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Addition of ecutfock input parameter, and the 'Custom' fft_type in fft_interfaces. Ground work for the forthcoming variable fft_grid exx modifications. 

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8328 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
sbinnie 2011-12-13 18:52:33 +00:00
parent c094c603a7
commit a8bcdceb09
3 changed files with 70 additions and 2 deletions
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66
Modules/fft_interfaces.f90
View File

@ -76,6 +76,14 @@
! The fft along xy is done only on planes that have components on the
! dense grid for each processor. Note that the final array will no
! longer be the same on all processors.
! grid_type = 'Custom'
! inverse fourier transform of potentials and charge density
! on a custom defined grid specified by dfft. On output, f
! is overwritten
! grid_type = 'CustomWave'
! inverse fourier transform of wave functions
! on a custom defined grid specified by dfft. On output, f
! is overwritten
!
!
USE kinds, ONLY: DP
@ -123,6 +131,10 @@
!
call start_clock( 'fftb' )
!$omp end master
ELSE IF( grid_type == 'Custom' ) THEN
call start_clock('fftc')
ELSE IF( grid_type == 'CustomWave' ) THEN
call start_clock('fftcw')
ELSE
call errore( ' invfft ', ' unknown grid: '//grid_type , 1 )
END IF
@ -135,6 +147,10 @@
call tg_cft3s( f, dffts, 1 )
ELSE IF( grid_type == 'Wave' ) THEN
call tg_cft3s( f, dffts, 2, dffts%have_task_groups )
ELSE IF( grid_type == 'Custom' ) THEN
CALL tg_cft3s( f, dfft, 1 )
ELSE IF( grid_type == 'CustomWave' ) THEN
CALL tg_cft3s( f, dfft, 2, dfft%have_task_groups )
ELSE IF( grid_type == 'Box' .AND. dfftb%np3( ia ) > 0 ) THEN
#if defined __OPENMP && defined __FFTW
call cft_b_omp( f, dfftb%nr1, dfftb%nr2, dfftb%nr3, &
@ -172,9 +188,22 @@
#else
call cfft3d( f, dfftb%nr1, dfftb%nr2, dfftb%nr3, &
dfftb%nr1x, dfftb%nr2x, dfftb%nr3x, 1)
#endif
ELSE IF( grid_type == 'Custom' ) THEN
CALL cfft3d( f, dfft%nr1, dfft%nr2, dfft%nr3, &
dfft%nr1x, dfft%nr2x, dfft%nr3x, 1)
ELSE IF( grid_type == 'CustomWave' ) THEN
#if defined __PARA && defined __USE_3D_FFT
CALL cfft3d( f, dfft%nr1, dfft%nr2, dfft%nr3, &
dfft%nr1x, dfft%nr2x, dfft%nr3x, 1)
#else
CALL cfft3ds( f, dfft%nr1, dfft%nr2, dfft%nr3, &
dfft%nr1x, dfft%nr2x, dfft%nr3x, 1, &
dfft%isind, dfft%iplw )
#endif
END IF
#endif
IF( grid_type == 'Dense' ) THEN
@ -187,6 +216,10 @@
!$omp master
call stop_clock( 'fftb' )
!$omp end master
ELSE IF( grid_type == 'Custom' ) THEN
call stop_clock('fftc')
ELSE IF( grid_type == 'CustomWave' ) THEN
call stop_clock('fftcw')
END IF
!
return
@ -204,6 +237,14 @@
! grid_type = 'Wave'
! forward fourier transform of wave functions
! on the smooth grid . On output, f is overwritten
! grid_type = 'Custom'
! forward fourier transform of potentials and charge density
! on a custom defined grid specified by dfft. On output, f
! is overwritten
! grid_type = 'CustomWave'
! forward fourier transform of wave functions
! on a custom defined grid specified by dfft. On output, f
! is overwritten
!
USE kinds, ONLY: DP
use fft_base, only: dfftp, dffts
@ -235,6 +276,10 @@
dfft%nr2x /= dffts%nr2x .OR. dfft%nr3x /= dffts%nr3x ) &
CALL errore( ' fwfft ', ' inconsistent descriptor for Wave fft ', 1 )
call start_clock( 'fftw' )
ELSE IF( grid_type == 'Custom' ) THEN
call start_clock('fftc')
ELSE IF( grid_type == 'CustomWave' ) THEN
call start_clock('fftcw')
ELSE
call errore( ' fwfft ', ' unknown grid: '//grid_type , 1 )
END IF
@ -247,6 +292,10 @@
call tg_cft3s(f,dffts,-1)
ELSE IF( grid_type == 'Wave' ) THEN
call tg_cft3s(f,dffts,-2, dffts%have_task_groups )
ELSE IF( grid_type == 'Custom' ) THEN
CALL tg_cft3s( f, dfft, -1 )
ELSE IF( grid_type == 'CustomWave' ) THEN
CALL tg_cft3s( f, dfft, -2, dfft%have_task_groups )
END IF
#else
@ -265,9 +314,20 @@
call cfft3ds( f, dffts%nr1, dffts%nr2, dffts%nr3, &
dffts%nr1x, dffts%nr2x, dffts%nr3x, -1, &
dffts%isind, dffts%iplw )
#endif
ELSE IF( grid_type == 'Custom' ) THEN
CALL cfft3d( f, dfft%nr1, dfft%nr2, dfft%nr3, &
dfft%nr1x, dfft%nr2x, dfft%nr3x, -1)
ELSE IF( grid_type == 'CustomWave' ) THEN
#if defined __PARA && defined __USE_3D_FFT
CALL cfft3d( f, dfft%nr1, dfft%nr2, dfft%nr3, &
dfft%nr1x, dfft%nr2x, dfft%nr3x, -1)
#else
CALL cfft3ds( f, dfft%nr1, dfft%nr2, dfft%nr3, &
dfft%nr1x, dfft%nr2x, dfft%nr3x, -1, &
dfft%isind, dfft%iplw )
#endif
END IF
#endif
IF( grid_type == 'Dense' ) THEN
@ -276,6 +336,10 @@
call stop_clock( 'ffts' )
ELSE IF( grid_type == 'Wave' ) THEN
call stop_clock( 'fftw' )
ELSE IF( grid_type == 'Custom' ) THEN
call stop_clock('fftc')
ELSE IF( grid_type == 'CustomWave' ) THEN
call stop_clock('fftcw')
END IF
return

3
Modules/input_parameters.f90
View File

@ -407,6 +407,7 @@ MODULE input_parameters
LOGICAL :: adaptive_thr = .FALSE.
REAL(DP) :: conv_thr_init = 0.001_DP
REAL(DP) :: conv_thr_multi = 0.1_DP
REAL(DP) :: ecutfock = -1.d0
#endif
INTEGER :: edir = 0
@ -954,7 +955,7 @@ MODULE input_parameters
tqr, diago_cg_maxiter, diago_david_ndim, diagonalization , &
startingpot, startingwfc , conv_thr, &
#if defined (EXX)
adaptive_thr, conv_thr_init, conv_thr_multi, &
adaptive_thr, conv_thr_init, conv_thr_multi, ecutfock, &
#endif
diago_thr_init, n_inner, fermi_energy, rotmass, occmass, &
rotation_damping, occupation_damping, rotation_dynamics, &

3
Modules/read_namelists.f90
View File

@ -459,6 +459,7 @@ MODULE read_namelists_module
adaptive_thr = .false.
conv_thr_init = 0.1E-2_DP
conv_thr_multi = 0.1_DP
ecutfock = -1.0_DP
#endif
RETURN
!
@ -839,6 +840,7 @@ MODULE read_namelists_module
CALL mp_bcast( x_gamma_extrapolation, ionode_id )
CALL mp_bcast( yukawa, ionode_id )
CALL mp_bcast( ecutvcut, ionode_id )
CALL mp_bcast( ecutfock, ionode_id )
#endif
CALL mp_bcast( starting_magnetization, ionode_id )
CALL mp_bcast( starting_ns_eigenvalue, ionode_id )
@ -1080,6 +1082,7 @@ MODULE read_namelists_module
CALL mp_bcast( adaptive_thr, ionode_id )
CALL mp_bcast( conv_thr_init, ionode_id )
CALL mp_bcast( conv_thr_multi, ionode_id )
CALL mp_bcast( ecutfock, ionode_id )
#endif
RETURN
!