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