mbd_gradients.f90 Source File

! This Source Code Form is subject to the terms of the Mozilla Public
! License, v. 2.0. If a copy of the MPL was not distributed with this
! file, You can obtain one at http://mozilla.org/MPL/2.0/.

module mbd_gradients
!! Derivatives.

use mbd_constants

implicit none

private

type, public :: grad_t
    !! Derivatives with respect to various quantities
    real(dp), allocatable :: dcoords(:, :)  ! n_atoms by 3
    real(dp), allocatable :: dlattice(:, :)  ! n_vectors by 3
    real(dp), allocatable :: dalpha(:)
    real(dp), allocatable :: dalpha_dyn(:, :)  ! n_atoms by 0:n_freq
    real(dp), allocatable :: dC6(:)
    real(dp), allocatable :: dq(:)
    real(dp), allocatable :: dr_vdw(:)
    real(dp), allocatable :: domega(:)
    real(dp), allocatable :: dV(:)
    real(dp), allocatable :: dV_free(:)
    real(dp), allocatable :: dX_free(:)
end type

type, public :: grad_matrix_re_t
    !! Derivatives of a real dipole matrix with respect to various quantities
    real(dp), allocatable :: dr(:, :, :)
    real(dp), allocatable :: dlattice(:, :, :, :)
    real(dp), allocatable :: dvdw(:, :)
    real(dp), allocatable :: dsigma(:, :)
    real(dp), allocatable :: dgamma(:, :)
end type

type, public :: grad_matrix_cplx_t
    !! Derivatives of a compelx dipole matrix with respect to various quantities
    complex(dp), allocatable :: dr(:, :, :)
    complex(dp), allocatable :: dlattice(:, :, :, :)
    complex(dp), allocatable :: dq(:, :, :)
    complex(dp), allocatable :: dvdw(:, :)
    complex(dp), allocatable :: dsigma(:, :)
    complex(dp), allocatable :: dgamma(:, :)
end type

type, public :: grad_scalar_t
    !! Derivatives of a scalar with respect to various quantities
    real(dp), allocatable :: dr(:)
    real(dp), allocatable :: dr_1
    real(dp), allocatable :: dk_1
    real(dp), allocatable :: dvdw
    real(dp), allocatable :: dgamma
    real(dp), allocatable :: dC6
    real(dp), allocatable :: dC6i
    real(dp), allocatable :: dC6j
    real(dp), allocatable :: da0i
    real(dp), allocatable :: da0j
end type

type, public :: grad_request_t
    !! Used to request derivatives with respect to function arguments
    logical :: dcoords = .false.
    logical :: dalpha = .false.
    logical :: dalpha_dyn = .false.
    logical :: dC6 = .false.
    logical :: dr_vdw = .false.
    logical :: domega = .false.
    logical :: dsigma = .false.
    logical :: dgamma = .false.
    logical :: dq = .false.
    logical :: dlattice = .false.
    logical :: dV = .false.
    logical :: dV_free = .false.
    logical :: dX_free = .false.
    contains
    procedure :: any => grad_request_any
end type

contains

logical function grad_request_any(this) result(any)
    class(grad_request_t), intent(in) :: this

    any = this%dcoords &
        .or. this%dalpha &
        .or. this%dalpha_dyn &
        .or. this%dC6 &
        .or. this%dr_vdw &
        .or. this%domega &
        .or. this%dsigma &
        .or. this%dgamma &
        .or. this%dq &
        .or. this%dlattice &
        .or. this%dV &
        .or. this%dV_free &
        .or. this%dX_free
end function

end module