mirror of https://gitlab.com/QEF/q-e.git
40 lines
1.6 KiB
Fortran
40 lines
1.6 KiB
Fortran
!
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! Copyright (C) 2004 PWSCF-CP-FPMD 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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MODULE atom
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!
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! ... The variables needed to describe the atoms and related quantities
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!
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USE kinds, ONLY : DP
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USE parameters, ONLY : npsx, ndmx, nchix
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!
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SAVE
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!
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REAL(KIND=DP) :: &
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zmesh(npsx), &! the atomic charge for mesh generation
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xmin(npsx), &! initial linear mesh point
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dx(npsx), &! linear interval for logaritmic mesh
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r(ndmx,npsx), &! radial logaritmic mesh
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rab(ndmx,npsx), &! derivative of the radial mesh
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jchi(nchix,npsx), &! total angular momentum of atomic orbitals
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chi(ndmx,nchix,npsx), &! radial atomic orbitals
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oc(nchix,npsx), &! atomic level occupation
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rho_at(ndmx,npsx), &! radial atomic charge density
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rho_atc(ndmx,npsx) ! radial core charge density
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INTEGER :: &
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mesh(npsx), &! number of mesh points
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msh(npsx), &! the point at rcut
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nchi(npsx), &! number of atomic orbitals
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lchi(nchix,npsx) ! angular momentum of atomic orbitals
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LOGICAL :: &
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numeric(npsx), &! if .TRUE. the potential is in numeric form
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nlcc(npsx) ! if .TRUE. the atom has nlcc
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!
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END MODULE atom
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