
2003-03-13 18:20:45 +00:00 |
vloc_psi.f90
|
Cleanup. Minor bugs fixed.
|
2004-01-09 10:20:00 +00:00 |
vpack.f90
|
Support for lahey compiler added: "error" renamed to "errore", "rnd" to "rndx"
|
2003-02-21 14:57:00 +00:00 |
w0gauss.f90
|
module allocate, calls to mallocate, mfree removed
|
2003-02-07 16:04:36 +00:00 |
w1gauss.f90
|
module allocate, calls to mallocate, mfree removed
|
2003-02-07 16:04:36 +00:00 |
wfcinit.f90
|
Tabs removed (again)
|
2004-01-05 18:11:01 +00:00 |
wgauss.f90
|
module allocate, calls to mallocate, mfree removed
|
2003-02-07 16:04:36 +00:00 |
which_dft.f90
|
Unit stdout (set in Modules/io_global.f90) is used to write on standard output
|
2003-11-04 10:53:05 +00:00 |
write_config_to_file.f90
|
Check on undefined variables, out-of-bound arrays
|
2004-01-06 10:53:30 +00:00 |
write_ns.f90
|
Check on undefined variables, out-of-bound arrays
|
2004-01-06 10:53:30 +00:00 |
wsweight.f90
|
Energy and forces with a finite electric field.
|
2003-06-30 14:09:05 +00:00 |
ylmr2.f90
|
Support for lahey compiler added: "error" renamed to "errore", "rnd" to "rndx"
|
2003-02-21 14:57:00 +00:00 |