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Makefile
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diropn moved from PW/ into module io_files (where it belongs). davcio also
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2010-06-13 11:29:12 +00:00 |
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atoms_type.f90
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- static arrays dimensioned with natx removed
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2006-03-24 18:51:06 +00:00 |
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berryion.f90
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Removal of f_efs.h, explicit typing of CMPLX, lowercase blas/lapack
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2009-08-03 07:29:20 +00:00 |
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bforceion.f90
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Removal of f_efs.h, explicit typing of CMPLX, lowercase blas/lapack
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2009-08-03 07:29:20 +00:00 |
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cg.f90
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wraper.f90 was actually already unused
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2009-04-05 08:47:35 +00:00 |
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cg_sub.f90
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Minimal CP changes: unused variables, insufficient format, added or displaced
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2010-07-08 14:19:52 +00:00 |
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cglib.f90
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Removal of f_efs.h, explicit typing of CMPLX, lowercase blas/lapack
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2009-08-03 07:29:20 +00:00 |
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chargedensity.f90
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Bug in read_rho for spin-polarized case - courtesy by Andrea Ferretti
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2009-12-09 16:53:08 +00:00 |
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compute_fes_grads.f90
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Metadynamics: first set of routines and variables removed
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2010-02-05 17:17:26 +00:00 |
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compute_scf.f90
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- more cleanups of old fpmd stuff
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2009-11-22 08:26:59 +00:00 |
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cp_autopilot.f90
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Bug fixes and output cleanup for cp.x autopilot
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2009-12-09 15:41:54 +00:00 |
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cp_emass.f90
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- some verbosity issues fixed
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2009-08-30 09:33:57 +00:00 |
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cp_fpmd.f90
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diropn moved from PW/ into module io_files (where it belongs). davcio also
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2010-06-13 11:29:12 +00:00 |
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cp_interfaces.f90
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- romoving old stuff
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2009-11-25 23:18:01 +00:00 |
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cp_restart.f90
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CP can now read files produced by PW also for spin-polarized cases.
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2010-06-18 08:33:16 +00:00 |
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cplib.f90
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- Module "ldau" already used in PW, renamed to ldau_cp
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2010-06-08 15:18:05 +00:00 |
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cplib_meta.f90
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variables ortho_para and use_task_group moved from control_flags to
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2009-11-09 16:07:19 +00:00 |
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cpr.f90
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- Bug fix for a subtle error.
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2010-06-20 13:00:32 +00:00 |
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cpr_mod.f90
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- change to avoid passing unallocated parameters (some compiler may complain)
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2009-11-12 17:51:19 +00:00 |
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cprstart.f90
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Program name changed from 'CP90' to 'CP' for consistency (and also to have
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2010-04-19 20:37:19 +00:00 |
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cprsub.f90
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Minimal CP changes: unused variables, insufficient format, added or displaced
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2010-07-08 14:19:52 +00:00 |
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dealloc.f90
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- Module "ldau" already used in PW, renamed to ldau_cp
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2010-06-08 15:18:05 +00:00 |
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dforceb.f90
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Another "quantum-espresso"
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2010-04-12 19:58:22 +00:00 |
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efermi.f90
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Removal of f_efs.h, explicit typing of CMPLX, lowercase blas/lapack
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2009-08-03 07:29:20 +00:00 |
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efield.f90
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*** empty log message ***
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2008-05-15 15:06:05 +00:00 |
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eigs0.f90
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Bug in read_rho for spin-polarized case - courtesy by Andrea Ferretti
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2009-12-09 16:53:08 +00:00 |
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electrons.f90
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- empty states minimization removed from CP,
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2009-11-21 17:14:58 +00:00 |
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ensemble_dft.f90
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Bug corrected for cg and ensemble dft calculations.
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2008-06-27 10:45:32 +00:00 |
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entropy.f90
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More patches from Axel:
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2006-12-14 08:53:47 +00:00 |
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exch_corr.f90
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- Bug fix for a subtle error.
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2010-06-20 13:00:32 +00:00 |
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fft.f90
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variables ortho_para and use_task_group moved from control_flags to
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2009-11-09 16:07:19 +00:00 |
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forces.f90
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- bug fix, wrong OpenMP parallelization of a loop
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2010-07-13 06:44:14 +00:00 |
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fpmdpp.f90
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programs started with mp_global_start should end with mp_global_end. Not a
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2010-02-25 20:03:07 +00:00 |
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fromscra.f90
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- romoving old stuff
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2009-11-25 23:18:01 +00:00 |
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gradrho.f90
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Some cleanup to simplify machine-parsing (N. Nemec)
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2010-03-31 10:04:40 +00:00 |
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gtable.f90
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Of course it was not going to work
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2010-02-16 17:36:20 +00:00 |
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init.f90
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- Module "ldau" already used in PW, renamed to ldau_cp
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2010-06-08 15:18:05 +00:00 |
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init_run.f90
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- Module "ldau" already used in PW, renamed to ldau_cp
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2010-06-08 15:18:05 +00:00 |
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inner_loop_cold.f90
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Internal name of variable outdir in CP is now tmp_dir like in PWscf.
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2009-11-11 19:10:53 +00:00 |
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input.f90
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- Module "ldau" already used in PW, renamed to ldau_cp
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2010-06-08 15:18:05 +00:00 |
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ions_positions.f90
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Funny error with debug flags: you cannot use the same variable twice as
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2010-04-07 16:45:01 +00:00 |
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ksstates.f90
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More minor I/O cleanup
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2010-06-11 14:43:50 +00:00 |
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main_loops.f90
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Metadynamics: first set of routines and variables removed
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2010-02-05 17:17:26 +00:00 |
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mainvar.f90
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It was not a bug, but there are still problems if ndiag /= nproc
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2010-07-16 15:35:17 +00:00 |
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make.depend
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More minor I/O cleanup
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2010-06-11 14:43:50 +00:00 |
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makov_payne.f90
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More occurrences of nonstandard forms for "Quantum ESPRESSO"
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2010-04-12 19:20:14 +00:00 |
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metaxc.f90
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elimination from CPV/metaxc.f90 of code non-specific parts that have been
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2007-02-14 08:51:32 +00:00 |
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modules.f90
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- Module "ldau" already used in PW, renamed to ldau_cp
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2010-06-08 15:18:05 +00:00 |
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move_electrons.f90
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variables ortho_para and use_task_group moved from control_flags to
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2009-11-09 16:07:19 +00:00 |
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nl_base.f90
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Minimal CP changes: unused variables, insufficient format, added or displaced
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2010-07-08 14:19:52 +00:00 |
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nlcc.f90
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- romoving old stuff
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2009-11-25 23:18:01 +00:00 |
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ortho.f90
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- more cleanups of old fpmd stuff
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2009-11-22 08:26:59 +00:00 |
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ortho_base.f90
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- better definition of northo/ndiag
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2010-05-02 12:04:02 +00:00 |
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path_routines.f90
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a new option "broyden2" is implemented for NEB optimization (templated
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2010-03-18 11:51:56 +00:00 |
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phasefactor.f90
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Removal of f_efs.h, explicit typing of CMPLX, lowercase blas/lapack
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2009-08-03 07:29:20 +00:00 |
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polarization.f90
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Removal of f_efs.h, explicit typing of CMPLX, lowercase blas/lapack
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2009-08-03 07:29:20 +00:00 |
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potentials.f90
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Funny error with debug flags: you cannot use the same variable twice as
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2010-04-07 16:45:01 +00:00 |
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pres_ai_mod.f90
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Variables read in module pres_ai_mod have been added to input_parameters:
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2006-12-12 15:35:11 +00:00 |
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print_out.f90
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Add Makov-Payne correction for isolated systems in CPV
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2010-04-09 02:35:25 +00:00 |
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problem_size.f90
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- empty states minimization removed from CP,
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2009-11-21 17:14:58 +00:00 |
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pseudo_base.f90
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- obsolete subroutines removed
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2009-09-08 15:58:48 +00:00 |
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pseudopot.f90
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- more cleanups of old fpmd stuff
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2009-11-22 08:26:59 +00:00 |
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pseudopot_sub.f90
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- more cleanups of old fpmd stuff
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2009-11-22 08:26:59 +00:00 |
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qmatrixd.f90
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- Explicit MPI_XXXX calls substituted by calls to "mp" wrappers.
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2009-01-12 17:25:16 +00:00 |
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qqberry.f90
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- pseudo_type/grid nullification still was giving problem (gfortran).
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2008-04-27 08:58:55 +00:00 |
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read_pseudo.f90
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Add backslash at the end of directory name pseudo_dir if missing
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2010-04-20 15:40:51 +00:00 |
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restart.f90
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- Module "ldau" already used in PW, renamed to ldau_cp
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2010-06-08 15:18:05 +00:00 |
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restart_sub.f90
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- more cleanups of old fpmd stuff
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2009-11-22 08:26:59 +00:00 |
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runcp.f90
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- Module "ldau" already used in PW, renamed to ldau_cp
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2010-06-08 15:18:05 +00:00 |
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spline.f90
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More patches from Axel:
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2006-12-14 08:53:47 +00:00 |
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stop_run.f90
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programs started with mp_global_start should end with mp_global_end. Not a
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2010-02-25 20:03:07 +00:00 |
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stress.f90
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- Bug fix for a subtle error.
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2010-06-20 13:00:32 +00:00 |
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vanderwaals.f90
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Funny error with debug flags: you cannot use the same variable twice as
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2010-04-07 16:45:01 +00:00 |
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vol_clu.f90
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Some cleanup to simplify machine-parsing (N. Nemec)
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2010-03-31 10:04:40 +00:00 |
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wannier.f90
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Yet another incorrect intent(out) that has unexpected consequences
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2010-04-08 11:08:20 +00:00 |
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wannier_base.f90
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Removal of f_efs.h, explicit typing of CMPLX, lowercase blas/lapack
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2009-08-03 07:29:20 +00:00 |
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wave.f90
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Removal of f_efs.h, explicit typing of CMPLX, lowercase blas/lapack
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2009-08-03 07:29:20 +00:00 |
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wave_types.f90
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Cleanup of fixed parameters - only a few remains in parameters.f90.
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2009-02-19 09:49:49 +00:00 |
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wf.f90
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Removal of f_efs.h, explicit typing of CMPLX, lowercase blas/lapack
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2009-08-03 07:29:20 +00:00 |
ea47a7aa4a