mirror of https://gitlab.com/QEF/q-e.git
44 lines
1.2 KiB
Fortran
44 lines
1.2 KiB
Fortran
!
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! Copyright (C) 2001-2015 Quantum ESPRESSO group
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! This file is distributed under the terms of the
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! GNU General Public License. See the file `License'
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! in the root directory of the present distribution,
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! or http://www.gnu.org/copyleft/gpl.txt .
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!
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!
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!------------------------------------------------------------------------
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SUBROUTINE setdqf( nqf, qfcoef, mesh, r, l, drho )
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!-----------------------------------------------------------------------
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!! Computes the derivative of the Q function, \(dQ/dr\), from its
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!! polynomial expansion (valid for r < rinner).
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!
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USE kinds, ONLY: dp
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!
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IMPLICIT NONE
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!
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INTEGER, INTENT(in):: nqf
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!! number of polynomial coefficients
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INTEGER, INTENT(in) :: l
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!! angular momentum
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INTEGER, INTENT(in) :: mesh
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!! number of mesh point
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REAL(dp), INTENT(in) :: r(mesh)
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!! the radial mesh
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REAL(dp), INTENT(in) :: qfcoef(nqf)
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!! the coefficients defining Q
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REAL(dp), INTENT(out) :: drho(mesh)
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!! \(dQ(r)/dr\)
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!
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INTEGER :: ir, i
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!
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DO ir = 1, mesh
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!
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drho(ir) = 0.0_dp
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DO i = max( 1, 2-l ), nqf
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drho(ir) = drho(ir) + qfcoef(i)*r(ir)**(2*i-3+l)*(2*i-2+l)
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ENDDO
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!
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END DO
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!
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END SUBROUTINE setdqf
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