mirror of https://gitlab.com/QEF/q-e.git
47 lines
1.4 KiB
Fortran
47 lines
1.4 KiB
Fortran
!
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! Copyright (C) 2001 PWSCF 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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MODULE ramanm
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!
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USE kinds, ONLY : dp
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!
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SAVE
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!
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REAL (dp) :: eth_rps, eth_ns
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REAL (DP), ALLOCATABLE :: ramtns (:,:,:,:)
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! raman tensor (3, 3, 3, nat)
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REAL (DP) :: eloptns (3,3,3), dek
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! electro-optic tensor
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! delta_xk used for wavefunctions derivation
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LOGICAL :: lraman, elop
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INTEGER :: iuchf, iud2w, iuba2, lrchf, lrd2w, lrba2
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! unit for chi-wavefuntion
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! unit for the second derivative of the wavefunction
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! unit for nscf part of the potential in scf calc.
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! length of chi-wavefunction record
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! length of iud2w record
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! length of iuba2 record
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INTEGER :: jab(3,3), a1j(6), a2j(6)
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! 1-D index defining a 3x3 symmetric tensor
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! a1j and a2j are the two components of the
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! symmetric tensor defined by jab(3,3)
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!
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! When dealing with a 3x3 symmetric tensor A2(i,j), the program considers a
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! 6-components vector A1(k) whose components are defined by jab, a1j, a2j
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! --common variables-- in the following way: A1(jab(i,j)) = A2(i,j);
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! or A2(a1j(k),a2j(k)) = A2(a2j(k),a1j(k)) = A1(k)
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!
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data jab /1, 4, 6, 4, 2, 5, 6, 5, 3/
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data a1j /1, 2, 3, 1, 2, 1 /
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data a2j /1, 2, 3, 2, 3, 3 /
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!
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END MODULE ramanm
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