Documentation for module ps_wavelet

public Subroutines/Functions:

SUBROUTINE 
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
SUBROUTINE 
p_poissonsolver (n1, n2, n3, nd1, nd2, nd3, md1, md2, md3, nproc, iproc, zf, scal, hx, hy, hz, mpi_group)
...
SUBROUTINE 
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 
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

SUBROUTINEf_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

Arguments:

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

SUBROUTINEp_poissonsolver(n1, n2, n3, nd1, nd2, nd3, md1, md2, md3, nproc, iproc, zf, scal, hx, hy, hz, mpi_group)
^

...

Arguments:

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(dp),	INTENT(inout)	::	zf(md1,md3,md2/nproc)	...
REAL(dp),	INTENT(in)	::	scal	...
REAL(dp),	INTENT(in)	::	hx	...
REAL(dp),	INTENT(in)	::	hy	...
REAL(dp),	INTENT(in)	::	hz	...
INTEGER,	INTENT(in)	::	mpi_group	...

SUBROUTINEscramble_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

Arguments:

INTEGER,	INTENT(in)	::	i1	Starting points of the plane and number of remaining lines
INTEGER,	INTENT(in)	::	j2	Starting points of the plane and number of remaining lines
INTEGER,	INTENT(in)	::	lot	Starting points of the plane and number of remaining lines
INTEGER,	INTENT(in)	::	nfft	Starting points of the plane and number of remaining lines
INTEGER,	INTENT(in)	::	n1	logical dimension of the FFT transform, reference for work arrays
INTEGER,	INTENT(in)	::	n3	logical dimension of the FFT transform, reference for work arrays
INTEGER,	INTENT(in)	::	md2	Dimensions of real grid
INTEGER,	INTENT(in)	::	nproc	...
INTEGER,	INTENT(in)	::	nd3	Dimensions of the kernel
REAL(dp),	INTENT(in)	::	zw(2,lot,n3/2)	Work array (input)
REAL(dp),	INTENT(inout)	::	zmpi2(2,n1,md2/nproc,nd3)	Work array for multiprocessor manipulation (output)
REAL(dp),	INTENT(in)	::	cosinarr(2,n3/2)	Array of the phases needed for unpacking

SUBROUTINEs_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

Arguments:

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