mirror of https://gitlab.com/QEF/q-e.git
53 lines
1.5 KiB
Fortran
53 lines
1.5 KiB
Fortran
!
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! Copyright (C) 2001-2003 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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!
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! ... Common variables for the vdw program
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!
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MODULE eff_v
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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 (KIND=DP) :: nelecr
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!
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REAL (KIND=DP), ALLOCATABLE :: &
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!
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rho_fft(:,:), & !charge density using cut-off in FFT
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rho_veff(:,:), & !charge density from v_eff
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veff(:,:) !effective pot in TFvW scheme
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!
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COMPLEX (KIND=DP), ALLOCATABLE :: &
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!
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evc_veff (:,:), & !eigenvectors corespond to v_eff
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et_c (:,:), & !eigenvalues plus imag. freq.
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dvext(:,:,:), & !r.h.s. of linear equation
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dpsi_eff(:,:,:) !used to keep dpsi
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!
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END MODULE eff_v
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!
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MODULE control_vdw
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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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INTEGER, PARAMETER :: maxter_vdw = 100 ! Max. # of iterations
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!
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INTEGER :: niter_vdw, nmix_vdw
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! Max. # of iterations
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! number of iterations used in potential mixing
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!
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REAL (KIND=DP) :: tr2_vdw, thresh_veff, al_mix_vdw(maxter_vdw)
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! Threshold for iterative solution of linear system
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! thresh_hold for iterative optimization of Veff
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! mixing factor (for each iteration) for updating the scf potential:
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!
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END MODULE control_vdw
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