pseudo.F90

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!! Copyright (C) 2018 X. Andrade
!!
!! This program is free software; you can redistribute it and/or modify
!! it under the terms of the Lesser GNU General Public License as published by
!! the Free Software Foundation; either version 3, or (at your option)
!! any later version.
!!
!! This program is distributed in the hope that it will be useful,
!! but WITHOUT ANY WARRANTY; without even the implied warranty of
!! MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
!! GNU General Public License for more details.
!!
!! You should have received a copy of the GNU General Public License
!! along with this program; if not, write to the Free Software
!! Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA
!! 02110-1301, USA.
!!
 
#include "global.h"
 
module pseudo_oct_m
  use, intrinsic :: iso_fortran_env
 
  implicit none
 
  private
 
  public ::                              &
    pseudo_t,                            &
    pseudo_detect_format,                &
    pseudo_init,                         &
    pseudo_end,                          &
    pseudo_type,                         &
    pseudo_format,                       &
    pseudo_valence_charge,               &
    pseudo_mesh_spacing,                 &
    pseudo_mesh_size,                    &
    pseudo_mass,                         &
    pseudo_lmax,                         &
    pseudo_llocal,                       &
    pseudo_nchannels,                    &
    pseudo_nprojectors,                  &
    pseudo_nprojectors_per_l,            &
    pseudo_grid,                         &
    pseudo_grid_weights,                 &
    pseudo_local_potential,              &
    pseudo_projector,                    &
    pseudo_has_radial_function,          &
    pseudo_radial_function,              &
    pseudo_radial_potential,             &
    pseudo_has_nlcc,                     &
    pseudo_nlcc_density,                 &
    pseudo_dij,                          &
    pseudo_has_qij_integrals,            &
    pseudo_qij,                          &
    pseudo_has_radial_augmentation,      &
    pseudo_radial_augmentation_has_angular_channels, &
    pseudo_radial_augmentation_lmax,     &
    pseudo_radial_augmentation,          &
    pseudo_has_density,                  &
    pseudo_density,                      &
    pseudo_nwavefunctions,               &
    pseudo_wavefunction,                 &
    pseudo_exchange,                     &
    pseudo_correlation,                  &
    pseudo_has_total_angular_momentum,   &
    pseudo_projector_2j,                 &
    pseudo_wavefunction_2j
 
  !the following sets of values have to match with those on base.hpp
  integer, parameter, public ::               &
    PSEUDO_TYPE_ULTRASOFT         = 30,       &
    pseudo_type_semilocal         = 31,       &
    pseudo_type_kleinman_bylander = 32,       &
    pseudo_type_paw               = 33
 
  integer, parameter, public ::                       &
    PSEUDO_STATUS_SUCCESS                      = 0,   &
    pseudo_status_file_not_found               = 455, &
    pseudo_status_format_not_supported         = 456, &
    pseudo_status_unknown_format               = 457, &
    pseudo_status_unsupported_type_ultrasoft   = 458, &
    pseudo_status_unsupported_type_paw         = 459, &
    pseudo_status_unsupported_type             = 460
 
  integer, parameter, public ::                       &
    PSEUDO_FORMAT_FILE_NOT_FOUND             = 773,   &
    pseudo_format_unknown                    = 774,   &
    pseudo_format_upf1                       = 775,   &
    pseudo_format_upf2                       = 776,   &
    pseudo_format_qso                        = 777,   &
    pseudo_format_psml                       = 778,   &
    pseudo_format_psf                        = 779,   &
    pseudo_format_cpi                        = 780,   &
    pseudo_format_fhi                        = 781,   &
    pseudo_format_hgh                        = 782,   &
    pseudo_format_psp8                       = 783
 
  ! we only define these values here, the specific functionals are
  ! obtained from libxc
  integer, parameter, public ::                       &
    PSEUDO_EXCHANGE_UNKNOWN                  = -2,    &
    pseudo_exchange_any                      = -1
 
  integer, parameter, public ::                       &
    PSEUDO_CORRELATION_UNKNOWN               = -2,    &
    pseudo_correlation_any                   = -1
 
  type pseudo_t
    private
    integer(int64) :: dummy
  end type pseudo_t
 
  interface
 
    ! -------------------------------------------------
 
    integer function pseudo_detect_format(filename) bind(c)
      use iso_c_binding
      import :: pseudo_t
      implicit none
 
      character(kind=c_char), intent(in)    :: filename(*)
    end function pseudo_detect_format
 
    ! -------------------------------------------------
 
    subroutine pseudo_init(pseudo, filename, fmt, ierr)
      use iso_c_binding
      import :: pseudo_t
      implicit none
 
      type(pseudo_t),         intent(out)   :: pseudo
      character(kind=c_char), intent(in)    :: filename(*)
      integer,                intent(in)    :: fmt
      integer,                intent(out)   :: ierr
    end subroutine pseudo_init
 
    ! -------------------------------------------------
 
    subroutine pseudo_end(pseudo)
      import :: pseudo_t
      implicit none
 
      type(pseudo_t),   intent(inout) :: pseudo
    end subroutine pseudo_end
 
    ! -------------------------------------------------
 
    integer function pseudo_type(pseudo)
      import :: pseudo_t
      implicit none
 
      type(pseudo_t),   intent(in)    :: pseudo
    end function pseudo_type
 
    ! -------------------------------------------------
 
    integer function pseudo_format(pseudo)
      import :: pseudo_t
      implicit none
 
      type(pseudo_t),   intent(in)    :: pseudo
    end function pseudo_format
 
    ! -------------------------------------------------
 
    real(real64) function pseudo_valence_charge(pseudo)
      import :: pseudo_t
      import :: real64
      implicit none
 
      type(pseudo_t),   intent(in)    :: pseudo
    end function pseudo_valence_charge
 
    ! -------------------------------------------------
 
    real(real64) function pseudo_mesh_spacing(pseudo)
      import :: pseudo_t
      import :: real64
      implicit none
 
      type(pseudo_t),   intent(in)    :: pseudo
    end function pseudo_mesh_spacing
 
    ! -------------------------------------------------
 
    integer function pseudo_mesh_size(pseudo)
      import :: pseudo_t
      implicit none
 
      type(pseudo_t),   intent(in)    :: pseudo
    end function pseudo_mesh_size
 
    ! -------------------------------------------------
 
    real(real64) function pseudo_mass(pseudo)
      import :: pseudo_t
      import :: real64
      implicit none
 
      type(pseudo_t),   intent(in)    :: pseudo
    end function pseudo_mass
 
    ! -------------------------------------------------
 
    integer function pseudo_lmax(pseudo)
      import :: pseudo_t
      implicit none
 
      type(pseudo_t),   intent(in)    :: pseudo
    end function pseudo_lmax
 
    ! -------------------------------------------------
 
    integer function pseudo_llocal(pseudo)
      import :: pseudo_t
      implicit none
 
      type(pseudo_t),   intent(in)    :: pseudo
    end function pseudo_llocal
 
    ! -------------------------------------------------
 
    integer function pseudo_nchannels(pseudo)
      import :: pseudo_t
      implicit none
 
      type(pseudo_t),   intent(in)    :: pseudo
    end function pseudo_nchannels
 
    ! -------------------------------------------------
 
    integer function pseudo_nprojectors(pseudo)
      import :: pseudo_t
      implicit none
 
      type(pseudo_t),   intent(in)    :: pseudo
    end function pseudo_nprojectors
 
    ! -------------------------------------------------
 
    integer function pseudo_nprojectors_per_l(pseudo, l)
      import :: pseudo_t
      implicit none
 
      type(pseudo_t),   intent(in)    :: pseudo
      integer,          intent(in)    :: l
    end function pseudo_nprojectors_per_l
 
    ! -------------------------------------------------
 
    subroutine pseudo_grid(pseudo, grid)
      import :: pseudo_t
      import :: real64
      implicit none
 
      type(pseudo_t),   intent(in)    :: pseudo
      real(real64),     intent(out)   :: grid
    end subroutine pseudo_grid
 
    ! -------------------------------------------------
 
    subroutine pseudo_grid_weights(pseudo, weight)
      import :: pseudo_t
      import :: real64
      implicit none
 
      type(pseudo_t),   intent(in)    :: pseudo
      real(real64),     intent(out)   :: weight
    end subroutine pseudo_grid_weights
 
    ! -------------------------------------------------
 
    subroutine pseudo_local_potential(pseudo, local_potential)
      import :: pseudo_t
      import :: real64
      implicit none
 
      type(pseudo_t),   intent(in)    :: pseudo
      real(real64),     intent(out)   :: local_potential
    end subroutine pseudo_local_potential
 
    ! -------------------------------------------------
 
    subroutine pseudo_projector(pseudo, l, ic, projector)
      import :: pseudo_t
      import :: real64
      implicit none
 
      type(pseudo_t),   intent(in)    :: pseudo
      integer,          intent(in)    :: l
      integer,          intent(in)    :: ic
      real(real64),     intent(out)   :: projector
    end subroutine pseudo_projector
 
    ! -------------------------------------------------
 
    real(real64) function pseudo_dij(pseudo, l, ic, jc)
      import :: pseudo_t
      import :: real64
      implicit none
 
      type(pseudo_t),   intent(in)    :: pseudo
      integer,          intent(in)    :: l
      integer,          intent(in)    :: ic
      integer,          intent(in)    :: jc
    end function pseudo_dij
 
    ! -------------------------------------------------
 
    real(real64) function pseudo_qij(pseudo, l, ic, jc)
      import :: pseudo_t
      import :: real64
      implicit none
 
      type(pseudo_t),   intent(in)    :: pseudo
      integer,          intent(in)    :: l
      integer,          intent(in)    :: ic
      integer,          intent(in)    :: jc
    end function pseudo_qij
 
    ! -------------------------------------------------
 
    integer function pseudo_radial_augmentation_lmax(pseudo)
      import :: pseudo_t
      implicit none
 
      type(pseudo_t),   intent(in)    :: pseudo
    end function pseudo_radial_augmentation_lmax
 
    ! -------------------------------------------------
 
    subroutine pseudo_radial_augmentation(pseudo, i, j, ltot, augmentation)
      import :: pseudo_t
      import :: real64
      implicit none
 
      type(pseudo_t),   intent(in)    :: pseudo
      integer,          intent(in)    :: i
      integer,          intent(in)    :: j
      integer,          intent(in)    :: ltot
      real(real64),     intent(out)   :: augmentation
    end subroutine pseudo_radial_augmentation
 
    ! -------------------------------------------------
 
    subroutine pseudo_radial_potential(pseudo, l, radial_potential)
      import :: pseudo_t
      import :: real64
      implicit none
 
      type(pseudo_t),   intent(in)    :: pseudo
      integer,          intent(in)    :: l
      real(real64),     intent(inout) :: radial_potential
    end subroutine pseudo_radial_potential
 
    ! -------------------------------------------------
 
    subroutine pseudo_radial_function(pseudo, l, radial_function)
      import :: pseudo_t
      import :: real64
      implicit none
 
      type(pseudo_t),   intent(in)    :: pseudo
      integer,          intent(in)    :: l
      real(real64),     intent(out)   :: radial_function
    end subroutine pseudo_radial_function
 
    ! -------------------------------------------------
 
    subroutine pseudo_nlcc_density(pseudo, nlcc_density)
      import :: pseudo_t
      import :: real64
      implicit none
 
      type(pseudo_t),   intent(in)    :: pseudo
      real(real64),     intent(out)   :: nlcc_density
    end subroutine pseudo_nlcc_density
 
    ! -------------------------------------------------
 
    subroutine pseudo_density(pseudo, density)
      import :: pseudo_t
      import :: real64
      implicit none
 
      type(pseudo_t),   intent(in)    :: pseudo
      real(real64),     intent(out)   :: density
    end subroutine pseudo_density
 
    ! -------------------------------------------------
 
    integer function pseudo_nwavefunctions(pseudo)
      import :: pseudo_t
      implicit none
 
      type(pseudo_t),   intent(in)    :: pseudo
    end function pseudo_nwavefunctions
 
    ! -------------------------------------------------
 
    subroutine pseudo_wavefunction(pseudo, index, n, l, occ, wf)
      import :: pseudo_t
      import :: real64
      implicit none
 
      type(pseudo_t),   intent(in)    :: pseudo
      integer,          intent(in)    :: index
      integer,          intent(out)   :: n
      integer,          intent(out)   :: l
      real(real64),     intent(out)   :: occ
      real(real64),     intent(out)   :: wf
    end subroutine pseudo_wavefunction
 
    ! -------------------------------------------------
 
    integer function pseudo_exchange(pseudo)
      import :: pseudo_t
      implicit none
 
      type(pseudo_t),   intent(in)    :: pseudo
    end function pseudo_exchange
 
    ! -------------------------------------------------
 
    integer function pseudo_correlation(pseudo)
      import :: pseudo_t
      implicit none
 
      type(pseudo_t),   intent(in)    :: pseudo
    end function pseudo_correlation
 
    ! -------------------------------------------------
 
    integer function pseudo_projector_2j(pseudo, l, ic)
      import :: pseudo_t
      implicit none
 
      type(pseudo_t),   intent(in)    :: pseudo
      integer,          intent(in)    :: l
      integer,          intent(in)    :: ic
    end function pseudo_projector_2j
 
    ! -------------------------------------------------
 
    integer function pseudo_wavefunction_2j(pseudo, ii)
      import :: pseudo_t
      implicit none
 
      type(pseudo_t),   intent(in)    :: pseudo
      integer,          intent(in)    :: ii
    end function pseudo_wavefunction_2j
 
  end interface
 
contains
 
  ! -------------------------------------------------
 
  logical function pseudo_has_nlcc(pseudo)
    type(pseudo_t),   intent(in)      :: pseudo
 
    interface
      integer function pseudo_has_nlcc_low(pseudo)
        import :: pseudo_t
        implicit none
 
        type(pseudo_t),   intent(in)      :: pseudo
      end function pseudo_has_nlcc_low
    end interface
 
    pseudo_has_nlcc = (pseudo_has_nlcc_low(pseudo) /= 0)
 
  end function pseudo_has_nlcc
 
  ! -------------------------------------------------
 
  logical function pseudo_has_density(pseudo)
    type(pseudo_t),   intent(in)      :: pseudo
 
    interface
      integer function pseudo_has_density_low(pseudo)
        import :: pseudo_t
        implicit none
 
        type(pseudo_t),   intent(in)      :: pseudo
      end function pseudo_has_density_low
    end interface
 
    pseudo_has_density = (pseudo_has_density_low(pseudo) /= 0)
 
  end function pseudo_has_density
 
 
  ! -------------------------------------------------
 
  logical function pseudo_has_qij_integrals(pseudo)
    type(pseudo_t),   intent(in)      :: pseudo
 
    interface
      integer function pseudo_has_qij_integrals_low(pseudo)
        import :: pseudo_t
        implicit none
 
        type(pseudo_t),   intent(in)      :: pseudo
      end function pseudo_has_qij_integrals_low
    end interface
 
    pseudo_has_qij_integrals = (pseudo_has_qij_integrals_low(pseudo) /= 0)
 
  end function pseudo_has_qij_integrals
 
 
  ! -------------------------------------------------
 
  logical function pseudo_has_radial_augmentation(pseudo)
    type(pseudo_t),   intent(in)      :: pseudo
 
    interface
      integer function pseudo_has_radial_augmentation_low(pseudo)
        import :: pseudo_t
        implicit none
 
        type(pseudo_t),   intent(in)      :: pseudo
      end function pseudo_has_radial_augmentation_low
    end interface
 
    pseudo_has_radial_augmentation = (pseudo_has_radial_augmentation_low(pseudo) /= 0)
 
  end function pseudo_has_radial_augmentation
 
 
  ! -------------------------------------------------
 
  logical function pseudo_radial_augmentation_has_angular_channels(pseudo)
    type(pseudo_t),   intent(in)      :: pseudo
 
    interface
      integer function pseudo_radial_augmentation_has_angular_channels_low(pseudo)
        import :: pseudo_t
        implicit none
 
        type(pseudo_t),   intent(in)      :: pseudo
      end function pseudo_radial_augmentation_has_angular_channels_low
    end interface
 
    pseudo_radial_augmentation_has_angular_channels = &
      (pseudo_radial_augmentation_has_angular_channels_low(pseudo) /= 0)
 
  end function pseudo_radial_augmentation_has_angular_channels
 
 
  ! -------------------------------------------------
 
  logical pure function pseudo_has_total_angular_momentum(pseudo)
    type(pseudo_t),   intent(in)      :: pseudo
 
    interface
      integer pure function pseudo_has_total_angular_momentum_low(pseudo)
        import :: pseudo_t
        implicit none
 
        type(pseudo_t),   intent(in)      :: pseudo
      end function pseudo_has_total_angular_momentum_low
    end interface
 
    pseudo_has_total_angular_momentum = (pseudo_has_total_angular_momentum_low(pseudo) /= 0)
 
  end function pseudo_has_total_angular_momentum
 
  ! -------------------------------------------------
 
  logical function pseudo_has_radial_function(pseudo, l)
    type(pseudo_t),   intent(in)      :: pseudo
    integer,          intent(in)      :: l
 
    interface
      integer function pseudo_has_radial_function_low(pseudo, l)
        import :: pseudo_t
        implicit none
 
        type(pseudo_t),   intent(in)      :: pseudo
        integer,          intent(in)      :: l
      end function pseudo_has_radial_function_low
    end interface
 
    pseudo_has_radial_function = (pseudo_has_radial_function_low(pseudo, l) /= 0)
 
  end function pseudo_has_radial_function
 
end module pseudo_oct_m
 
!! Local Variables:
!! mode: f90
!! coding: utf-8
!! End: