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quantum-espresso/FFTXlib/fft_interfaces.f90

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Several occurences of real(8) etc converted to real(dp) etc. Routines and interfaces for fwftt, invfft moved from CPV/ to/ Modules/fft_interfaces.f90. This will be used soon everywhere in place of calls to cft3, cft3s git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7018 c92efa57-630b-4861-b058-cf58834340f0
2010-08-26 12:23:46 +08:00
!
- FFT Modules replaced by FFTXlib git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11857 c92efa57-630b-4861-b058-cf58834340f0
2015-11-21 18:37:48 +08:00
! Copyright (C) Quantum ESPRESSO group
!
Several occurences of real(8) etc converted to real(dp) etc. Routines and interfaces for fwftt, invfft moved from CPV/ to/ Modules/fft_interfaces.f90. This will be used soon everywhere in place of calls to cft3, cft3s git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7018 c92efa57-630b-4861-b058-cf58834340f0
2010-08-26 12:23:46 +08:00
! 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 .
!
FFT interface routines simplified. The "Box" case is treated separately, since it requires a quite different treatment from all other cases. These are made uniform: the FFT descriptor passed in input is always used (before it was a bit but not always). Should be safe, nothing has changed in practice. Disadvantage: no more consistency check between declared grid and descriptor. Advantages: simpler; more uniformity between the three grids (and in case of more future grids); no more dependent upon fft_base modules via dffts and dfftp descriptors, that can now be moved where they should belong (i.e. to modules gvect, gvecs, containing G-vectors and indices) (I am not going to do this any time soon, though: it takes a lot of small changes everywhere) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11559 c92efa57-630b-4861-b058-cf58834340f0
2015-06-05 01:09:22 +08:00
!=---------------------------------------------------------------------------=!
MODULE fft_interfaces
Several occurences of real(8) etc converted to real(dp) etc. Routines and interfaces for fwftt, invfft moved from CPV/ to/ Modules/fft_interfaces.f90. This will be used soon everywhere in place of calls to cft3, cft3s git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7018 c92efa57-630b-4861-b058-cf58834340f0
2010-08-26 12:23:46 +08:00
FFT interface routines simplified. The "Box" case is treated separately, since it requires a quite different treatment from all other cases. These are made uniform: the FFT descriptor passed in input is always used (before it was a bit but not always). Should be safe, nothing has changed in practice. Disadvantage: no more consistency check between declared grid and descriptor. Advantages: simpler; more uniformity between the three grids (and in case of more future grids); no more dependent upon fft_base modules via dffts and dfftp descriptors, that can now be moved where they should belong (i.e. to modules gvect, gvecs, containing G-vectors and indices) (I am not going to do this any time soon, though: it takes a lot of small changes everywhere) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11559 c92efa57-630b-4861-b058-cf58834340f0
2015-06-05 01:09:22 +08:00
IMPLICIT NONE
PRIVATE
- FFT Modules replaced by FFTXlib git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11857 c92efa57-630b-4861-b058-cf58834340f0
2015-11-21 18:37:48 +08:00
FFT interface routines simplified. The "Box" case is treated separately, since it requires a quite different treatment from all other cases. These are made uniform: the FFT descriptor passed in input is always used (before it was a bit but not always). Should be safe, nothing has changed in practice. Disadvantage: no more consistency check between declared grid and descriptor. Advantages: simpler; more uniformity between the three grids (and in case of more future grids); no more dependent upon fft_base modules via dffts and dfftp descriptors, that can now be moved where they should belong (i.e. to modules gvect, gvecs, containing G-vectors and indices) (I am not going to do this any time soon, though: it takes a lot of small changes everywhere) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11559 c92efa57-630b-4861-b058-cf58834340f0
2015-06-05 01:09:22 +08:00
PUBLIC :: fwfft, invfft
- FFT Modules replaced by FFTXlib git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11857 c92efa57-630b-4861-b058-cf58834340f0
2015-11-21 18:37:48 +08:00
FFT interface routines simplified. The "Box" case is treated separately, since it requires a quite different treatment from all other cases. These are made uniform: the FFT descriptor passed in input is always used (before it was a bit but not always). Should be safe, nothing has changed in practice. Disadvantage: no more consistency check between declared grid and descriptor. Advantages: simpler; more uniformity between the three grids (and in case of more future grids); no more dependent upon fft_base modules via dffts and dfftp descriptors, that can now be moved where they should belong (i.e. to modules gvect, gvecs, containing G-vectors and indices) (I am not going to do this any time soon, though: it takes a lot of small changes everywhere) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11559 c92efa57-630b-4861-b058-cf58834340f0
2015-06-05 01:09:22 +08:00
INTERFACE invfft
Update documentation (removed old doc/). git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11880 c92efa57-630b-4861-b058-cf58834340f0
2015-12-01 04:32:31 +08:00
!! invfft is the interface to both the standard fft **invfft_x**,
!! and to the "box-grid" version **invfft_b**, used only in CP
!! (the latter has an additional argument)
- Task groups variables moved form FFT type to a new data type git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12626 c92efa57-630b-4861-b058-cf58834340f0
2016-07-29 22:25:22 +08:00
SUBROUTINE invfft_x( grid_type, f, dfft, dtgs )
- real space grid initialization moved to fft_types module (it was acting only on descriptor variables, noneed to keep it into module) - name change: all function/variables named *_dlay_* renamed *_type_* for consistency - IMPORTANT: fft_type_allocate merged with real space grid initializaiton some other grid functions removed/merged with fft types. Since some initialization has been moved elseware there could be some SIDE EFFECT - In practice, now grid dimensions (nr1, nr2, nr3) comes with fft variable definition and variable allocation. NEXT: review of the initialization/setting of the fft parallelization - real space grid initialization subroutines moved to fft_types module (it was acting only on descriptor variables, no need to keep it in Modules) - name change: all function/variables named *_dlay_* renamed *_type_* for consistency - IMPORTANT: fft_type_allocate merged with real space grid initializaiton some other grid functions removed/merged with fft types. Since some initialization has been moved elseware there could be some SIDE EFFECT - In practice, now grid dimensions (nr1, nr2, nr3) comes with fft variable definition and variable allocation. NEXT: review of the initialization/setting of the fft parallelization git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12703 c92efa57-630b-4861-b058-cf58834340f0
2016-08-10 05:38:57 +08:00
USE fft_types, ONLY: fft_type_descriptor
- Task groups variables moved form FFT type to a new data type git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12626 c92efa57-630b-4861-b058-cf58834340f0
2016-07-29 22:25:22 +08:00
USE task_groups, ONLY: task_groups_descriptor
FFT interface routines simplified. The "Box" case is treated separately, since it requires a quite different treatment from all other cases. These are made uniform: the FFT descriptor passed in input is always used (before it was a bit but not always). Should be safe, nothing has changed in practice. Disadvantage: no more consistency check between declared grid and descriptor. Advantages: simpler; more uniformity between the three grids (and in case of more future grids); no more dependent upon fft_base modules via dffts and dfftp descriptors, that can now be moved where they should belong (i.e. to modules gvect, gvecs, containing G-vectors and indices) (I am not going to do this any time soon, though: it takes a lot of small changes everywhere) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11559 c92efa57-630b-4861-b058-cf58834340f0
2015-06-05 01:09:22 +08:00
IMPLICIT NONE
- FFT Modules replaced by FFTXlib git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11857 c92efa57-630b-4861-b058-cf58834340f0
2015-11-21 18:37:48 +08:00
INTEGER, PARAMETER :: DP = selected_real_kind(14,200)
FFT interface routines simplified. The "Box" case is treated separately, since it requires a quite different treatment from all other cases. These are made uniform: the FFT descriptor passed in input is always used (before it was a bit but not always). Should be safe, nothing has changed in practice. Disadvantage: no more consistency check between declared grid and descriptor. Advantages: simpler; more uniformity between the three grids (and in case of more future grids); no more dependent upon fft_base modules via dffts and dfftp descriptors, that can now be moved where they should belong (i.e. to modules gvect, gvecs, containing G-vectors and indices) (I am not going to do this any time soon, though: it takes a lot of small changes everywhere) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11559 c92efa57-630b-4861-b058-cf58834340f0
2015-06-05 01:09:22 +08:00
CHARACTER(LEN=*), INTENT(IN) :: grid_type
- real space grid initialization moved to fft_types module (it was acting only on descriptor variables, noneed to keep it into module) - name change: all function/variables named *_dlay_* renamed *_type_* for consistency - IMPORTANT: fft_type_allocate merged with real space grid initializaiton some other grid functions removed/merged with fft types. Since some initialization has been moved elseware there could be some SIDE EFFECT - In practice, now grid dimensions (nr1, nr2, nr3) comes with fft variable definition and variable allocation. NEXT: review of the initialization/setting of the fft parallelization - real space grid initialization subroutines moved to fft_types module (it was acting only on descriptor variables, no need to keep it in Modules) - name change: all function/variables named *_dlay_* renamed *_type_* for consistency - IMPORTANT: fft_type_allocate merged with real space grid initializaiton some other grid functions removed/merged with fft types. Since some initialization has been moved elseware there could be some SIDE EFFECT - In practice, now grid dimensions (nr1, nr2, nr3) comes with fft variable definition and variable allocation. NEXT: review of the initialization/setting of the fft parallelization git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12703 c92efa57-630b-4861-b058-cf58834340f0
2016-08-10 05:38:57 +08:00
TYPE(fft_type_descriptor), INTENT(IN) :: dfft
- Task groups variables moved form FFT type to a new data type git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12626 c92efa57-630b-4861-b058-cf58834340f0
2016-07-29 22:25:22 +08:00
TYPE(task_groups_descriptor), OPTIONAL, INTENT(IN) :: dtgs
FFT interface routines simplified. The "Box" case is treated separately, since it requires a quite different treatment from all other cases. These are made uniform: the FFT descriptor passed in input is always used (before it was a bit but not always). Should be safe, nothing has changed in practice. Disadvantage: no more consistency check between declared grid and descriptor. Advantages: simpler; more uniformity between the three grids (and in case of more future grids); no more dependent upon fft_base modules via dffts and dfftp descriptors, that can now be moved where they should belong (i.e. to modules gvect, gvecs, containing G-vectors and indices) (I am not going to do this any time soon, though: it takes a lot of small changes everywhere) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11559 c92efa57-630b-4861-b058-cf58834340f0
2015-06-05 01:09:22 +08:00
COMPLEX(DP) :: f(:)
END SUBROUTINE invfft_x
!
- small boxes fft variables placed in a separate datatype, and removed from fft type git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12671 c92efa57-630b-4861-b058-cf58834340f0
2016-08-06 17:09:42 +08:00
SUBROUTINE invfft_b( f, dfft, ia )
USE fft_smallbox_type, ONLY: fft_box_descriptor
FFT interface routines simplified. The "Box" case is treated separately, since it requires a quite different treatment from all other cases. These are made uniform: the FFT descriptor passed in input is always used (before it was a bit but not always). Should be safe, nothing has changed in practice. Disadvantage: no more consistency check between declared grid and descriptor. Advantages: simpler; more uniformity between the three grids (and in case of more future grids); no more dependent upon fft_base modules via dffts and dfftp descriptors, that can now be moved where they should belong (i.e. to modules gvect, gvecs, containing G-vectors and indices) (I am not going to do this any time soon, though: it takes a lot of small changes everywhere) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11559 c92efa57-630b-4861-b058-cf58834340f0
2015-06-05 01:09:22 +08:00
IMPLICIT NONE
- FFT Modules replaced by FFTXlib git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11857 c92efa57-630b-4861-b058-cf58834340f0
2015-11-21 18:37:48 +08:00
INTEGER, PARAMETER :: DP = selected_real_kind(14,200)
FFT interface routines simplified. The "Box" case is treated separately, since it requires a quite different treatment from all other cases. These are made uniform: the FFT descriptor passed in input is always used (before it was a bit but not always). Should be safe, nothing has changed in practice. Disadvantage: no more consistency check between declared grid and descriptor. Advantages: simpler; more uniformity between the three grids (and in case of more future grids); no more dependent upon fft_base modules via dffts and dfftp descriptors, that can now be moved where they should belong (i.e. to modules gvect, gvecs, containing G-vectors and indices) (I am not going to do this any time soon, though: it takes a lot of small changes everywhere) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11559 c92efa57-630b-4861-b058-cf58834340f0
2015-06-05 01:09:22 +08:00
INTEGER, INTENT(IN) :: ia
- small boxes fft variables placed in a separate datatype, and removed from fft type git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12671 c92efa57-630b-4861-b058-cf58834340f0
2016-08-06 17:09:42 +08:00
TYPE(fft_box_descriptor), INTENT(IN) :: dfft
FFT interface routines simplified. The "Box" case is treated separately, since it requires a quite different treatment from all other cases. These are made uniform: the FFT descriptor passed in input is always used (before it was a bit but not always). Should be safe, nothing has changed in practice. Disadvantage: no more consistency check between declared grid and descriptor. Advantages: simpler; more uniformity between the three grids (and in case of more future grids); no more dependent upon fft_base modules via dffts and dfftp descriptors, that can now be moved where they should belong (i.e. to modules gvect, gvecs, containing G-vectors and indices) (I am not going to do this any time soon, though: it takes a lot of small changes everywhere) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11559 c92efa57-630b-4861-b058-cf58834340f0
2015-06-05 01:09:22 +08:00
COMPLEX(DP) :: f(:)
END SUBROUTINE invfft_b
END INTERFACE
INTERFACE fwfft
- Task groups variables moved form FFT type to a new data type git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12626 c92efa57-630b-4861-b058-cf58834340f0
2016-07-29 22:25:22 +08:00
SUBROUTINE fwfft_x( grid_type, f, dfft, dtgs )
- real space grid initialization moved to fft_types module (it was acting only on descriptor variables, noneed to keep it into module) - name change: all function/variables named *_dlay_* renamed *_type_* for consistency - IMPORTANT: fft_type_allocate merged with real space grid initializaiton some other grid functions removed/merged with fft types. Since some initialization has been moved elseware there could be some SIDE EFFECT - In practice, now grid dimensions (nr1, nr2, nr3) comes with fft variable definition and variable allocation. NEXT: review of the initialization/setting of the fft parallelization - real space grid initialization subroutines moved to fft_types module (it was acting only on descriptor variables, no need to keep it in Modules) - name change: all function/variables named *_dlay_* renamed *_type_* for consistency - IMPORTANT: fft_type_allocate merged with real space grid initializaiton some other grid functions removed/merged with fft types. Since some initialization has been moved elseware there could be some SIDE EFFECT - In practice, now grid dimensions (nr1, nr2, nr3) comes with fft variable definition and variable allocation. NEXT: review of the initialization/setting of the fft parallelization git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12703 c92efa57-630b-4861-b058-cf58834340f0
2016-08-10 05:38:57 +08:00
USE fft_types, ONLY: fft_type_descriptor
- Task groups variables moved form FFT type to a new data type git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12626 c92efa57-630b-4861-b058-cf58834340f0
2016-07-29 22:25:22 +08:00
USE task_groups, ONLY: task_groups_descriptor
FFT interface routines simplified. The "Box" case is treated separately, since it requires a quite different treatment from all other cases. These are made uniform: the FFT descriptor passed in input is always used (before it was a bit but not always). Should be safe, nothing has changed in practice. Disadvantage: no more consistency check between declared grid and descriptor. Advantages: simpler; more uniformity between the three grids (and in case of more future grids); no more dependent upon fft_base modules via dffts and dfftp descriptors, that can now be moved where they should belong (i.e. to modules gvect, gvecs, containing G-vectors and indices) (I am not going to do this any time soon, though: it takes a lot of small changes everywhere) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11559 c92efa57-630b-4861-b058-cf58834340f0
2015-06-05 01:09:22 +08:00
IMPLICIT NONE
- FFT Modules replaced by FFTXlib git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11857 c92efa57-630b-4861-b058-cf58834340f0
2015-11-21 18:37:48 +08:00
INTEGER, PARAMETER :: DP = selected_real_kind(14,200)
FFT interface routines simplified. The "Box" case is treated separately, since it requires a quite different treatment from all other cases. These are made uniform: the FFT descriptor passed in input is always used (before it was a bit but not always). Should be safe, nothing has changed in practice. Disadvantage: no more consistency check between declared grid and descriptor. Advantages: simpler; more uniformity between the three grids (and in case of more future grids); no more dependent upon fft_base modules via dffts and dfftp descriptors, that can now be moved where they should belong (i.e. to modules gvect, gvecs, containing G-vectors and indices) (I am not going to do this any time soon, though: it takes a lot of small changes everywhere) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11559 c92efa57-630b-4861-b058-cf58834340f0
2015-06-05 01:09:22 +08:00
CHARACTER(LEN=*), INTENT(IN) :: grid_type
- real space grid initialization moved to fft_types module (it was acting only on descriptor variables, noneed to keep it into module) - name change: all function/variables named *_dlay_* renamed *_type_* for consistency - IMPORTANT: fft_type_allocate merged with real space grid initializaiton some other grid functions removed/merged with fft types. Since some initialization has been moved elseware there could be some SIDE EFFECT - In practice, now grid dimensions (nr1, nr2, nr3) comes with fft variable definition and variable allocation. NEXT: review of the initialization/setting of the fft parallelization - real space grid initialization subroutines moved to fft_types module (it was acting only on descriptor variables, no need to keep it in Modules) - name change: all function/variables named *_dlay_* renamed *_type_* for consistency - IMPORTANT: fft_type_allocate merged with real space grid initializaiton some other grid functions removed/merged with fft types. Since some initialization has been moved elseware there could be some SIDE EFFECT - In practice, now grid dimensions (nr1, nr2, nr3) comes with fft variable definition and variable allocation. NEXT: review of the initialization/setting of the fft parallelization git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12703 c92efa57-630b-4861-b058-cf58834340f0
2016-08-10 05:38:57 +08:00
TYPE(fft_type_descriptor), INTENT(IN) :: dfft
- Task groups variables moved form FFT type to a new data type git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12626 c92efa57-630b-4861-b058-cf58834340f0
2016-07-29 22:25:22 +08:00
TYPE(task_groups_descriptor), OPTIONAL, INTENT(IN) :: dtgs
FFT interface routines simplified. The "Box" case is treated separately, since it requires a quite different treatment from all other cases. These are made uniform: the FFT descriptor passed in input is always used (before it was a bit but not always). Should be safe, nothing has changed in practice. Disadvantage: no more consistency check between declared grid and descriptor. Advantages: simpler; more uniformity between the three grids (and in case of more future grids); no more dependent upon fft_base modules via dffts and dfftp descriptors, that can now be moved where they should belong (i.e. to modules gvect, gvecs, containing G-vectors and indices) (I am not going to do this any time soon, though: it takes a lot of small changes everywhere) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11559 c92efa57-630b-4861-b058-cf58834340f0
2015-06-05 01:09:22 +08:00
COMPLEX(DP) :: f(:)
END SUBROUTINE fwfft_x
END INTERFACE
END MODULE fft_interfaces
!=---------------------------------------------------------------------------=!
Several occurences of real(8) etc converted to real(dp) etc. Routines and interfaces for fwftt, invfft moved from CPV/ to/ Modules/fft_interfaces.f90. This will be used soon everywhere in place of calls to cft3, cft3s git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7018 c92efa57-630b-4861-b058-cf58834340f0
2010-08-26 12:23:46 +08:00
!
Update documentation (removed old doc/). git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11880 c92efa57-630b-4861-b058-cf58834340f0
2015-12-01 04:32:31 +08:00
!=---------------------------------------------------------------------------=!
- Task groups variables moved form FFT type to a new data type git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12626 c92efa57-630b-4861-b058-cf58834340f0
2016-07-29 22:25:22 +08:00
SUBROUTINE invfft_x( grid_type, f, dfft, dtgs )
Update documentation (removed old doc/). git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11880 c92efa57-630b-4861-b058-cf58834340f0
2015-12-01 04:32:31 +08:00
!! Compute G-space to R-space for a specific grid type
!!
!! **grid_type = 'Dense'** :
!! inverse fourier transform of potentials and charge density f
!! on the dense grid . On output, f is overwritten
!!
!! **grid_type = 'Smooth'** :
!! inverse fourier transform of potentials and charge density f
!! on the smooth grid . On output, f is overwritten
!!
!! **grid_type = 'Wave'** :
!! inverse fourier transform of wave functions f
!! on the smooth grid . On output, f is overwritten
!!
!! **grid_type = 'Custom'** :
!! inverse fourier transform of potentials and charge density f
!! on a custom grid. On output, f is overwritten
!!
!! **grid_type = 'CustomWave'** :
!! inverse fourier transform of wave functions f
!! on a custom grid. On output, f is overwritten
!!
!! **dfft = FFT descriptor**, IMPORTANT NOTICE: grid is specified only by dfft.
!! No check is performed on the correspondence between dfft and grid_type.
!! grid_type is now used only to distinguish cases 'Wave' / 'CustomWave'
!! from all other cases
- FFT Modules replaced by FFTXlib git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11857 c92efa57-630b-4861-b058-cf58834340f0
2015-11-21 18:37:48 +08:00
USE fft_scalar, ONLY: cfft3d, cfft3ds
USE fft_smallbox, ONLY: cft_b, cft_b_omp
FFT interface routines simplified. The "Box" case is treated separately, since it requires a quite different treatment from all other cases. These are made uniform: the FFT descriptor passed in input is always used (before it was a bit but not always). Should be safe, nothing has changed in practice. Disadvantage: no more consistency check between declared grid and descriptor. Advantages: simpler; more uniformity between the three grids (and in case of more future grids); no more dependent upon fft_base modules via dffts and dfftp descriptors, that can now be moved where they should belong (i.e. to modules gvect, gvecs, containing G-vectors and indices) (I am not going to do this any time soon, though: it takes a lot of small changes everywhere) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11559 c92efa57-630b-4861-b058-cf58834340f0
2015-06-05 01:09:22 +08:00
USE fft_parallel, ONLY: tg_cft3s
- real space grid initialization moved to fft_types module (it was acting only on descriptor variables, noneed to keep it into module) - name change: all function/variables named *_dlay_* renamed *_type_* for consistency - IMPORTANT: fft_type_allocate merged with real space grid initializaiton some other grid functions removed/merged with fft types. Since some initialization has been moved elseware there could be some SIDE EFFECT - In practice, now grid dimensions (nr1, nr2, nr3) comes with fft variable definition and variable allocation. NEXT: review of the initialization/setting of the fft parallelization - real space grid initialization subroutines moved to fft_types module (it was acting only on descriptor variables, no need to keep it in Modules) - name change: all function/variables named *_dlay_* renamed *_type_* for consistency - IMPORTANT: fft_type_allocate merged with real space grid initializaiton some other grid functions removed/merged with fft types. Since some initialization has been moved elseware there could be some SIDE EFFECT - In practice, now grid dimensions (nr1, nr2, nr3) comes with fft variable definition and variable allocation. NEXT: review of the initialization/setting of the fft parallelization git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12703 c92efa57-630b-4861-b058-cf58834340f0
2016-08-10 05:38:57 +08:00
USE fft_types, ONLY: fft_type_descriptor
- Task groups variables moved form FFT type to a new data type git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12626 c92efa57-630b-4861-b058-cf58834340f0
2016-07-29 22:25:22 +08:00
USE task_groups, ONLY: task_groups_descriptor
FFT interface routines simplified. The "Box" case is treated separately, since it requires a quite different treatment from all other cases. These are made uniform: the FFT descriptor passed in input is always used (before it was a bit but not always). Should be safe, nothing has changed in practice. Disadvantage: no more consistency check between declared grid and descriptor. Advantages: simpler; more uniformity between the three grids (and in case of more future grids); no more dependent upon fft_base modules via dffts and dfftp descriptors, that can now be moved where they should belong (i.e. to modules gvect, gvecs, containing G-vectors and indices) (I am not going to do this any time soon, though: it takes a lot of small changes everywhere) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11559 c92efa57-630b-4861-b058-cf58834340f0
2015-06-05 01:09:22 +08:00
IMPLICIT NONE
- FFT Modules replaced by FFTXlib git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11857 c92efa57-630b-4861-b058-cf58834340f0
2015-11-21 18:37:48 +08:00
INTEGER, PARAMETER :: DP = selected_real_kind(14,200)
- real space grid initialization moved to fft_types module (it was acting only on descriptor variables, noneed to keep it into module) - name change: all function/variables named *_dlay_* renamed *_type_* for consistency - IMPORTANT: fft_type_allocate merged with real space grid initializaiton some other grid functions removed/merged with fft types. Since some initialization has been moved elseware there could be some SIDE EFFECT - In practice, now grid dimensions (nr1, nr2, nr3) comes with fft variable definition and variable allocation. NEXT: review of the initialization/setting of the fft parallelization - real space grid initialization subroutines moved to fft_types module (it was acting only on descriptor variables, no need to keep it in Modules) - name change: all function/variables named *_dlay_* renamed *_type_* for consistency - IMPORTANT: fft_type_allocate merged with real space grid initializaiton some other grid functions removed/merged with fft types. Since some initialization has been moved elseware there could be some SIDE EFFECT - In practice, now grid dimensions (nr1, nr2, nr3) comes with fft variable definition and variable allocation. NEXT: review of the initialization/setting of the fft parallelization git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12703 c92efa57-630b-4861-b058-cf58834340f0
2016-08-10 05:38:57 +08:00
TYPE(fft_type_descriptor), INTENT(IN) :: dfft
FFT interface routines simplified. The "Box" case is treated separately, since it requires a quite different treatment from all other cases. These are made uniform: the FFT descriptor passed in input is always used (before it was a bit but not always). Should be safe, nothing has changed in practice. Disadvantage: no more consistency check between declared grid and descriptor. Advantages: simpler; more uniformity between the three grids (and in case of more future grids); no more dependent upon fft_base modules via dffts and dfftp descriptors, that can now be moved where they should belong (i.e. to modules gvect, gvecs, containing G-vectors and indices) (I am not going to do this any time soon, though: it takes a lot of small changes everywhere) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11559 c92efa57-630b-4861-b058-cf58834340f0
2015-06-05 01:09:22 +08:00
CHARACTER(LEN=*), INTENT(IN) :: grid_type
COMPLEX(DP) :: f(:)
- Task groups variables moved form FFT type to a new data type git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12626 c92efa57-630b-4861-b058-cf58834340f0
2016-07-29 22:25:22 +08:00
TYPE(task_groups_descriptor), OPTIONAL, INTENT(IN) :: dtgs
FFT interface routines simplified. The "Box" case is treated separately, since it requires a quite different treatment from all other cases. These are made uniform: the FFT descriptor passed in input is always used (before it was a bit but not always). Should be safe, nothing has changed in practice. Disadvantage: no more consistency check between declared grid and descriptor. Advantages: simpler; more uniformity between the three grids (and in case of more future grids); no more dependent upon fft_base modules via dffts and dfftp descriptors, that can now be moved where they should belong (i.e. to modules gvect, gvecs, containing G-vectors and indices) (I am not going to do this any time soon, though: it takes a lot of small changes everywhere) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11559 c92efa57-630b-4861-b058-cf58834340f0
2015-06-05 01:09:22 +08:00
!
IF( grid_type == 'Dense' ) THEN
CALL start_clock( 'fft' )
ELSE IF( grid_type == 'Smooth' ) THEN
CALL start_clock( 'ffts' )
ELSE IF( grid_type == 'Wave' ) THEN
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
- FFT Modules replaced by FFTXlib git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11857 c92efa57-630b-4861-b058-cf58834340f0
2015-11-21 18:37:48 +08:00
CALL fftx_error__( ' invfft ', ' unknown grid: '//grid_type , 1 )
FFT interface routines simplified. The "Box" case is treated separately, since it requires a quite different treatment from all other cases. These are made uniform: the FFT descriptor passed in input is always used (before it was a bit but not always). Should be safe, nothing has changed in practice. Disadvantage: no more consistency check between declared grid and descriptor. Advantages: simpler; more uniformity between the three grids (and in case of more future grids); no more dependent upon fft_base modules via dffts and dfftp descriptors, that can now be moved where they should belong (i.e. to modules gvect, gvecs, containing G-vectors and indices) (I am not going to do this any time soon, though: it takes a lot of small changes everywhere) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11559 c92efa57-630b-4861-b058-cf58834340f0
2015-06-05 01:09:22 +08:00
END IF
Several occurences of real(8) etc converted to real(dp) etc. Routines and interfaces for fwftt, invfft moved from CPV/ to/ Modules/fft_interfaces.f90. This will be used soon everywhere in place of calls to cft3, cft3s git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7018 c92efa57-630b-4861-b058-cf58834340f0
2010-08-26 12:23:46 +08:00
- FFT Modules replaced by FFTXlib git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11857 c92efa57-630b-4861-b058-cf58834340f0
2015-11-21 18:37:48 +08:00
#if defined(__MPI) && !defined __USE_3D_FFT
FFT interface routines simplified. The "Box" case is treated separately, since it requires a quite different treatment from all other cases. These are made uniform: the FFT descriptor passed in input is always used (before it was a bit but not always). Should be safe, nothing has changed in practice. Disadvantage: no more consistency check between declared grid and descriptor. Advantages: simpler; more uniformity between the three grids (and in case of more future grids); no more dependent upon fft_base modules via dffts and dfftp descriptors, that can now be moved where they should belong (i.e. to modules gvect, gvecs, containing G-vectors and indices) (I am not going to do this any time soon, though: it takes a lot of small changes everywhere) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11559 c92efa57-630b-4861-b058-cf58834340f0
2015-06-05 01:09:22 +08:00
IF( grid_type == 'Dense' .OR. grid_type == 'Smooth' .OR. &
grid_type == 'Custom' ) THEN
CALL tg_cft3s( f, dfft, 1 )
ELSE IF( grid_type == 'Wave' .OR. grid_type == 'CustomWave' ) THEN
- Task groups variables moved form FFT type to a new data type git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12626 c92efa57-630b-4861-b058-cf58834340f0
2016-07-29 22:25:22 +08:00
IF( PRESENT( dtgs ) ) THEN
- logical flag have_task_groups removed from FFT type. - FFT type now do not have any information about task group: no need to temporary change the value of variable... - When task group are not needed symple do not use "dtgs" data type - FFT interfaces called with FFT datatype ONLY, do not perform task groups trics any longer, this should simply thing a bit.... git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12628 c92efa57-630b-4861-b058-cf58834340f0
2016-07-30 00:37:19 +08:00
CALL tg_cft3s( f, dfft, 2, dtgs )
- Task groups variables moved form FFT type to a new data type git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12626 c92efa57-630b-4861-b058-cf58834340f0
2016-07-29 22:25:22 +08:00
ELSE
CALL tg_cft3s( f, dfft, 2 )
END IF
FFT interface routines simplified. The "Box" case is treated separately, since it requires a quite different treatment from all other cases. These are made uniform: the FFT descriptor passed in input is always used (before it was a bit but not always). Should be safe, nothing has changed in practice. Disadvantage: no more consistency check between declared grid and descriptor. Advantages: simpler; more uniformity between the three grids (and in case of more future grids); no more dependent upon fft_base modules via dffts and dfftp descriptors, that can now be moved where they should belong (i.e. to modules gvect, gvecs, containing G-vectors and indices) (I am not going to do this any time soon, though: it takes a lot of small changes everywhere) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11559 c92efa57-630b-4861-b058-cf58834340f0
2015-06-05 01:09:22 +08:00
END IF
Several occurences of real(8) etc converted to real(dp) etc. Routines and interfaces for fwftt, invfft moved from CPV/ to/ Modules/fft_interfaces.f90. This will be used soon everywhere in place of calls to cft3, cft3s git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7018 c92efa57-630b-4861-b058-cf58834340f0
2010-08-26 12:23:46 +08:00
#else
FFT interface routines simplified. The "Box" case is treated separately, since it requires a quite different treatment from all other cases. These are made uniform: the FFT descriptor passed in input is always used (before it was a bit but not always). Should be safe, nothing has changed in practice. Disadvantage: no more consistency check between declared grid and descriptor. Advantages: simpler; more uniformity between the three grids (and in case of more future grids); no more dependent upon fft_base modules via dffts and dfftp descriptors, that can now be moved where they should belong (i.e. to modules gvect, gvecs, containing G-vectors and indices) (I am not going to do this any time soon, though: it takes a lot of small changes everywhere) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11559 c92efa57-630b-4861-b058-cf58834340f0
2015-06-05 01:09:22 +08:00
IF( grid_type == 'Dense' .OR. grid_type == 'Smooth' .OR. &
grid_type == 'Custom' ) THEN
CALL cfft3d( f, dfft%nr1, dfft%nr2, dfft%nr3, &
dfft%nr1x,dfft%nr2x,dfft%nr3x, 1)
ELSE IF( grid_type == 'Wave' .OR. grid_type == 'CustomWave' ) THEN
Several occurences of real(8) etc converted to real(dp) etc. Routines and interfaces for fwftt, invfft moved from CPV/ to/ Modules/fft_interfaces.f90. This will be used soon everywhere in place of calls to cft3, cft3s git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7018 c92efa57-630b-4861-b058-cf58834340f0
2010-08-26 12:23:46 +08:00
- FFT Modules replaced by FFTXlib git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11857 c92efa57-630b-4861-b058-cf58834340f0
2015-11-21 18:37:48 +08:00
#if defined(__MPI) && defined __USE_3D_FFT
FFT interface routines simplified. The "Box" case is treated separately, since it requires a quite different treatment from all other cases. These are made uniform: the FFT descriptor passed in input is always used (before it was a bit but not always). Should be safe, nothing has changed in practice. Disadvantage: no more consistency check between declared grid and descriptor. Advantages: simpler; more uniformity between the three grids (and in case of more future grids); no more dependent upon fft_base modules via dffts and dfftp descriptors, that can now be moved where they should belong (i.e. to modules gvect, gvecs, containing G-vectors and indices) (I am not going to do this any time soon, though: it takes a lot of small changes everywhere) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11559 c92efa57-630b-4861-b058-cf58834340f0
2015-06-05 01:09:22 +08:00
CALL cfft3d( f, dfft%nr1, dfft%nr2, dfft%nr3, &
dfft%nr1x,dfft%nr2x,dfft%nr3x, 1)
Option -D__USE_3D_FFT wasn't working any longer git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7519 c92efa57-630b-4861-b058-cf58834340f0
2011-02-23 23:43:14 +08:00
#else
FFT interface routines simplified. The "Box" case is treated separately, since it requires a quite different treatment from all other cases. These are made uniform: the FFT descriptor passed in input is always used (before it was a bit but not always). Should be safe, nothing has changed in practice. Disadvantage: no more consistency check between declared grid and descriptor. Advantages: simpler; more uniformity between the three grids (and in case of more future grids); no more dependent upon fft_base modules via dffts and dfftp descriptors, that can now be moved where they should belong (i.e. to modules gvect, gvecs, containing G-vectors and indices) (I am not going to do this any time soon, though: it takes a lot of small changes everywhere) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11559 c92efa57-630b-4861-b058-cf58834340f0
2015-06-05 01:09:22 +08:00
CALL cfft3ds( f, dfft%nr1, dfft%nr2, dfft%nr3, &
dfft%nr1x,dfft%nr2x,dfft%nr3x, 1, &
dfft%isind, dfft%iplw )
Option -D__USE_3D_FFT wasn't working any longer git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7519 c92efa57-630b-4861-b058-cf58834340f0
2011-02-23 23:43:14 +08:00
#endif
FFT interface routines simplified. The "Box" case is treated separately, since it requires a quite different treatment from all other cases. These are made uniform: the FFT descriptor passed in input is always used (before it was a bit but not always). Should be safe, nothing has changed in practice. Disadvantage: no more consistency check between declared grid and descriptor. Advantages: simpler; more uniformity between the three grids (and in case of more future grids); no more dependent upon fft_base modules via dffts and dfftp descriptors, that can now be moved where they should belong (i.e. to modules gvect, gvecs, containing G-vectors and indices) (I am not going to do this any time soon, though: it takes a lot of small changes everywhere) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11559 c92efa57-630b-4861-b058-cf58834340f0
2015-06-05 01:09:22 +08:00
END IF
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
2011-12-14 02:52:33 +08:00
#endif
FFT interface routines simplified. The "Box" case is treated separately, since it requires a quite different treatment from all other cases. These are made uniform: the FFT descriptor passed in input is always used (before it was a bit but not always). Should be safe, nothing has changed in practice. Disadvantage: no more consistency check between declared grid and descriptor. Advantages: simpler; more uniformity between the three grids (and in case of more future grids); no more dependent upon fft_base modules via dffts and dfftp descriptors, that can now be moved where they should belong (i.e. to modules gvect, gvecs, containing G-vectors and indices) (I am not going to do this any time soon, though: it takes a lot of small changes everywhere) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11559 c92efa57-630b-4861-b058-cf58834340f0
2015-06-05 01:09:22 +08:00
IF( grid_type == 'Dense' ) THEN
CALL stop_clock( 'fft' )
ELSE IF( grid_type == 'Smooth' ) THEN
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
END SUBROUTINE invfft_x
Update documentation (removed old doc/). git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11880 c92efa57-630b-4861-b058-cf58834340f0
2015-12-01 04:32:31 +08:00
!=---------------------------------------------------------------------------=!
!
!=---------------------------------------------------------------------------=!
- Task groups variables moved form FFT type to a new data type git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12626 c92efa57-630b-4861-b058-cf58834340f0
2016-07-29 22:25:22 +08:00
SUBROUTINE fwfft_x( grid_type, f, dfft, dtgs )
Update documentation (removed old doc/). git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11880 c92efa57-630b-4861-b058-cf58834340f0
2015-12-01 04:32:31 +08:00
!! Compute R-space to G-space for a specific grid type
!!
!! **grid_type = 'Dense'**
!! forward fourier transform of potentials and charge density f
!! on the dense grid . On output, f is overwritten
!!
!! **grid_type = 'Smooth'**
!! forward fourier transform of potentials and charge density f
!! on the smooth grid . On output, f is overwritten
!!
!! **grid_type = 'Wave'**
!! forward fourier transform of wave functions f
!! on the smooth grid . On output, f is overwritten
!!
!! **grid_type = 'Custom'**
!! forward fourier transform of potentials and charge density f
!! on a custom grid . On output, f is overwritten
!!
!! **grid_type = 'CustomWave'**
!! forward fourier transform of wave functions
!! on a custom grid . On output, f is overwritten
!!
!! **dfft = FFT descriptor**, IMPORTANT NOTICE: grid is specified only by dfft.
!! No check is performed on the correspondence between dfft and grid_type.
!! grid_type is now used only to distinguish cases 'Wave' / 'CustomWave'
!! from all other cases
FFT interface routines simplified. The "Box" case is treated separately, since it requires a quite different treatment from all other cases. These are made uniform: the FFT descriptor passed in input is always used (before it was a bit but not always). Should be safe, nothing has changed in practice. Disadvantage: no more consistency check between declared grid and descriptor. Advantages: simpler; more uniformity between the three grids (and in case of more future grids); no more dependent upon fft_base modules via dffts and dfftp descriptors, that can now be moved where they should belong (i.e. to modules gvect, gvecs, containing G-vectors and indices) (I am not going to do this any time soon, though: it takes a lot of small changes everywhere) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11559 c92efa57-630b-4861-b058-cf58834340f0
2015-06-05 01:09:22 +08:00
USE fft_scalar, ONLY: cfft3d, cfft3ds
USE fft_parallel, ONLY: tg_cft3s
- real space grid initialization moved to fft_types module (it was acting only on descriptor variables, noneed to keep it into module) - name change: all function/variables named *_dlay_* renamed *_type_* for consistency - IMPORTANT: fft_type_allocate merged with real space grid initializaiton some other grid functions removed/merged with fft types. Since some initialization has been moved elseware there could be some SIDE EFFECT - In practice, now grid dimensions (nr1, nr2, nr3) comes with fft variable definition and variable allocation. NEXT: review of the initialization/setting of the fft parallelization - real space grid initialization subroutines moved to fft_types module (it was acting only on descriptor variables, no need to keep it in Modules) - name change: all function/variables named *_dlay_* renamed *_type_* for consistency - IMPORTANT: fft_type_allocate merged with real space grid initializaiton some other grid functions removed/merged with fft types. Since some initialization has been moved elseware there could be some SIDE EFFECT - In practice, now grid dimensions (nr1, nr2, nr3) comes with fft variable definition and variable allocation. NEXT: review of the initialization/setting of the fft parallelization git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12703 c92efa57-630b-4861-b058-cf58834340f0
2016-08-10 05:38:57 +08:00
USE fft_types, ONLY: fft_type_descriptor
- Task groups variables moved form FFT type to a new data type git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12626 c92efa57-630b-4861-b058-cf58834340f0
2016-07-29 22:25:22 +08:00
USE task_groups, ONLY: task_groups_descriptor
FFT interface routines simplified. The "Box" case is treated separately, since it requires a quite different treatment from all other cases. These are made uniform: the FFT descriptor passed in input is always used (before it was a bit but not always). Should be safe, nothing has changed in practice. Disadvantage: no more consistency check between declared grid and descriptor. Advantages: simpler; more uniformity between the three grids (and in case of more future grids); no more dependent upon fft_base modules via dffts and dfftp descriptors, that can now be moved where they should belong (i.e. to modules gvect, gvecs, containing G-vectors and indices) (I am not going to do this any time soon, though: it takes a lot of small changes everywhere) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11559 c92efa57-630b-4861-b058-cf58834340f0
2015-06-05 01:09:22 +08:00
IMPLICIT NONE
- FFT Modules replaced by FFTXlib git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11857 c92efa57-630b-4861-b058-cf58834340f0
2015-11-21 18:37:48 +08:00
INTEGER, PARAMETER :: DP = selected_real_kind(14,200)
- real space grid initialization moved to fft_types module (it was acting only on descriptor variables, noneed to keep it into module) - name change: all function/variables named *_dlay_* renamed *_type_* for consistency - IMPORTANT: fft_type_allocate merged with real space grid initializaiton some other grid functions removed/merged with fft types. Since some initialization has been moved elseware there could be some SIDE EFFECT - In practice, now grid dimensions (nr1, nr2, nr3) comes with fft variable definition and variable allocation. NEXT: review of the initialization/setting of the fft parallelization - real space grid initialization subroutines moved to fft_types module (it was acting only on descriptor variables, no need to keep it in Modules) - name change: all function/variables named *_dlay_* renamed *_type_* for consistency - IMPORTANT: fft_type_allocate merged with real space grid initializaiton some other grid functions removed/merged with fft types. Since some initialization has been moved elseware there could be some SIDE EFFECT - In practice, now grid dimensions (nr1, nr2, nr3) comes with fft variable definition and variable allocation. NEXT: review of the initialization/setting of the fft parallelization git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12703 c92efa57-630b-4861-b058-cf58834340f0
2016-08-10 05:38:57 +08:00
TYPE(fft_type_descriptor), INTENT(IN) :: dfft
FFT interface routines simplified. The "Box" case is treated separately, since it requires a quite different treatment from all other cases. These are made uniform: the FFT descriptor passed in input is always used (before it was a bit but not always). Should be safe, nothing has changed in practice. Disadvantage: no more consistency check between declared grid and descriptor. Advantages: simpler; more uniformity between the three grids (and in case of more future grids); no more dependent upon fft_base modules via dffts and dfftp descriptors, that can now be moved where they should belong (i.e. to modules gvect, gvecs, containing G-vectors and indices) (I am not going to do this any time soon, though: it takes a lot of small changes everywhere) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11559 c92efa57-630b-4861-b058-cf58834340f0
2015-06-05 01:09:22 +08:00
CHARACTER(LEN=*), INTENT(IN) :: grid_type
COMPLEX(DP) :: f(:)
- Task groups variables moved form FFT type to a new data type git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12626 c92efa57-630b-4861-b058-cf58834340f0
2016-07-29 22:25:22 +08:00
TYPE(task_groups_descriptor), OPTIONAL, INTENT(IN) :: dtgs
FFT interface routines simplified. The "Box" case is treated separately, since it requires a quite different treatment from all other cases. These are made uniform: the FFT descriptor passed in input is always used (before it was a bit but not always). Should be safe, nothing has changed in practice. Disadvantage: no more consistency check between declared grid and descriptor. Advantages: simpler; more uniformity between the three grids (and in case of more future grids); no more dependent upon fft_base modules via dffts and dfftp descriptors, that can now be moved where they should belong (i.e. to modules gvect, gvecs, containing G-vectors and indices) (I am not going to do this any time soon, though: it takes a lot of small changes everywhere) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11559 c92efa57-630b-4861-b058-cf58834340f0
2015-06-05 01:09:22 +08:00
IF( grid_type == 'Dense' ) THEN
CALL start_clock( 'fft' )
ELSE IF( grid_type == 'Smooth' ) THEN
CALL start_clock( 'ffts' )
ELSE IF( grid_type == 'Wave' ) THEN
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
- FFT Modules replaced by FFTXlib git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11857 c92efa57-630b-4861-b058-cf58834340f0
2015-11-21 18:37:48 +08:00
CALL fftx_error__( ' fwfft ', ' unknown grid: '//grid_type , 1 )
FFT interface routines simplified. The "Box" case is treated separately, since it requires a quite different treatment from all other cases. These are made uniform: the FFT descriptor passed in input is always used (before it was a bit but not always). Should be safe, nothing has changed in practice. Disadvantage: no more consistency check between declared grid and descriptor. Advantages: simpler; more uniformity between the three grids (and in case of more future grids); no more dependent upon fft_base modules via dffts and dfftp descriptors, that can now be moved where they should belong (i.e. to modules gvect, gvecs, containing G-vectors and indices) (I am not going to do this any time soon, though: it takes a lot of small changes everywhere) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11559 c92efa57-630b-4861-b058-cf58834340f0
2015-06-05 01:09:22 +08:00
END IF
- FFT Modules replaced by FFTXlib git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11857 c92efa57-630b-4861-b058-cf58834340f0
2015-11-21 18:37:48 +08:00
#if defined(__MPI) && !defined(__USE_3D_FFT)
FFT interface routines simplified. The "Box" case is treated separately, since it requires a quite different treatment from all other cases. These are made uniform: the FFT descriptor passed in input is always used (before it was a bit but not always). Should be safe, nothing has changed in practice. Disadvantage: no more consistency check between declared grid and descriptor. Advantages: simpler; more uniformity between the three grids (and in case of more future grids); no more dependent upon fft_base modules via dffts and dfftp descriptors, that can now be moved where they should belong (i.e. to modules gvect, gvecs, containing G-vectors and indices) (I am not going to do this any time soon, though: it takes a lot of small changes everywhere) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11559 c92efa57-630b-4861-b058-cf58834340f0
2015-06-05 01:09:22 +08:00
IF( grid_type == 'Dense' .OR. grid_type == 'Smooth' .OR. &
grid_type == 'Custom' ) THEN
CALL tg_cft3s(f,dfft,-1)
ELSE IF( grid_type == 'Wave' .OR. grid_type == 'CustomWave' ) THEN
- Task groups variables moved form FFT type to a new data type git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12626 c92efa57-630b-4861-b058-cf58834340f0
2016-07-29 22:25:22 +08:00
IF( PRESENT( dtgs ) ) THEN
- logical flag have_task_groups removed from FFT type. - FFT type now do not have any information about task group: no need to temporary change the value of variable... - When task group are not needed symple do not use "dtgs" data type - FFT interfaces called with FFT datatype ONLY, do not perform task groups trics any longer, this should simply thing a bit.... git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12628 c92efa57-630b-4861-b058-cf58834340f0
2016-07-30 00:37:19 +08:00
CALL tg_cft3s(f,dfft,-2, dtgs )
- Task groups variables moved form FFT type to a new data type git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12626 c92efa57-630b-4861-b058-cf58834340f0
2016-07-29 22:25:22 +08:00
ELSE
CALL tg_cft3s(f,dfft,-2 )
END IF
FFT interface routines simplified. The "Box" case is treated separately, since it requires a quite different treatment from all other cases. These are made uniform: the FFT descriptor passed in input is always used (before it was a bit but not always). Should be safe, nothing has changed in practice. Disadvantage: no more consistency check between declared grid and descriptor. Advantages: simpler; more uniformity between the three grids (and in case of more future grids); no more dependent upon fft_base modules via dffts and dfftp descriptors, that can now be moved where they should belong (i.e. to modules gvect, gvecs, containing G-vectors and indices) (I am not going to do this any time soon, though: it takes a lot of small changes everywhere) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11559 c92efa57-630b-4861-b058-cf58834340f0
2015-06-05 01:09:22 +08:00
END IF
#else
IF( grid_type == 'Dense' .OR. grid_type == 'Smooth' .OR. &
grid_type == 'Custom' ) THEN
CALL cfft3d( f, dfft%nr1, dfft%nr2, dfft%nr3, &
dfft%nr1x,dfft%nr2x,dfft%nr3x, -1)
ELSE IF( grid_type == 'Wave' .OR. grid_type == 'CustomWave' ) THEN
- FFT Modules replaced by FFTXlib git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11857 c92efa57-630b-4861-b058-cf58834340f0
2015-11-21 18:37:48 +08:00
#if defined(__MPI) && defined(__USE_3D_FFT)
FFT interface routines simplified. The "Box" case is treated separately, since it requires a quite different treatment from all other cases. These are made uniform: the FFT descriptor passed in input is always used (before it was a bit but not always). Should be safe, nothing has changed in practice. Disadvantage: no more consistency check between declared grid and descriptor. Advantages: simpler; more uniformity between the three grids (and in case of more future grids); no more dependent upon fft_base modules via dffts and dfftp descriptors, that can now be moved where they should belong (i.e. to modules gvect, gvecs, containing G-vectors and indices) (I am not going to do this any time soon, though: it takes a lot of small changes everywhere) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11559 c92efa57-630b-4861-b058-cf58834340f0
2015-06-05 01:09:22 +08:00
CALL cfft3d( f, dfft%nr1, dfft%nr2, dfft%nr3, &
dfft%nr1x,dfft%nr2x,dfft%nr3x, -1)
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
2011-12-14 02:52:33 +08:00
#else
FFT interface routines simplified. The "Box" case is treated separately, since it requires a quite different treatment from all other cases. These are made uniform: the FFT descriptor passed in input is always used (before it was a bit but not always). Should be safe, nothing has changed in practice. Disadvantage: no more consistency check between declared grid and descriptor. Advantages: simpler; more uniformity between the three grids (and in case of more future grids); no more dependent upon fft_base modules via dffts and dfftp descriptors, that can now be moved where they should belong (i.e. to modules gvect, gvecs, containing G-vectors and indices) (I am not going to do this any time soon, though: it takes a lot of small changes everywhere) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11559 c92efa57-630b-4861-b058-cf58834340f0
2015-06-05 01:09:22 +08:00
CALL cfft3ds( f, dfft%nr1, dfft%nr2, dfft%nr3, &
dfft%nr1x,dfft%nr2x,dfft%nr3x, -1, &
dfft%isind, dfft%iplw )
Bug 70 (CP + USPP + OPENMP - MPI) fixed, thanks to Fabio Affinito. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8240 c92efa57-630b-4861-b058-cf58834340f0
2011-11-15 00:32:44 +08:00
#endif
Several occurences of real(8) etc converted to real(dp) etc. Routines and interfaces for fwftt, invfft moved from CPV/ to/ Modules/fft_interfaces.f90. This will be used soon everywhere in place of calls to cft3, cft3s git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7018 c92efa57-630b-4861-b058-cf58834340f0
2010-08-26 12:23:46 +08:00
FFT interface routines simplified. The "Box" case is treated separately, since it requires a quite different treatment from all other cases. These are made uniform: the FFT descriptor passed in input is always used (before it was a bit but not always). Should be safe, nothing has changed in practice. Disadvantage: no more consistency check between declared grid and descriptor. Advantages: simpler; more uniformity between the three grids (and in case of more future grids); no more dependent upon fft_base modules via dffts and dfftp descriptors, that can now be moved where they should belong (i.e. to modules gvect, gvecs, containing G-vectors and indices) (I am not going to do this any time soon, though: it takes a lot of small changes everywhere) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11559 c92efa57-630b-4861-b058-cf58834340f0
2015-06-05 01:09:22 +08:00
END IF
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
2011-12-14 02:52:33 +08:00
Several occurences of real(8) etc converted to real(dp) etc. Routines and interfaces for fwftt, invfft moved from CPV/ to/ Modules/fft_interfaces.f90. This will be used soon everywhere in place of calls to cft3, cft3s git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7018 c92efa57-630b-4861-b058-cf58834340f0
2010-08-26 12:23:46 +08:00
#endif
FFT interface routines simplified. The "Box" case is treated separately, since it requires a quite different treatment from all other cases. These are made uniform: the FFT descriptor passed in input is always used (before it was a bit but not always). Should be safe, nothing has changed in practice. Disadvantage: no more consistency check between declared grid and descriptor. Advantages: simpler; more uniformity between the three grids (and in case of more future grids); no more dependent upon fft_base modules via dffts and dfftp descriptors, that can now be moved where they should belong (i.e. to modules gvect, gvecs, containing G-vectors and indices) (I am not going to do this any time soon, though: it takes a lot of small changes everywhere) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11559 c92efa57-630b-4861-b058-cf58834340f0
2015-06-05 01:09:22 +08:00
IF( grid_type == 'Dense' ) THEN
CALL stop_clock( 'fft' )
ELSE IF( grid_type == 'Smooth' ) THEN
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
!
END SUBROUTINE fwfft_x
Update documentation (removed old doc/). git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11880 c92efa57-630b-4861-b058-cf58834340f0
2015-12-01 04:32:31 +08:00
!=---------------------------------------------------------------------------=!
!
!=---------------------------------------------------------------------------=!
- small boxes fft variables placed in a separate datatype, and removed from fft type git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12671 c92efa57-630b-4861-b058-cf58834340f0
2016-08-06 17:09:42 +08:00
SUBROUTINE invfft_b( f, dfft, ia )
Update documentation (removed old doc/). git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11880 c92efa57-630b-4861-b058-cf58834340f0
2015-12-01 04:32:31 +08:00
!! Not-so-parallel 3d fft for box grid, implemented ONLY for sign=1
!!
!! ComputeG-space to R-space, $$ output = \sum_G f(G)exp(+iG*R) $$
!! The array f (overwritten on output) is NOT distributed:
!! a copy is present on each processor.
!! The fft along z is done on the entire grid.
!! 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** = 'Box' (only allowed value!)
!!
!! **dfft** = fft descriptor for the box grid
!!
!! **ia** = index of the atom with a box grid. Used to find the number
!! of planes on this processors, contained in dfft%np3(ia)
- FFT Modules replaced by FFTXlib git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11857 c92efa57-630b-4861-b058-cf58834340f0
2015-11-21 18:37:48 +08:00
USE fft_scalar, ONLY: cfft3d, cfft3ds
USE fft_smallbox, ONLY: cft_b, cft_b_omp
FFT interface routines simplified. The "Box" case is treated separately, since it requires a quite different treatment from all other cases. These are made uniform: the FFT descriptor passed in input is always used (before it was a bit but not always). Should be safe, nothing has changed in practice. Disadvantage: no more consistency check between declared grid and descriptor. Advantages: simpler; more uniformity between the three grids (and in case of more future grids); no more dependent upon fft_base modules via dffts and dfftp descriptors, that can now be moved where they should belong (i.e. to modules gvect, gvecs, containing G-vectors and indices) (I am not going to do this any time soon, though: it takes a lot of small changes everywhere) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11559 c92efa57-630b-4861-b058-cf58834340f0
2015-06-05 01:09:22 +08:00
USE fft_parallel, ONLY: tg_cft3s
- small boxes fft variables placed in a separate datatype, and removed from fft type git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12671 c92efa57-630b-4861-b058-cf58834340f0
2016-08-06 17:09:42 +08:00
USE fft_smallbox_type, ONLY: fft_box_descriptor
FFT interface routines simplified. The "Box" case is treated separately, since it requires a quite different treatment from all other cases. These are made uniform: the FFT descriptor passed in input is always used (before it was a bit but not always). Should be safe, nothing has changed in practice. Disadvantage: no more consistency check between declared grid and descriptor. Advantages: simpler; more uniformity between the three grids (and in case of more future grids); no more dependent upon fft_base modules via dffts and dfftp descriptors, that can now be moved where they should belong (i.e. to modules gvect, gvecs, containing G-vectors and indices) (I am not going to do this any time soon, though: it takes a lot of small changes everywhere) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11559 c92efa57-630b-4861-b058-cf58834340f0
2015-06-05 01:09:22 +08:00
IMPLICIT NONE
- FFT Modules replaced by FFTXlib git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11857 c92efa57-630b-4861-b058-cf58834340f0
2015-11-21 18:37:48 +08:00
INTEGER, PARAMETER :: DP = selected_real_kind(14,200)
FFT interface routines simplified. The "Box" case is treated separately, since it requires a quite different treatment from all other cases. These are made uniform: the FFT descriptor passed in input is always used (before it was a bit but not always). Should be safe, nothing has changed in practice. Disadvantage: no more consistency check between declared grid and descriptor. Advantages: simpler; more uniformity between the three grids (and in case of more future grids); no more dependent upon fft_base modules via dffts and dfftp descriptors, that can now be moved where they should belong (i.e. to modules gvect, gvecs, containing G-vectors and indices) (I am not going to do this any time soon, though: it takes a lot of small changes everywhere) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11559 c92efa57-630b-4861-b058-cf58834340f0
2015-06-05 01:09:22 +08:00
- small boxes fft variables placed in a separate datatype, and removed from fft type git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12671 c92efa57-630b-4861-b058-cf58834340f0
2016-08-06 17:09:42 +08:00
TYPE(fft_box_descriptor), INTENT(IN) :: dfft
Fixes to compile with CRAY compiler. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11728 c92efa57-630b-4861-b058-cf58834340f0
2015-09-16 18:31:43 +08:00
! Removed the 'OPTIONAL' attribute. When present, the specific interfaces
! 'invfft_x' and 'invfft_b' cannot be disambiguated when the generic interface
! call is made. This is a violation the Fortran standard. The Cray compiler
! errors out on this, while the Intel only issues a warning. --rbw
! INTEGER, OPTIONAL, INTENT(IN) :: ia
INTEGER, INTENT(IN) :: ia
FFT interface routines simplified. The "Box" case is treated separately, since it requires a quite different treatment from all other cases. These are made uniform: the FFT descriptor passed in input is always used (before it was a bit but not always). Should be safe, nothing has changed in practice. Disadvantage: no more consistency check between declared grid and descriptor. Advantages: simpler; more uniformity between the three grids (and in case of more future grids); no more dependent upon fft_base modules via dffts and dfftp descriptors, that can now be moved where they should belong (i.e. to modules gvect, gvecs, containing G-vectors and indices) (I am not going to do this any time soon, though: it takes a lot of small changes everywhere) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11559 c92efa57-630b-4861-b058-cf58834340f0
2015-06-05 01:09:22 +08:00
COMPLEX(DP) :: f(:)
!
INTEGER :: imin3, imax3, np3
! clocks called inside a parallel region do not work properly!
! in the future we probably need a thread safe version of the clock
!$omp master
CALL start_clock( 'fftb' )
!$omp end master
Several occurences of real(8) etc converted to real(dp) etc. Routines and interfaces for fwftt, invfft moved from CPV/ to/ Modules/fft_interfaces.f90. This will be used soon everywhere in place of calls to cft3, cft3s git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7018 c92efa57-630b-4861-b058-cf58834340f0
2010-08-26 12:23:46 +08:00
- FFT Modules replaced by FFTXlib git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11857 c92efa57-630b-4861-b058-cf58834340f0
2015-11-21 18:37:48 +08:00
#if defined(__MPI) && !defined(__USE_3D_FFT)
FFT interface routines simplified. The "Box" case is treated separately, since it requires a quite different treatment from all other cases. These are made uniform: the FFT descriptor passed in input is always used (before it was a bit but not always). Should be safe, nothing has changed in practice. Disadvantage: no more consistency check between declared grid and descriptor. Advantages: simpler; more uniformity between the three grids (and in case of more future grids); no more dependent upon fft_base modules via dffts and dfftp descriptors, that can now be moved where they should belong (i.e. to modules gvect, gvecs, containing G-vectors and indices) (I am not going to do this any time soon, though: it takes a lot of small changes everywhere) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11559 c92efa57-630b-4861-b058-cf58834340f0
2015-06-05 01:09:22 +08:00
IF( dfft%np3( ia ) > 0 ) THEN
Several occurences of real(8) etc converted to real(dp) etc. Routines and interfaces for fwftt, invfft moved from CPV/ to/ Modules/fft_interfaces.f90. This will be used soon everywhere in place of calls to cft3, cft3s git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7018 c92efa57-630b-4861-b058-cf58834340f0
2010-08-26 12:23:46 +08:00
- FFT Modules replaced by FFTXlib git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11857 c92efa57-630b-4861-b058-cf58834340f0
2015-11-21 18:37:48 +08:00
#if defined(__OPENMP)
Several occurences of real(8) etc converted to real(dp) etc. Routines and interfaces for fwftt, invfft moved from CPV/ to/ Modules/fft_interfaces.f90. This will be used soon everywhere in place of calls to cft3, cft3s git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7018 c92efa57-630b-4861-b058-cf58834340f0
2010-08-26 12:23:46 +08:00
FFT interface routines simplified. The "Box" case is treated separately, since it requires a quite different treatment from all other cases. These are made uniform: the FFT descriptor passed in input is always used (before it was a bit but not always). Should be safe, nothing has changed in practice. Disadvantage: no more consistency check between declared grid and descriptor. Advantages: simpler; more uniformity between the three grids (and in case of more future grids); no more dependent upon fft_base modules via dffts and dfftp descriptors, that can now be moved where they should belong (i.e. to modules gvect, gvecs, containing G-vectors and indices) (I am not going to do this any time soon, though: it takes a lot of small changes everywhere) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11559 c92efa57-630b-4861-b058-cf58834340f0
2015-06-05 01:09:22 +08:00
CALL cft_b_omp( f, dfft%nr1, dfft%nr2, dfft%nr3, &
dfft%nr1x,dfft%nr2x,dfft%nr3x, &
dfft%imin3( ia ), dfft%imax3( ia ), 1 )
Several occurences of real(8) etc converted to real(dp) etc. Routines and interfaces for fwftt, invfft moved from CPV/ to/ Modules/fft_interfaces.f90. This will be used soon everywhere in place of calls to cft3, cft3s git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7018 c92efa57-630b-4861-b058-cf58834340f0
2010-08-26 12:23:46 +08:00
Option -D__USE_3D_FFT wasn't working any longer git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7519 c92efa57-630b-4861-b058-cf58834340f0
2011-02-23 23:43:14 +08:00
#else
FFT interface routines simplified. The "Box" case is treated separately, since it requires a quite different treatment from all other cases. These are made uniform: the FFT descriptor passed in input is always used (before it was a bit but not always). Should be safe, nothing has changed in practice. Disadvantage: no more consistency check between declared grid and descriptor. Advantages: simpler; more uniformity between the three grids (and in case of more future grids); no more dependent upon fft_base modules via dffts and dfftp descriptors, that can now be moved where they should belong (i.e. to modules gvect, gvecs, containing G-vectors and indices) (I am not going to do this any time soon, though: it takes a lot of small changes everywhere) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11559 c92efa57-630b-4861-b058-cf58834340f0
2015-06-05 01:09:22 +08:00
CALL cft_b( f, dfft%nr1, dfft%nr2, dfft%nr3, &
dfft%nr1x,dfft%nr2x,dfft%nr3x, &
dfft%imin3( ia ), dfft%imax3( ia ), 1 )
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
2011-12-14 02:52:33 +08:00
#endif
FFT interface routines simplified. The "Box" case is treated separately, since it requires a quite different treatment from all other cases. These are made uniform: the FFT descriptor passed in input is always used (before it was a bit but not always). Should be safe, nothing has changed in practice. Disadvantage: no more consistency check between declared grid and descriptor. Advantages: simpler; more uniformity between the three grids (and in case of more future grids); no more dependent upon fft_base modules via dffts and dfftp descriptors, that can now be moved where they should belong (i.e. to modules gvect, gvecs, containing G-vectors and indices) (I am not going to do this any time soon, though: it takes a lot of small changes everywhere) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11559 c92efa57-630b-4861-b058-cf58834340f0
2015-06-05 01:09:22 +08:00
END IF
#else
- FFT Modules replaced by FFTXlib git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11857 c92efa57-630b-4861-b058-cf58834340f0
2015-11-21 18:37:48 +08:00
#if defined(__OPENMP)
FFT interface routines simplified. The "Box" case is treated separately, since it requires a quite different treatment from all other cases. These are made uniform: the FFT descriptor passed in input is always used (before it was a bit but not always). Should be safe, nothing has changed in practice. Disadvantage: no more consistency check between declared grid and descriptor. Advantages: simpler; more uniformity between the three grids (and in case of more future grids); no more dependent upon fft_base modules via dffts and dfftp descriptors, that can now be moved where they should belong (i.e. to modules gvect, gvecs, containing G-vectors and indices) (I am not going to do this any time soon, though: it takes a lot of small changes everywhere) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11559 c92efa57-630b-4861-b058-cf58834340f0
2015-06-05 01:09:22 +08:00
CALL cft_b_omp( f, dfft%nr1, dfft%nr2, dfft%nr3, &
dfft%nr1x,dfft%nr2x,dfft%nr3x, &
dfft%imin3( ia ), dfft%imax3( ia ), 1 )
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
2011-12-14 02:52:33 +08:00
#else
FFT interface routines simplified. The "Box" case is treated separately, since it requires a quite different treatment from all other cases. These are made uniform: the FFT descriptor passed in input is always used (before it was a bit but not always). Should be safe, nothing has changed in practice. Disadvantage: no more consistency check between declared grid and descriptor. Advantages: simpler; more uniformity between the three grids (and in case of more future grids); no more dependent upon fft_base modules via dffts and dfftp descriptors, that can now be moved where they should belong (i.e. to modules gvect, gvecs, containing G-vectors and indices) (I am not going to do this any time soon, though: it takes a lot of small changes everywhere) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11559 c92efa57-630b-4861-b058-cf58834340f0
2015-06-05 01:09:22 +08:00
CALL cfft3d( f, dfft%nr1, dfft%nr2, dfft%nr3, &
dfft%nr1x,dfft%nr2x,dfft%nr3x, 1)
Option -D__USE_3D_FFT wasn't working any longer git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7519 c92efa57-630b-4861-b058-cf58834340f0
2011-02-23 23:43:14 +08:00
#endif
FFT interface routines simplified. The "Box" case is treated separately, since it requires a quite different treatment from all other cases. These are made uniform: the FFT descriptor passed in input is always used (before it was a bit but not always). Should be safe, nothing has changed in practice. Disadvantage: no more consistency check between declared grid and descriptor. Advantages: simpler; more uniformity between the three grids (and in case of more future grids); no more dependent upon fft_base modules via dffts and dfftp descriptors, that can now be moved where they should belong (i.e. to modules gvect, gvecs, containing G-vectors and indices) (I am not going to do this any time soon, though: it takes a lot of small changes everywhere) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11559 c92efa57-630b-4861-b058-cf58834340f0
2015-06-05 01:09:22 +08:00
Several occurences of real(8) etc converted to real(dp) etc. Routines and interfaces for fwftt, invfft moved from CPV/ to/ Modules/fft_interfaces.f90. This will be used soon everywhere in place of calls to cft3, cft3s git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7018 c92efa57-630b-4861-b058-cf58834340f0
2010-08-26 12:23:46 +08:00
#endif
FFT interface routines simplified. The "Box" case is treated separately, since it requires a quite different treatment from all other cases. These are made uniform: the FFT descriptor passed in input is always used (before it was a bit but not always). Should be safe, nothing has changed in practice. Disadvantage: no more consistency check between declared grid and descriptor. Advantages: simpler; more uniformity between the three grids (and in case of more future grids); no more dependent upon fft_base modules via dffts and dfftp descriptors, that can now be moved where they should belong (i.e. to modules gvect, gvecs, containing G-vectors and indices) (I am not going to do this any time soon, though: it takes a lot of small changes everywhere) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11559 c92efa57-630b-4861-b058-cf58834340f0
2015-06-05 01:09:22 +08:00
!$omp master
CALL stop_clock( 'fftb' )
!$omp end master
RETURN
END SUBROUTINE invfft_b
Update documentation (removed old doc/). git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11880 c92efa57-630b-4861-b058-cf58834340f0
2015-12-01 04:32:31 +08:00
!=---------------------------------------------------------------------------=!