| .. |
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Makefile
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ions_base splitted in three different files: ions_base.f90 (still in Modules), ions_positions.f90 and ions_nose (in CPV).
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2005-05-16 15:56:07 +00:00 |
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adjef.f90
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end subroutine --> end subroutine name [Gerardo]
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2005-05-18 08:49:38 +00:00 |
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atoms_type.f90
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end module --> end module name [Gerardo]
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2005-05-18 14:24:56 +00:00 |
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band_type.f90
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header containing the GPL license added where missing and made omogeneous.
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2005-05-16 19:19:04 +00:00 |
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berryion.f90
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header containing the GPL license added where missing and made omogeneous.
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2005-05-16 19:19:04 +00:00 |
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bessel.f90
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- pseudopotential base modules uspp_param and uspp now used
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2005-05-18 21:01:05 +00:00 |
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bforceion.f90
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header containing the GPL license added where missing and made omogeneous.
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2005-05-16 19:19:04 +00:00 |
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blacs.f90
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end subroutine --> end subroutine name [Gerardo]
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2005-05-18 08:49:38 +00:00 |
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bmesh.f90
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header containing the GPL license added where missing and made omogeneous.
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2005-05-16 19:19:04 +00:00 |
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brillouin.f90
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end subroutine --> end subroutine name [Gerardo]
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2005-05-18 08:49:38 +00:00 |
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cg.f90
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parameters for conjugated gradient are correctly set
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2005-05-24 22:13:35 +00:00 |
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cg_sub.f90
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Debugged version of runcg_uspp. P.U.
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2005-05-25 14:48:17 +00:00 |
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cglib.f90
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header containing the GPL license added where missing and made omogeneous.
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2005-05-16 19:19:04 +00:00 |
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charge_types.f90
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end module --> end module name [Gerardo]
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2005-05-18 14:24:56 +00:00 |
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chargedensity.f90
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end subroutine --> end subroutine name [Gerardo]
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2005-05-18 08:49:38 +00:00 |
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chargemix.f90
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header containing the GPL license added where missing and made omogeneous.
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2005-05-16 19:19:04 +00:00 |
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chi2.f90
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header containing the GPL license added where missing and made omogeneous.
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2005-05-16 19:19:04 +00:00 |
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compute_scf.f90
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reference to input_parameters module replaced by reference to other modules
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2005-03-26 14:57:38 +00:00 |
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cp_emass.f90
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end subroutine --> end subroutine name [Gerardo]
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2005-05-18 08:49:38 +00:00 |
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cp_fpmd.f90
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- pseudopotential base modules uspp_param and uspp now used
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2005-05-18 21:01:05 +00:00 |
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cp_restart.f90
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end subroutine --> end subroutine name [Gerardo]
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2005-05-18 08:49:38 +00:00 |
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cp_version.f90
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header containing the GPL license added where missing and made omogeneous.
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2005-05-16 19:19:04 +00:00 |
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cplib.f90
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In subroutine dforce, fixed support for ensemble DFT
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2005-05-25 14:41:02 +00:00 |
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cpr.f90
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Now when tens==.true. it allocates also the C.G. arrays.
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2005-05-25 14:45:41 +00:00 |
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cpr_mod.f90
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end subroutine --> end subroutine name [Gerardo]
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2005-05-18 08:49:38 +00:00 |
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cprstart.f90
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end --> end program [Gerardo]
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2005-05-17 17:20:29 +00:00 |
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cprsub.f90
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- pseudopotential base modules uspp_param and uspp now used
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2005-05-18 21:01:05 +00:00 |
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cptypes.f90
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- pseudopotential base modules uspp_param and uspp now used
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2005-05-18 21:01:05 +00:00 |
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crayfft.f90
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header containing the GPL license added where missing and made omogeneous.
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2005-05-16 19:19:04 +00:00 |
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dealloc.f90
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- pseudopotential base modules uspp_param and uspp now used
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2005-05-18 21:01:05 +00:00 |
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dforceb.f90
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header containing the GPL license added where missing and made omogeneous.
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2005-05-16 19:19:04 +00:00 |
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diis.f90
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- pseudopotential base modules uspp_param and uspp now used
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2005-05-18 21:01:05 +00:00 |
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dipol_matrix.f90
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header containing the GPL license added where missing and made omogeneous.
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2005-05-16 19:19:04 +00:00 |
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efermi.f90
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end --> end function [Gerardo]
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2005-05-17 16:46:38 +00:00 |
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efield.f90
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end module --> end module name [Gerardo]
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2005-05-18 14:24:56 +00:00 |
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eigs0.f90
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header containing the GPL license added where missing and made omogeneous.
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2005-05-16 19:19:04 +00:00 |
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eigsp.f90
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header containing the GPL license added where missing and made omogeneous.
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2005-05-16 19:19:04 +00:00 |
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electrons.f90
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- pseudopotential base modules uspp_param and uspp now used
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2005-05-18 21:01:05 +00:00 |
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emptystates.f90
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- pseudopotential base modules uspp_param and uspp now used
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2005-05-18 21:01:05 +00:00 |
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ensemble_dft.f90
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Change in allocate_enseble_dft nat to natx. P.U.
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2005-05-25 14:46:50 +00:00 |
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enthropy.f90
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header containing the GPL license added where missing and made omogeneous.
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2005-05-16 19:19:04 +00:00 |
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environment.f90
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end subroutine --> end subroutine name [Gerardo]
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2005-05-18 08:49:38 +00:00 |
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errore.f90
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end subroutine --> end subroutine name [Gerardo]
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2005-05-18 08:49:38 +00:00 |
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exch_corr.f90
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- pseudopotential base modules uspp_param and uspp now used
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2005-05-18 21:01:05 +00:00 |
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fft.f90
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header containing the GPL license added where missing and made omogeneous.
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2005-05-16 19:19:04 +00:00 |
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fftdrv.f90
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end module --> end module name [Gerardo]
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2005-05-18 14:24:56 +00:00 |
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fields_type.f90
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header containing the GPL license added where missing and made omogeneous.
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2005-05-16 19:19:04 +00:00 |
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fnl.f90
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end subroutine --> end subroutine name [Gerardo]
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2005-05-18 08:49:38 +00:00 |
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forceconv.f90
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header containing the GPL license added where missing and made omogeneous.
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2005-05-16 19:19:04 +00:00 |
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forces.f90
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- pseudopotential base modules uspp_param and uspp now used
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2005-05-18 21:01:05 +00:00 |
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fpmdpp.f90
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header containing the GPL license added where missing and made omogeneous.
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2005-05-16 19:19:04 +00:00 |
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fromscra.f90
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end subroutine --> end subroutine name [Gerardo]
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2005-05-18 08:49:38 +00:00 |
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geninv.f90
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header containing the GPL license added where missing and made omogeneous.
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2005-05-16 19:19:04 +00:00 |
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greenf.f90
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header containing the GPL license added where missing and made omogeneous.
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2005-05-16 19:19:04 +00:00 |
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grid.f90
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end subroutine --> end subroutine name [Gerardo]
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2005-05-18 08:49:38 +00:00 |
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gsmesh.f90
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end subroutine --> end subroutine name [Gerardo]
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2005-05-18 08:49:38 +00:00 |
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gtable.f90
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header containing the GPL license added where missing and made omogeneous.
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2005-05-16 19:19:04 +00:00 |
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guess.f90
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end subroutine --> end subroutine name [Gerardo]
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2005-05-18 08:49:38 +00:00 |
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indices.f90
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header containing the GPL license added where missing and made omogeneous.
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2005-05-16 19:19:04 +00:00 |
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init.f90
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- pseudopotential base modules uspp_param and uspp now used
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2005-05-18 21:01:05 +00:00 |
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input.f90
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- pseudopotential base modules uspp_param and uspp now used
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2005-05-18 21:01:05 +00:00 |
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interfaces.f90
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header containing the GPL license added where missing and made omogeneous.
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2005-05-16 19:19:04 +00:00 |
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interfaces_main.f90
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header containing the GPL license added where missing and made omogeneous.
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2005-05-16 19:19:04 +00:00 |
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ions.f90
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more end subroutine --> end subroutine name [Gerardo]
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2005-05-18 09:10:54 +00:00 |
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ions_nose.f90
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more end subroutine --> end subroutine name [Gerardo]
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2005-05-18 09:10:54 +00:00 |
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ions_positions.f90
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Fixed some bugs in the implementation of velocities from input.
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2005-05-16 19:00:07 +00:00 |
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ksstates.f90
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end module --> end module name [Gerardo]
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2005-05-18 14:24:56 +00:00 |
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macdep.f90
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more end subroutine --> end subroutine name [Gerardo]
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2005-05-18 09:10:54 +00:00 |
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main.f90
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- pseudopotential base modules uspp_param and uspp now used
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2005-05-18 21:01:05 +00:00 |
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main_loops.f90
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more end subroutine --> end subroutine name [Gerardo]
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2005-05-18 09:10:54 +00:00 |
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mainvar.f90
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header containing the GPL license added where missing and made omogeneous.
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2005-05-16 19:19:04 +00:00 |
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miller.f90
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end --> end function [Gerardo]
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2005-05-17 16:46:38 +00:00 |
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modules.f90
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- pseudopotential base modules uspp_param and uspp now used
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2005-05-18 21:01:05 +00:00 |
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move_electrons.f90
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header containing the GPL license added where missing and made omogeneous.
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2005-05-16 19:19:04 +00:00 |
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nl.f90
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- pseudopotential base modules uspp_param and uspp now used
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2005-05-18 21:01:05 +00:00 |
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nl_base.f90
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- fix for fpmd2upf.f90, it did not compile
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2005-05-19 11:09:42 +00:00 |
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nlcc.f90
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header containing the GPL license added where missing and made omogeneous.
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2005-05-16 19:19:04 +00:00 |
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optical.f90
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- pseudopotential base modules uspp_param and uspp now used
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2005-05-18 21:01:05 +00:00 |
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ortho.f90
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more end subroutine --> end subroutine name [Gerardo]
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2005-05-18 09:10:54 +00:00 |
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ortho_base.f90
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more end subroutine --> end subroutine name [Gerardo]
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2005-05-18 09:10:54 +00:00 |
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para.f90
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header containing the GPL license added where missing and made omogeneous.
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2005-05-16 19:19:04 +00:00 |
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path_routines.f90
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- more cpv/fpmd merging
|
2005-03-02 10:03:55 +00:00 |
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periodic.f90
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header containing the GPL license added where missing and made omogeneous.
|
2005-05-16 19:19:04 +00:00 |
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phasefactor.f90
|
header containing the GPL license added where missing and made omogeneous.
|
2005-05-16 19:19:04 +00:00 |
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polarization.f90
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header containing the GPL license added where missing and made omogeneous.
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2005-05-16 19:19:04 +00:00 |
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potentials.f90
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- pseudopotential base modules uspp_param and uspp now used
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2005-05-18 21:01:05 +00:00 |
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print_out.f90
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more end subroutine --> end subroutine name [Gerardo]
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2005-05-18 09:10:54 +00:00 |
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problem_size.f90
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- pseudopotential base modules uspp_param and uspp now used
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2005-05-18 21:01:05 +00:00 |
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pseudo_base.f90
|
- pseudopotential base modules uspp_param and uspp now used
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2005-05-18 21:01:05 +00:00 |
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pseudopot.f90
|
- fpmd2upf made more user friendly
|
2005-05-27 13:49:19 +00:00 |
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pseudotab_base.f90
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- pseudopotential base modules uspp_param and uspp now used
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2005-05-18 21:01:05 +00:00 |
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qmatrixd.f90
|
header containing the GPL license added where missing and made omogeneous.
|
2005-05-16 19:19:04 +00:00 |
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qqberry.f90
|
header containing the GPL license added where missing and made omogeneous.
|
2005-05-16 19:19:04 +00:00 |
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read_pseudo.f90
|
- pseudopotential base modules uspp_param and uspp now used
|
2005-05-18 21:01:05 +00:00 |
|
redis.f90
|
header containing the GPL license added where missing and made omogeneous.
|
2005-05-16 19:19:04 +00:00 |
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restart.f90
|
more end subroutine --> end subroutine name [Gerardo]
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2005-05-18 09:10:54 +00:00 |
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restart_sub.f90
|
more end subroutine --> end subroutine name [Gerardo]
|
2005-05-18 09:10:54 +00:00 |
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rsmesh.f90
|
header containing the GPL license added where missing and made omogeneous.
|
2005-05-16 19:19:04 +00:00 |
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runcg.f90
|
end module --> end module name [Gerardo]
|
2005-05-18 14:24:56 +00:00 |
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runcg_ion.f90
|
end module --> end module name [Gerardo]
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2005-05-18 14:24:56 +00:00 |
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runcp.f90
|
end module --> end module name [Gerardo]
|
2005-05-18 14:24:56 +00:00 |
|
rundiis.f90
|
- pseudopotential base modules uspp_param and uspp now used
|
2005-05-18 21:01:05 +00:00 |
|
runsd.f90
|
end module --> end module name [Gerardo]
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2005-05-18 14:24:56 +00:00 |
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scalapack.f90
|
more end subroutine --> end subroutine name [Gerardo]
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2005-05-18 09:38:45 +00:00 |
|
smcp.f90
|
- pseudopotential base modules uspp_param and uspp now used
|
2005-05-18 21:01:05 +00:00 |
|
smd.f90
|
header containing the GPL license added where missing and made omogeneous.
|
2005-05-16 19:19:04 +00:00 |
|
smd_modules.f90
|
more end subroutine --> end subroutine name [Gerardo]
|
2005-05-18 09:38:45 +00:00 |
|
smlam.f90
|
header containing the GPL license added where missing and made omogeneous.
|
2005-05-16 19:19:04 +00:00 |
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spharmonic.f90
|
end module --> end module name [Gerardo]
|
2005-05-18 14:24:56 +00:00 |
|
spline.f90
|
more end subroutine --> end subroutine name [Gerardo]
|
2005-05-18 09:38:45 +00:00 |
|
start.f90
|
header containing the GPL license added where missing and made omogeneous.
|
2005-05-16 19:19:04 +00:00 |
|
stop_pw.f90
|
header containing the GPL license added where missing and made omogeneous.
|
2005-05-16 19:19:04 +00:00 |
|
stress.f90
|
- pseudopotential base modules uspp_param and uspp now used
|
2005-05-18 21:01:05 +00:00 |
|
turbo.f90
|
header containing the GPL license added where missing and made omogeneous.
|
2005-05-16 19:19:04 +00:00 |
|
util.f90
|
header containing the GPL license added where missing and made omogeneous.
|
2005-05-16 19:19:04 +00:00 |
|
vanderwaals.f90
|
header containing the GPL license added where missing and made omogeneous.
|
2005-05-16 19:19:04 +00:00 |
|
vofrho2.f90
|
- pseudopotential base modules uspp_param and uspp now used
|
2005-05-18 21:01:05 +00:00 |
|
wannier.f90
|
end module --> end module name [Gerardo]
|
2005-05-18 14:24:56 +00:00 |
|
wave.f90
|
end module --> end module name [Gerardo]
|
2005-05-18 14:24:56 +00:00 |
|
wave_types.f90
|
end module --> end module name [Gerardo]
|
2005-05-18 14:24:56 +00:00 |
|
waveinit.f90
|
header containing the GPL license added where missing and made omogeneous.
|
2005-05-16 19:19:04 +00:00 |
|
wf.f90
|
- pseudopotential base modules uspp_param and uspp now used
|
2005-05-18 21:01:05 +00:00 |
|
wrapper.f90
|
more end --> end subroutine [Gerardo]
|
2005-05-12 15:19:08 +00:00 |
856d5ced1f