mirror of https://gitlab.com/QEF/q-e.git
51 lines
1.2 KiB
Fortran
51 lines
1.2 KiB
Fortran
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! Copyright (C) 2019 Quantum ESPRESSO Foundation
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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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SUBROUTINE set_vdw_corr ( vdw_corr, llondon, ldftd3, ts_vdw, mbd_vdw, lxdm )
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USE io_global, ONLY: stdout
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!
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IMPLICIT NONE
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CHARACTER(LEN=*), INTENT(in) :: vdw_corr
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LOGICAL, INTENT(out) :: llondon, ldftd3, ts_vdw, mbd_vdw, lxdm
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!
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llondon= .FALSE.
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ldftd3 = .FALSE.
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ts_vdw = .FALSE.
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mbd_vdw= .FALSE.
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lxdm = .FALSE.
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SELECT CASE( TRIM( vdw_corr ) )
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CASE( 'grimme-d2', 'Grimme-D2', 'DFT-D', 'dft-d' )
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llondon= .TRUE.
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CASE( 'grimme-d3', 'Grimme-D3', 'DFT-D3', 'dft-d3' )
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ldftd3 = .TRUE.
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CASE( 'TS', 'ts', 'ts-vdw', 'ts-vdW', 'tkatchenko-scheffler' )
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ts_vdw = .TRUE.
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CASE( 'MBD', 'mbd', 'many-body-dispersion', 'mbd_vdw' )
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ts_vdw = .TRUE.
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mbd_vdw = .TRUE.
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CASE( 'XDM', 'xdm' )
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lxdm = .TRUE.
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CASE('none','')
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CASE DEFAULT
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WRITE (stdout,*)
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CALL infomsg('set_vdw_corr','WARNING: unknown vdw correction (vdw_corr): '//TRIM(vdw_corr)//'. No vdw correction used.')
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WRITE (stdout,*)
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END SELECT
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END SUBROUTINE set_vdw_corr
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