mirror of https://gitlab.com/QEF/q-e.git
100 lines
3.0 KiB
Fortran
100 lines
3.0 KiB
Fortran
!
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! Copyright (C) 2001-2005 Quantum-ESPRESSO 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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PROGRAM gipaw_main
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!-----------------------------------------------------------------------
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!
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! ... This is the main driver of the magnetic response program.
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! ... It controls the initialization routines.
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! ... Features: NMR chemical shifts
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!... EPR g-tensor
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! ... Ported to Espresso by:
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! ... D. Ceresoli, A. P. Seitsonen, U. Gerstamnn and F. Mauri
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! ...
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! ... References (NMR):
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! ... F. Mauri and S. G. Louie Phys. Rev. Lett. 76, 4246 (1996)
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! ... F. Mauri, B. G. Pfrommer, S. G. Louie, Phys. Rev. Lett. 77, 5300 (1996)
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! ... T. Gregor, F. Mauri, and R. Car, J. Chem. Phys. 111, 1815 (1999)
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! ... C. J. Pickard and F. Mauri, Phys. Rev. B 63, 245101 (2001)
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! ... C. J. Pickard and F. Mauri, Phys. Rev. Lett. 91, 196401 (2003)
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! ...
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! ... References (g-tensor):
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! ... C. J. Pickard and F. Mauri, Phys. Rev. Lett. 88, 086403 (2002)
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! ...
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USE kinds, ONLY : DP
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USE io_global, ONLY : stdout, ionode, ionode_id
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USE wvfct, ONLY : gamma_only
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USE io_files, ONLY : prefix, tmp_dir, nd_nmbr
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USE klist, ONLY : nks
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USE mp, ONLY : mp_bcast
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USE cell_base, ONLY : tpiba
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USE global_version, ONLY : version_number
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USE gipaw_module, ONLY : job, &
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q_gipaw, &
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gipaw_readin, gipaw_allocate, gipaw_setup, &
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gipaw_openfil, print_clock_gipaw, &
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gipaw_summary
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USE control_flags, ONLY : io_level
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!------------------------------------------------------------------------
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IMPLICIT NONE
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CHARACTER (LEN=9) :: code = 'GIPAW'
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!------------------------------------------------------------------------
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CALL init_clocks( .TRUE. )
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CALL start_clock( 'GIPAW' )
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! ... and begin with the initialization part
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CALL startup ( nd_nmbr, code, version_number )
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CALL gipaw_readin()
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io_level = 1
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! read ground state wavefunctions
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call read_file
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call gipaw_openfil
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if ( gamma_only ) call errore ( 'gipaw_main', 'gamma_only == .true.', 1 )
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CALL gipaw_allocate()
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CALL gipaw_setup()
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CALL gipaw_summary()
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CALL print_clock( 'GIPAW' )
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! convert q_gipaw into units of tpiba
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q_gipaw = q_gipaw / tpiba
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! calculation
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select case ( trim(job) )
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case ( 'nmr' )
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call suscept_crystal
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case ( 'g_tensor' )
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call g_tensor_crystal
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case ( 'f-sum' )
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call test_f_sum_rule
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case ( 'efg' )
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call efg
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case ( 'hyperfine' )
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call hyperfine
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case default
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call errore('gipaw_main', 'wrong or undefined job in input', 1)
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end select
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! print timings and stop the code
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CALL print_clock_gipaw()
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CALL stop_code( .TRUE. )
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STOP
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END PROGRAM gipaw_main
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