mirror of https://gitlab.com/QEF/q-e.git
43 lines
1.2 KiB
Fortran
43 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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!
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! ... Computes the derivative of the Q function, dQ/dr,
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! ... from its polynomial expansion (valid for r < rinner)
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! ... On input: nqf = number of polynomial coefficients
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! ... qfcoef(nqf)= the coefficients defining Q
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! ... mesh = number of mesh point
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! ... r(mesh)= the radial mesh
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! ... l = angular momentum
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! ... On output:
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! ... drho(mesh)= dQ(r)/dr
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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, l, mesh
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REAL(dp), INTENT(in) :: r(mesh), qfcoef(nqf)
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REAL(dp), INTENT(out) :: drho(mesh)
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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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