| .. |
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Makefile
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Cleanup of PWNC.
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2004-05-31 12:54:27 +00:00 |
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add_efield.f90
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24 May 2004 density/potential mixing procedure in presence of an electric
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2004-05-24 16:00:40 +00:00 |
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add_vuspsi.f90
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becp = <beta|psi> allocated only when needed (except in phonon where it is
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2004-05-11 21:08:21 +00:00 |
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addusdens.f90
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Part of the variables for ultrasoft pseudopotentials have been moved to a
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2004-05-26 11:04:07 +00:00 |
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addusforce.f90
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Part of the variables for ultrasoft pseudopotentials have been moved to a
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2004-05-26 11:04:07 +00:00 |
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addusstress.f90
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Part of the variables for ultrasoft pseudopotentials have been moved to a
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2004-05-26 11:04:07 +00:00 |
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allocate_fft.f90
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Cleanup of PWNC.
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2004-05-31 12:54:27 +00:00 |
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allocate_locpot.f90
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cleanup
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2004-01-19 21:05:26 +00:00 |
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allocate_nlpot.f90
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Part of the variables for ultrasoft pseudopotentials have been moved to a
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2004-05-26 11:04:07 +00:00 |
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allocate_wfc.f90
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Cleanup of PWNC.
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2004-05-31 12:54:27 +00:00 |
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atomic_rho.f90
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more noncolinear merge
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2004-05-13 20:50:14 +00:00 |
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atomic_wfc.f90
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Part of the variables for ultrasoft pseudopotentials have been moved to a
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2004-05-26 11:04:07 +00:00 |
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bachel.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 |
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becmod.f90
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becp = <beta|psi> allocated only when needed (except in phonon where it is
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2004-05-11 21:08:21 +00:00 |
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bfgs.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 |
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bp_bess.f
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*** empty log message ***
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2003-06-11 20:07:53 +00:00 |
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bp_c_phase.f90
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Part of the variables for ultrasoft pseudopotentials have been moved to a
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2004-05-26 11:04:07 +00:00 |
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bp_calc_btq.f90
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Part of the variables for ultrasoft pseudopotentials have been moved to a
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2004-05-26 11:04:07 +00:00 |
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bp_dbess.f
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*** empty log message ***
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2003-06-11 20:07:53 +00:00 |
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bp_qvan3.f90
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Part of the variables for ultrasoft pseudopotentials have been moved to a
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2004-05-26 11:04:07 +00:00 |
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bp_radin.f
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*** empty log message ***
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2003-06-11 20:07:53 +00:00 |
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bp_strings.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 |
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bp_ylm_q.f
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out-of-bound error in Berry Phase calculation
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2004-01-14 20:14:07 +00:00 |
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bp_zgedi.f
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Check on undefined variables, out-of-bound arrays
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2004-01-06 10:53:30 +00:00 |
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bp_zgefa.f
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Check on undefined variables, out-of-bound arrays
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2004-01-06 10:53:30 +00:00 |
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c_bands.f90
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becp = <beta|psi> allocated only when needed (except in phonon where it is
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2004-05-11 21:08:21 +00:00 |
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c_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 |
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ccalbec.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 |
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ccgdiagg.f90
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Added missing use statements when compiled with -DDEBUG
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2004-05-27 18:26:16 +00:00 |
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cdiagh.f90
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The array of communicators was non necessary (thanks to SdG): removed everywhere.
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2004-03-24 16:30:44 +00:00 |
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cdiaghg.f90
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- General cleanup.
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2004-03-29 08:42:37 +00:00 |
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cegterg.f90
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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.
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2004-05-11 08:11:52 +00:00 |
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cft3.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 |
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cft3s.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 |
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cft_3.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 |
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cft_fftw.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 |
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cft_sgi.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 |
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cft_sp.f90
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- AIX changed in __AIX
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2003-02-23 11:34:24 +00:00 |
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cft_sun.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 |
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cft_t3e.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 |
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cfts_3.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 |
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cgramg1.f90
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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.
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2004-05-11 08:11:52 +00:00 |
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checkallsym.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 |
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checksym.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 |
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cinitcgg.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 |
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clean_pw.f90
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becp = <beta|psi> allocated only when needed (except in phonon where it is
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2004-05-11 21:08:21 +00:00 |
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close_files.f90
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openfil.f90: fixed a bug related to __NEW_PUNCH
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2004-03-31 17:06:39 +00:00 |
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compute_dip.f90
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24 May 2004 density/potential mixing procedure in presence of an electric
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2004-05-24 16:00:40 +00:00 |
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compute_scf.f90
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Several minor bugs in the NEB machinery (mainly related to the restart procedure) have been fixed: this required a partial reorganization of the restart-file (prefix.neb) that is no longer compatible with the previous one. Now the restart mechanism is much more robust.
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2004-05-17 11:41:42 +00:00 |
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constraints_module.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 |
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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 |
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cryst_to_car.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 |
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cubicsym.f90
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added support for g95
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2004-05-06 13:06:16 +00:00 |
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d_matrix.f90
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First steps in USPP merge between CP and PW:
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2004-04-13 21:49:51 +00:00 |
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data_structure.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 |
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davcio.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 |
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delta_e.f90
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Extensive module cleanup: DP moved from wrong place (parameters) to the
|
2004-01-23 15:08:03 +00:00 |
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deriv_drhoc.f90
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Extensive module cleanup: DP moved from wrong place (parameters) to the
|
2004-01-23 15:08:03 +00:00 |
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diis_module.f90
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workarounds for ifort and g95 compiler bugs [Gerardo]
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2004-05-13 13:13:50 +00:00 |
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diropn.f90
|
Extensive module cleanup: DP moved from wrong place (parameters) to the
|
2004-01-23 15:08:03 +00:00 |
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divide.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 |
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divide_et_impera.f90
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1) An experimental parallelization of NEB images has been implemented.
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2004-03-24 09:36:50 +00:00 |
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dndepsilon.f90
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Part of the variables for ultrasoft pseudopotentials have been moved to a
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2004-05-26 11:04:07 +00:00 |
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dndtau.f90
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Part of the variables for ultrasoft pseudopotentials have been moved to a
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2004-05-26 11:04:07 +00:00 |
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dprojdepsilon.f90
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Part of the variables for ultrasoft pseudopotentials have been moved to a
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2004-05-26 11:04:07 +00:00 |
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dprojdtau.f90
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Part of the variables for ultrasoft pseudopotentials have been moved to a
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2004-05-26 11:04:07 +00:00 |
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dqvan2.f90
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Part of the variables for ultrasoft pseudopotentials have been moved to a
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2004-05-26 11:04:07 +00:00 |
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drhoc.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 |
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dvloc_of_g.f90
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Pseudopotential cleanup: vnl => vloc_at
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2004-04-26 07:25:01 +00:00 |
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dynamics.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 |
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efermig.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 |
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efermit.f90
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Extensive module cleanup: DP moved from wrong place (parameters) to the
|
2004-01-23 15:08:03 +00:00 |
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electrons.f90
|
24 May 2004 density/potential mixing procedure in presence of an electric
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2004-05-24 16:00:40 +00:00 |
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eqvect.f90
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*** empty log message ***
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2004-03-15 07:59:07 +00:00 |
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error_handler.f90
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module allocate, calls to mallocate, mfree removed
|
2003-02-07 16:04:36 +00:00 |
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estimate.f90
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Extensive module cleanup: DP moved from wrong place (parameters) to the
|
2004-01-23 15:08:03 +00:00 |
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ewald.f90
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Extensive module cleanup: DP moved from wrong place (parameters) to the
|
2004-01-23 15:08:03 +00:00 |
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ewald_dipole.f90
|
References to brilz replaced everywhere by cell_base.
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2004-04-02 10:30:15 +00:00 |
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fftw.f90
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module allocate, calls to mallocate, mfree removed
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2003-02-07 16:04:36 +00:00 |
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force_cc.f90
|
More non-collinear cleanup
|
2004-05-09 20:20:00 +00:00 |
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force_corr.f90
|
More non-collinear cleanup
|
2004-05-09 20:20:00 +00:00 |
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force_ew.f90
|
Extensive module cleanup: DP moved from wrong place (parameters) to the
|
2004-01-23 15:08:03 +00:00 |
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force_hub.f90
|
2 Apr 2004 A new (experimental) feature is added to LDA+U method.
|
2004-04-02 16:05:17 +00:00 |
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force_lc.f90
|
Extensive module cleanup: DP moved from wrong place (parameters) to the
|
2004-01-23 15:08:03 +00:00 |
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force_us.f90
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becp = <beta|psi> allocated only when needed (except in phonon where it is
|
2004-05-11 21:08:21 +00:00 |
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forces.f90
|
Cleanup: zv moved to module "basis"
|
2004-04-21 17:14:38 +00:00 |
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functionals.f90
|
Updated functionals and installation mechanisms, ready for addition
|
2004-05-14 12:55:23 +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
|
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 |
|
gen_at_dj.f90
|
Part of the variables for ultrasoft pseudopotentials have been moved to a
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2004-05-26 11:04:07 +00:00 |
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gen_at_dy.f90
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Part of the variables for ultrasoft pseudopotentials have been moved to a
|
2004-05-26 11:04:07 +00:00 |
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gen_us_dj.f90
|
Part of the variables for ultrasoft pseudopotentials have been moved to a
|
2004-05-26 11:04:07 +00:00 |
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gen_us_dy.f90
|
Part of the variables for ultrasoft pseudopotentials have been moved to a
|
2004-05-26 11:04:07 +00:00 |
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ggen.f90
|
References to brilz replaced everywhere by cell_base.
|
2004-04-02 10:30:15 +00:00 |
|
gk_sort.f90
|
Extensive module cleanup: DP moved from wrong place (parameters) to the
|
2004-01-23 15:08:03 +00:00 |
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gradcorr.f90
|
Added a cut-off on zeta ( ( -1.0 - 1.D-6 ) < zeta < ( 1.0 - 1.D-6 ) ) to prevent the divergences of the correlation part of the PBE potential.
|
2004-05-10 16:13:13 +00:00 |
|
gweights.f90
|
The array of communicators was non necessary (thanks to SdG): removed everywhere.
|
2004-03-24 16:30:44 +00:00 |
|
h_1psi.f90
|
Extensive module cleanup: DP moved from wrong place (parameters) to the
|
2004-01-23 15:08:03 +00:00 |
|
h_psi.f90
|
Workaround in PW/h_psi.f90 for ifc v.8 (works, only pwcond doesn't)
|
2004-01-28 18:14:17 +00:00 |
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hexsym.f90
|
added support for g95
|
2004-05-06 13:06:16 +00:00 |
|
hinit0.f90
|
Pseudopotential cleanup: vnl => vloc_at
|
2004-04-26 07:25:01 +00:00 |
|
hinit1.f90
|
References to brilz replaced everywhere by cell_base.
|
2004-04-02 10:30:15 +00:00 |
|
init_at_1.f90
|
Part of the variables for ultrasoft pseudopotentials have been moved to a
|
2004-05-26 11:04:07 +00:00 |
|
init_ns.f90
|
Extensive module cleanup: DP moved from wrong place (parameters) to the
|
2004-01-23 15:08:03 +00:00 |
|
init_paw_1.f90
|
ndm, mmaxx => ndmx ; 0:ndm => ndmx (starting from 0 no longer needed)
|
2004-04-23 17:10:44 +00:00 |
|
init_paw_2.f90
|
added support for g95
|
2004-05-06 13:06:16 +00:00 |
|
init_pool.f90
|
The array of communicators was non necessary (thanks to SdG): removed everywhere.
|
2004-03-24 16:30:44 +00:00 |
|
init_run.f90
|
General cleanup of the parallelization routines of PWscf: they have all been moved in the para.f90 file.
|
2004-03-15 09:43:02 +00:00 |
|
init_us_1.f90
|
Part of the variables for ultrasoft pseudopotentials have been moved to a
|
2004-05-26 11:04:07 +00:00 |
|
init_us_2.f90
|
Part of the variables for ultrasoft pseudopotentials have been moved to a
|
2004-05-26 11:04:07 +00:00 |
|
init_vloc.f90
|
Part of the variables for ultrasoft pseudopotentials have been moved to a
|
2004-05-26 11:04:07 +00:00 |
|
input.f90
|
iargc explicitely declared
|
2004-05-28 10:29:52 +00:00 |
|
interpolate.f90
|
More postprocessing is working at Gamma point.
|
2004-03-12 18:38:54 +00:00 |
|
io_pot.f90
|
The array of communicators was non necessary (thanks to SdG): removed everywhere.
|
2004-03-24 16:30:44 +00:00 |
|
ions.f90
|
More module cleanup : pwcom no longer called in PW/
|
2004-01-24 15:43:09 +00:00 |
|
irrek.f90
|
Merged noncolinear and colinear symmetries (routines sgama, irrek).
|
2004-05-21 16:19:20 +00:00 |
|
iweights.f90
|
Bug fix: non-collinear code was not working with insulators and nbnd > nelec/2.
|
2004-04-19 08:13:28 +00:00 |
|
kpoint_grid.f90
|
Merged noncolinear and colinear symmetries (routines sgama, irrek).
|
2004-05-21 16:19:20 +00:00 |
|
lchk_tauxk.f90
|
Cleanup: integer conversion to real performed with "dble" everywhere
|
2004-04-03 13:24:17 +00:00 |
|
linmin.f90
|
Extensive module cleanup: DP moved from wrong place (parameters) to the
|
2004-01-23 15:08:03 +00:00 |
|
lsda_functionals.f90
|
Updated functionals and installation mechanisms, ready for addition
|
2004-05-14 12:55:23 +00:00 |
|
make_pointlists.f90
|
Cleanup of PWNC.
|
2004-05-31 12:54:27 +00:00 |
|
memory.f90
|
Part of the variables for ultrasoft pseudopotentials have been moved to a
|
2004-05-26 11:04:07 +00:00 |
|
mix_pot.f90
|
Extensive module cleanup: DP moved from wrong place (parameters) to the
|
2004-01-23 15:08:03 +00:00 |
|
mix_rho.f90
|
Fixed a severe bug in the mixing of spin polarized systems with the local-TF screening (highlighted by SdG). The bug is also present in the web version.
|
2004-05-13 09:41:53 +00:00 |
|
mode_group.f90
|
Extensive module cleanup: DP moved from wrong place (parameters) to the
|
2004-01-23 15:08:03 +00:00 |
|
move_ions.f90
|
Ambiguous definition of bfgs removed
|
2004-05-25 06:56:51 +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 |
|
neb_routines.f90
|
- Almost all neb routines moved to Modules
|
2004-03-15 00:08:26 +00:00 |
|
new_ns.f90
|
Part of the variables for ultrasoft pseudopotentials have been moved to a
|
2004-05-26 11:04:07 +00:00 |
|
newd.f90
|
Part of the variables for ultrasoft pseudopotentials have been moved to a
|
2004-05-26 11:04:07 +00:00 |
|
noncol.f90
|
Merged noncolinear and colinear symmetries (routines sgama, irrek).
|
2004-05-21 16:19:20 +00:00 |
|
ns_adj.f90
|
14 feb 2004 LDA+U: variable starting_ns_eigenvalue has been added in
|
2004-02-14 08:39:34 +00:00 |
|
openfil.f90
|
Cleanup.
|
2004-05-17 06:28:37 +00:00 |
|
ortho.f90
|
becp = <beta|psi> allocated only when needed (except in phonon where it is
|
2004-05-11 21:08:21 +00:00 |
|
orthoatwfc.f90
|
becp = <beta|psi> allocated only when needed (except in phonon where it is
|
2004-05-11 21:08:21 +00:00 |
|
output_tau.f90
|
A new check has been added in move_ions in the case of BFGS+LSDA: if when the convergence is achieved the absolute magnetization (computed in electrons and now saved in the module lsda_mod) is less than 1.D-8 a new scf cycle is performed starting from atomic potential and wcfs and the BFGS convergence is checked again. To be tested.
|
2004-05-21 11:15:39 +00:00 |
|
para.f90
|
Yet another bug in para.f90
|
2004-03-24 17:46:48 +00:00 |
|
paw.f90
|
ndm, mmaxx => ndmx ; 0:ndm => ndmx (starting from 0 no longer needed)
|
2004-04-23 17:10:44 +00:00 |
|
potinit.f90
|
24 May 2004 density/potential mixing procedure in presence of an electric
|
2004-05-24 16:00:40 +00:00 |
|
print_clock_pw.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 |
|
psymrho.f90
|
Extensive module cleanup: DP moved from wrong place (parameters) to the
|
2004-01-23 15:08:03 +00:00 |
|
punch.f90
|
the new punch routine, which writes on the .save file (instead of .pun),
|
2004-05-07 17:21:24 +00:00 |
|
pw_gemm.f90
|
Extensive module cleanup: DP moved from wrong place (parameters) to the
|
2004-01-23 15:08:03 +00:00 |
|
pwcom.f90
|
Part of the variables for ultrasoft pseudopotentials have been moved to a
|
2004-05-26 11:04:07 +00:00 |
|
pwscf.f90
|
A new check has been added in move_ions in the case of BFGS+LSDA: if when the convergence is achieved the absolute magnetization (computed in electrons and now saved in the module lsda_mod) is less than 1.D-8 a new scf cycle is performed starting from atomic potential and wcfs and the BFGS convergence is checked again. To be tested.
|
2004-05-21 11:15:39 +00:00 |
|
qvan2.f90
|
Part of the variables for ultrasoft pseudopotentials have been moved to a
|
2004-05-26 11:04:07 +00:00 |
|
rbecmod.f90
|
becp = <beta|psi> allocated only when needed (except in phonon where it is
|
2004-05-11 21:08:21 +00:00 |
|
rdiaghg.f90
|
The array of communicators was non necessary (thanks to SdG): removed everywhere.
|
2004-03-24 16:30:44 +00:00 |
|
read_conf_from_file.f90
|
References to brilz replaced everywhere by cell_base.
|
2004-04-02 10:30:15 +00:00 |
|
read_file.f90
|
becp = <beta|psi> allocated only when needed (except in phonon where it is
|
2004-05-11 21:08:21 +00:00 |
|
read_ncpp.f90
|
Part of the variables for ultrasoft pseudopotentials have been moved to a
|
2004-05-26 11:04:07 +00:00 |
|
read_pseudo.f90
|
more pseudopotential cleanup
|
2004-04-27 13:44:55 +00:00 |
|
readin.f90
|
Part of the variables for ultrasoft pseudopotentials have been moved to a
|
2004-05-26 11:04:07 +00:00 |
|
readnewvan.f90
|
Part of the variables for ultrasoft pseudopotentials have been moved to a
|
2004-05-26 11:04:07 +00:00 |
|
readvan.f90
|
Part of the variables for ultrasoft pseudopotentials have been moved to a
|
2004-05-26 11:04:07 +00:00 |
|
regterg.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 |
|
remove_atomic_rho.f90
|
Extensive module cleanup: DP moved from wrong place (parameters) to the
|
2004-01-23 15:08:03 +00:00 |
|
reset_k_points.f90
|
PW, Gamma and NEB are now unified.
|
2003-12-10 14:57:07 +00:00 |
|
restart.f90
|
Part of the variables for ultrasoft pseudopotentials have been moved to a
|
2004-05-26 11:04:07 +00:00 |
|
restart_from_file.f90
|
the new punch routine, which writes on the .save file (instead of .pun),
|
2004-05-07 17:21:24 +00:00 |
|
restart_in_electrons.f90
|
Extensive module cleanup: DP moved from wrong place (parameters) to the
|
2004-01-23 15:08:03 +00:00 |
|
restart_in_ions.f90
|
24 May 2004 density/potential mixing procedure in presence of an electric
|
2004-05-24 16:00:40 +00:00 |
|
rgen.f90
|
Extensive module cleanup: DP moved from wrong place (parameters) to the
|
2004-01-23 15:08:03 +00:00 |
|
rho2zeta.f90
|
Extensive module cleanup: DP moved from wrong place (parameters) to the
|
2004-01-23 15:08:03 +00:00 |
|
rotate_wfc.f90
|
Cleanup. Only one auxiliary vector is used (instead of both hpsi and spsi).
|
2004-02-10 08:43:32 +00:00 |
|
rotate_wfc_gamma.f90
|
Cleanup. Only one auxiliary vector is used (instead of both hpsi and spsi).
|
2004-02-10 08:43:32 +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
|
Extensive module cleanup: DP moved from wrong place (parameters) to the
|
2004-01-23 15:08:03 +00:00 |
|
s_axis_to_ca.f90
|
Cleanup: integer conversion to real performed with "dble" everywhere
|
2004-04-03 13:24:17 +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
|
Part of the variables for ultrasoft pseudopotentials have been moved to a
|
2004-05-26 11:04:07 +00:00 |
|
save_in_cbands.f90
|
Extensive module cleanup: DP moved from wrong place (parameters) to the
|
2004-01-23 15:08:03 +00:00 |
|
save_in_electrons.f90
|
Extensive module cleanup: DP moved from wrong place (parameters) to the
|
2004-01-23 15:08:03 +00:00 |
|
save_in_ions.f90
|
Extensive module cleanup: DP moved from wrong place (parameters) to the
|
2004-01-23 15:08:03 +00:00 |
|
scala_cdiag.f90
|
Extensive module cleanup: DP moved from wrong place (parameters) to the
|
2004-01-23 15:08:03 +00:00 |
|
scala_cdiaghg.f90
|
Extensive module cleanup: DP moved from wrong place (parameters) to the
|
2004-01-23 15:08:03 +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
|
Part of the variables for ultrasoft pseudopotentials have been moved to a
|
2004-05-26 11:04:07 +00:00 |
|
scopy_t3e.f90
|
Extensive module cleanup: DP moved from wrong place (parameters) to the
|
2004-01-23 15:08:03 +00:00 |
|
seqopn.f90
|
Extensive module cleanup: DP moved from wrong place (parameters) to the
|
2004-01-23 15:08:03 +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
|
minor changes in LDA+U and formatting
|
2003-02-25 13:43:33 +00:00 |
|
set_kplusb.f90
|
Changes in pw to calculate the Raman tensor via the 2n+1 theorem.
|
2004-05-25 14:22:43 +00:00 |
|
set_kplusq.f90
|
Extensive module cleanup: DP moved from wrong place (parameters) to the
|
2004-01-23 15:08:03 +00:00 |
|
set_kup_and_kdw.f90
|
Merged noncolinear and colinear symmetries (routines sgama, irrek).
|
2004-05-21 16:19:20 +00:00 |
|
set_rhoc.f90
|
more pseudopotential cleanup
|
2004-04-27 13:44:55 +00:00 |
|
set_vrs.f90
|
more noncolinear merge
|
2004-05-13 20:50:14 +00:00 |
|
setlocal.f90
|
24 May 2004 density/potential mixing procedure in presence of an electric
|
2004-05-24 16:00:40 +00:00 |
|
setqf.f90
|
Extensive module cleanup: DP moved from wrong place (parameters) to the
|
2004-01-23 15:08:03 +00:00 |
|
setup.f90
|
Part of the variables for ultrasoft pseudopotentials have been moved to a
|
2004-05-26 11:04:07 +00:00 |
|
setupkpt.f90
|
Extensive module cleanup: DP moved from wrong place (parameters) to the
|
2004-01-23 15:08:03 +00:00 |
|
sgam_at.f90
|
Extensive module cleanup: DP moved from wrong place (parameters) to the
|
2004-01-23 15:08:03 +00:00 |
|
sgam_at_mag.f90
|
Merged noncolinear and colinear symmetries (routines sgama, irrek).
|
2004-05-21 16:19:20 +00:00 |
|
sgam_ph.f90
|
Extensive module cleanup: DP moved from wrong place (parameters) to the
|
2004-01-23 15:08:03 +00:00 |
|
sgama.f90
|
minus_q = .false. in non collinear calculation case and other small
|
2004-05-27 14:36:04 +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
|
Cleanup: integer conversion to real performed with "dble" everywhere
|
2004-04-03 13:24:17 +00:00 |
|
sph_ind.f90
|
Added licence to the new routines and other small changes.
|
2004-05-03 08:31:38 +00:00 |
|
spinor.f90
|
Added licence to the new routines and other small changes.
|
2004-05-03 08:31:38 +00:00 |
|
startup.f90
|
iargc explicitely declared
|
2004-05-28 10:29:52 +00:00 |
|
stop_pw.f90
|
the new punch routine, which writes on the .save file (instead of .pun),
|
2004-05-07 17:21:24 +00:00 |
|
stres_cc.f90
|
more pseudopotential cleanup
|
2004-04-27 13:44:55 +00:00 |
|
stres_ewa.f90
|
Extensive module cleanup: DP moved from wrong place (parameters) to the
|
2004-01-23 15:08:03 +00:00 |
|
stres_gradcorr.f90
|
Cleanup: integer conversion to real performed with "dble" everywhere
|
2004-04-03 13:24:17 +00:00 |
|
stres_har.f90
|
References to brilz replaced everywhere by cell_base.
|
2004-04-02 10:30:15 +00:00 |
|
stres_hub.f90
|
2 Apr 2004 A new (experimental) feature is added to LDA+U method.
|
2004-04-02 16:05:17 +00:00 |
|
stres_knl.f90
|
References to brilz replaced everywhere by cell_base.
|
2004-04-02 10:30:15 +00:00 |
|
stres_loc.f90
|
Part of the variables for ultrasoft pseudopotentials have been moved to a
|
2004-05-26 11:04:07 +00:00 |
|
stres_us.f90
|
Part of the variables for ultrasoft pseudopotentials have been moved to a
|
2004-05-26 11:04:07 +00:00 |
|
stress.f90
|
Cleanup of duplicated or unimplemented routines in PWNC/
|
2004-05-09 17:05:02 +00:00 |
|
struct_fact.f90
|
Extensive module cleanup: DP moved from wrong place (parameters) to the
|
2004-01-23 15:08:03 +00:00 |
|
sum_band.f90
|
Part of the variables for ultrasoft pseudopotentials have been moved to a
|
2004-05-26 11:04:07 +00:00 |
|
sumkg.f90
|
Extensive module cleanup: DP moved from wrong place (parameters) to the
|
2004-01-23 15:08:03 +00:00 |
|
sumkt.f90
|
Extensive module cleanup: DP moved from wrong place (parameters) to the
|
2004-01-23 15:08:03 +00:00 |
|
summary.f90
|
Part of the variables for ultrasoft pseudopotentials have been moved to a
|
2004-05-26 11:04:07 +00:00 |
|
swap.f90
|
Extensive module cleanup: DP moved from wrong place (parameters) to the
|
2004-01-23 15:08:03 +00:00 |
|
symrho.f90
|
Extensive module cleanup: DP moved from wrong place (parameters) to the
|
2004-01-23 15:08:03 +00:00 |
|
symtns.f90
|
Extensive module cleanup: DP moved from wrong place (parameters) to the
|
2004-01-23 15:08:03 +00:00 |
|
symvect.f90
|
Extensive module cleanup: DP moved from wrong place (parameters) to the
|
2004-01-23 15:08:03 +00:00 |
|
symz.f90
|
Cleanup: integer conversion to real performed with "dble" everywhere
|
2004-04-03 13:24:17 +00:00 |
|
tabd.f90
|
Part of the variables for ultrasoft pseudopotentials have been moved to a
|
2004-05-26 11:04:07 +00:00 |
|
trntns.f90
|
Extensive module cleanup: DP moved from wrong place (parameters) to the
|
2004-01-23 15:08:03 +00:00 |
|
trnvecc.f90
|
Extensive module cleanup: DP moved from wrong place (parameters) to the
|
2004-01-23 15:08:03 +00:00 |
|
trnvect.f90
|
Extensive module cleanup: DP moved from wrong place (parameters) to the
|
2004-01-23 15:08:03 +00:00 |
|
tweights.f90
|
Extensive module cleanup: DP moved from wrong place (parameters) to the
|
2004-01-23 15:08:03 +00:00 |
|
update_pot.f90
|
24 May 2004 density/potential mixing procedure in presence of an electric
|
2004-05-24 16:00:40 +00:00 |
|
updathes.f90
|
Extensive module cleanup: DP moved from wrong place (parameters) to the
|
2004-01-23 15:08:03 +00:00 |
|
upf_to_internal.f90
|
Part of the variables for ultrasoft pseudopotentials have been moved to a
|
2004-05-26 11:04:07 +00:00 |
|
usnldiag.f90
|
Extensive module cleanup: DP moved from wrong place (parameters) to the
|
2004-01-23 15:08:03 +00:00 |
|
v_of_rho.f90
|
24 May 2004 density/potential mixing procedure in presence of an electric
|
2004-05-24 16:00:40 +00:00 |
|
vcsmd.f90
|
References to brilz replaced everywhere by cell_base.
|
2004-04-02 10:30:15 +00:00 |
|
vcsubs.f90
|
small fix on some formats (1x in place of x) [Gerardo]
|
2004-05-06 11:00:16 +00:00 |
|
vhpsi.f90
|
Part of the variables for ultrasoft pseudopotentials have been moved to a
|
2004-05-26 11:04:07 +00:00 |
|
vloc_of_g.f90
|
Pseudopotential cleanup: vnl => vloc_at
|
2004-04-26 07:25:01 +00:00 |
|
vloc_psi.f90
|
Extensive module cleanup: DP moved from wrong place (parameters) to the
|
2004-01-23 15:08:03 +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
|
becp = <beta|psi> allocated only when needed (except in phonon where it is
|
2004-05-11 21:08:21 +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
|
small fix on some formats (1x in place of x) [Gerardo]
|
2004-05-06 11:00:16 +00:00 |
|
wsweight.f90
|
Cleanup: integer conversion to real performed with "dble" everywhere
|
2004-04-03 13:24:17 +00:00 |
489795748e