mirror of https://gitlab.com/QEF/q-e.git
42 lines
1.3 KiB
Fortran
42 lines
1.3 KiB
Fortran
!
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! Copyright (C) 2015-2016 Satomichi Nishihara
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!
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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 allocate_fft_3drism(dfft, gvec, ecutv, laue, mp_task)
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!---------------------------------------------------------------------------
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!
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! ... initialize 3D-FFT for 3D-RISM
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!
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USE cell_base, ONLY : tpiba2
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USE control_flags, ONLY : gamma_only
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USE fft_types, ONLY : fft_type_descriptor
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USE gvec_3drism, ONLY : gvec_type, ggen_3drism, gshells_3drism
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USE kinds, ONLY : DP
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USE mp_rism, ONLY : mp_rism_task
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!
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IMPLICIT NONE
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!
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TYPE(fft_type_descriptor), INTENT(INOUT) :: dfft
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TYPE(gvec_type), INTENT(INOUT) :: gvec
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REAL(DP), INTENT(IN) :: ecutv
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LOGICAL, INTENT(IN) :: laue
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TYPE(mp_rism_task), INTENT(IN) :: mp_task
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!
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gvec%ecut = ecutv
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gvec%gcutm = ecutv / tpiba2
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!
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CALL data_structure_3drism(dfft, gvec, gamma_only, mp_task)
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!
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CALL ggen_3drism(gvec, dfft)
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!
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IF (.NOT. laue) THEN
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CALL gshells_3drism(gvec)
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END IF
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!
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END SUBROUTINE allocate_fft_3drism
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