Creates the wavelet kernel for the wavelet based poisson solver. More...

Functions/Subroutines
subroutine, public	p_poissonsolver (n1, n2, n3, nd1, nd2, nd3, md1, md2, md3, nproc, iproc, zf, scal, hx, hy, hz, mpi_group)
	...

subroutine, public	s_poissonsolver (n1, n2, n3, nd1, nd2, nd3, md1, md2, md3, nproc, iproc, pot, zf, scal, mpi_group)
	!HERE POT MUST BE THE KERNEL (BEWARE THE HALF DIMENSION) ***h BigDFT/S_PoissonSolver (Based on suitable modifications of S.Goedecker routines) Applies the local FFT space Kernel to the density in Real space. Does NOT calculate the LDA exchange-correlation terms

subroutine, public	scramble_unpack (i1, j2, lot, nfft, n1, n3, md2, nproc, nd3, zw, zmpi2, cosinarr)
	(Based on suitable modifications of S.Goedecker routines) Assign the correct planes to the work array zmpi2 in order to prepare for interprocessor data transposition. In the meanwhile, it unpacks the data of the HalFFT in order to prepare for multiplication with the kernel

subroutine, public	f_poissonsolver (n1, n2, n3, nd1, nd2, nd3, md1, md2, md3, nproc, iproc, pot, zf, scal, mpi_group)
	(Based on suitable modifications of S.Goedecker routines) Applies the local FFT space Kernel to the density in Real space. Calculates also the LDA exchange-correlation terms

Detailed Description

Creates the wavelet kernel for the wavelet based poisson solver.

Author: Florian Schiffmann (09.2007,fschiff)

Function/Subroutine Documentation

◆ p_poissonsolver()

subroutine, public ps_wavelet_base::p_poissonsolver	(	integer, intent(in)	n1,
		integer, intent(in)	n2,
		integer, intent(in)	n3,
		integer, intent(in)	nd1,
		integer, intent(in)	nd2,
		integer, intent(in)	nd3,
		integer, intent(in)	md1,
		integer, intent(in)	md2,
		integer, intent(in)	md3,
		integer, intent(in)	nproc,
		integer, intent(in)	iproc,
		real(kind=dp), dimension(md1, md3, md2/nproc), intent(inout)	zf,
		real(kind=dp), intent(in)	scal,
		real(kind=dp), intent(in)	hx,
		real(kind=dp), intent(in)	hy,
		real(kind=dp), intent(in)	hz,
		class(mp_comm_type), intent(in)	mpi_group
	)

...

Parameters

n1	...
n2	...
n3	...
nd1	...
nd2	...
nd3	...
md1	...
md2	...
md3	...
nproc	...
iproc	...
zf	...
scal	...
hx	...
hy	...
hz	...
mpi_group	...

Definition at line 51 of file ps_wavelet_base.F.

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◆ s_poissonsolver()

subroutine, public ps_wavelet_base::s_poissonsolver	(	integer, intent(in)	n1,
		integer, intent(in)	n2,
		integer, intent(in)	n3,
		integer, intent(in)	nd1,
		integer, intent(in)	nd2,
		integer, intent(in)	nd3,
		integer, intent(in)	md1,
		integer, intent(in)	md2,
		integer, intent(in)	md3,
		integer, intent(in)	nproc,
		integer, intent(in)	iproc,
		real(kind=dp), dimension(nd1, nd2, nd3/nproc), intent(in)	pot,
		real(kind=dp), dimension(md1, md3, md2/nproc), intent(inout)	zf,
		real(kind=dp), intent(in)	scal,
		class(mp_comm_type), intent(in)	mpi_group
	)

!HERE POT MUST BE THE KERNEL (BEWARE THE HALF DIMENSION) ****h* BigDFT/S_PoissonSolver (Based on suitable modifications of S.Goedecker routines) Applies the local FFT space Kernel to the density in Real space. Does NOT calculate the LDA exchange-correlation terms

Parameters

n1	logical dimension of the transform.
n2	logical dimension of the transform.
n3	logical dimension of the transform.
nd1	Dimension of POT
nd2	Dimension of POT
nd3	Dimension of POT
md1	Dimension of ZF
md2	Dimension of ZF
md3	Dimension of ZF
nproc	number of processors used as returned by MPI_COMM_SIZE
iproc	[0:nproc-1] number of processor as returned by MPI_COMM_RANK
pot	Kernel, only the distributed part (REAL) POT(i1,i2,i3) i1=1,nd1 , i2=1,nd2 , i3=1,nd3/nproc
zf	Density (input/output) ZF(i1,i3,i2) i1=1,md1 , i2=1,md2/nproc , i3=1,md3
scal	factor of renormalization of the FFT in order to acheve unitarity and the correct dimension
mpi_group	...

Date: October 2006

Author: S. Goedecker, L. Genovese

Note: As transform lengths most products of the prime factors 2,3,5 are allowed. The detailed table with allowed transform lengths can be found in subroutine CTRIG; RESTRICTIONS on USAGE Copyright (C) Stefan Goedecker, Cornell University, Ithaca, USA, 1994 Copyright (C) Stefan Goedecker, MPI Stuttgart, Germany, 1999 Copyright (C) 2002 Stefan Goedecker, CEA Grenoble This file is distributed under the terms of the GNU General Public License, see http://www.gnu.org/copyleft/gpl.txt .

Definition at line 840 of file ps_wavelet_base.F.

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◆ scramble_unpack()

subroutine, public ps_wavelet_base::scramble_unpack	(	integer, intent(in)	i1,
		integer, intent(in)	j2,
		integer, intent(in)	lot,
		integer, intent(in)	nfft,
		integer, intent(in)	n1,
		integer, intent(in)	n3,
		integer, intent(in)	md2,
		integer, intent(in)	nproc,
		integer, intent(in)	nd3,
		real(kind=dp), dimension(2, lot, n3/2), intent(in)	zw,
		real(kind=dp), dimension(2, n1, md2/nproc, nd3), intent(inout)	zmpi2,
		real(kind=dp), dimension(2, n3/2), intent(in)	cosinarr
	)

(Based on suitable modifications of S.Goedecker routines) Assign the correct planes to the work array zmpi2 in order to prepare for interprocessor data transposition. In the meanwhile, it unpacks the data of the HalFFT in order to prepare for multiplication with the kernel

Parameters

i1	Starting points of the plane and number of remaining lines
j2	Starting points of the plane and number of remaining lines
lot	Starting points of the plane and number of remaining lines
nfft	Starting points of the plane and number of remaining lines
n1	logical dimension of the FFT transform, reference for work arrays
n3	logical dimension of the FFT transform, reference for work arrays
md2	Dimensions of real grid
nproc	...
nd3	Dimensions of the kernel
zw	Work array (input)
zmpi2	Work array for multiprocessor manipulation (output)
cosinarr	Array of the phases needed for unpacking

Date: February 2006

Author: S. Goedecker, L. Genovese

Note: RESTRICTIONS on USAGE Copyright (C) Stefan Goedecker, Cornell University, Ithaca, USA, 1994 Copyright (C) Stefan Goedecker, MPI Stuttgart, Germany, 1999 Copyright (C) 2002 Stefan Goedecker, CEA Grenoble This file is distributed under the terms of the GNU General Public License, see http://www.gnu.org/copyleft/gpl.txt .

Definition at line 1439 of file ps_wavelet_base.F.

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◆ f_poissonsolver()

subroutine, public ps_wavelet_base::f_poissonsolver	(	integer, intent(in)	n1,
		integer, intent(in)	n2,
		integer, intent(in)	n3,
		integer, intent(in)	nd1,
		integer, intent(in)	nd2,
		integer, intent(in)	nd3,
		integer, intent(in)	md1,
		integer, intent(in)	md2,
		integer, intent(in)	md3,
		integer, intent(in)	nproc,
		integer, intent(in)	iproc,
		real(kind=dp), dimension(nd1, nd2, nd3/nproc), intent(in)	pot,
		real(kind=dp), dimension(md1, md3, md2/nproc), intent(inout)	zf,
		real(kind=dp), intent(in)	scal,
		class(mp_comm_type), intent(in)	mpi_group
	)

(Based on suitable modifications of S.Goedecker routines) Applies the local FFT space Kernel to the density in Real space. Calculates also the LDA exchange-correlation terms

Parameters

n1	logical dimension of the transform.
n2	logical dimension of the transform.
n3	logical dimension of the transform.
nd1	Dimension of POT
nd2	Dimension of POT
nd3	Dimension of POT
md1	Dimension of ZF
md2	Dimension of ZF
md3	Dimension of ZF
nproc	number of processors used as returned by MPI_COMM_SIZE
iproc	[0:nproc-1] number of processor as returned by MPI_COMM_RANK
pot	Kernel, only the distributed part (REAL) POT(i1,i2,i3) i1=1,nd1 , i2=1,nd2 , i3=1,nd3/nproc
zf	Density (input/output) ZF(i1,i3,i2) i1=1,md1 , i2=1,md2/nproc , i3=1,md3
scal	factor of renormalization of the FFT in order to acheve unitarity and the correct dimension
mpi_group	...

Date: February 2006

Author: S. Goedecker, L. Genovese

Note: As transform lengths most products of the prime factors 2,3,5 are allowed. The detailed table with allowed transform lengths can be found in subroutine CTRIG; RESTRICTIONS on USAGE Copyright (C) Stefan Goedecker, Cornell University, Ithaca, USA, 1994 Copyright (C) Stefan Goedecker, MPI Stuttgart, Germany, 1999 Copyright (C) 2002 Stefan Goedecker, CEA Grenoble This file is distributed under the terms of the GNU General Public License, see http://www.gnu.org/copyleft/gpl.txt .

Definition at line 1587 of file ps_wavelet_base.F.

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Functions/Subroutines

Detailed Description

Function/Subroutine Documentation

◆ p_poissonsolver()

◆ s_poissonsolver()

◆ scramble_unpack()

◆ f_poissonsolver()