! ! Copyright (C) 2001 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! MODULE ramanm ! USE kinds, ONLY : dp ! SAVE ! REAL (dp) :: eth_rps, eth_ns REAL (DP), ALLOCATABLE :: ramtns (:,:,:,:) ! raman tensor (3, 3, 3, nat) REAL (DP) :: eloptns (3,3,3), dek ! electro-optic tensor ! delta_xk used for wavefunctions derivation LOGICAL :: lraman, elop INTEGER :: iuchf, iud2w, iuba2, lrchf, lrd2w, lrba2 ! unit for chi-wavefuntion ! unit for the second derivative of the wavefunction ! unit for nscf part of the potential in scf calc. ! length of chi-wavefunction record ! length of iud2w record ! length of iuba2 record INTEGER :: jab(3,3), a1j(6), a2j(6) ! 1-D index defining a 3x3 symmetric tensor ! a1j and a2j are the two components of the ! symmetric tensor defined by jab(3,3) ! ! When dealing with a 3x3 symmetric tensor A2(i,j), the program considers a ! 6-components vector A1(k) whose components are defined by jab, a1j, a2j ! --common variables-- in the following way: A1(jab(i,j)) = A2(i,j); ! or A2(a1j(k),a2j(k)) = A2(a2j(k),a1j(k)) = A1(k) ! data jab /1, 4, 6, 4, 2, 5, 6, 5, 3/ data a1j /1, 2, 3, 1, 2, 1 / data a2j /1, 2, 3, 2, 3, 3 / ! END MODULE ramanm