Using Intel IPP for sorting
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@ -7,9 +7,9 @@
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#
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[COMMON]
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FC : ifort -fpic
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LAPACK_LIB : -mkl=parallel
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LAPACK_LIB : -mkl=parallel -lirc -lsvml -limf -lipps
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IRPF90 : irpf90
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IRPF90_FLAGS : --ninja --align=32
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IRPF90_FLAGS : --ninja --align=32 -DINTEL
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# Global options
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################
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@ -7,9 +7,9 @@
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#
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[COMMON]
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FC : ifort -fpic
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LAPACK_LIB : -mkl=parallel
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LAPACK_LIB : -mkl=parallel -lirc -lsvml -limf -lipps
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IRPF90 : irpf90
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IRPF90_FLAGS : --ninja --align=32
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IRPF90_FLAGS : --ninja --align=32 -DINTEL
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# Global options
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################
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@ -7,9 +7,9 @@
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#
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[COMMON]
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FC : mpiifort -fpic
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LAPACK_LIB : -mkl=parallel
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LAPACK_LIB : -mkl=parallel -lirc -lsvml -limf -lipps
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IRPF90 : irpf90
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IRPF90_FLAGS : --ninja --align=32 -DMPI
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IRPF90_FLAGS : --ninja --align=32 -DMPI -DINTEL
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# Global options
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################
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@ -7,9 +7,9 @@
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#
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[COMMON]
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FC : ifort -fpic
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LAPACK_LIB : -mkl=parallel
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LAPACK_LIB : -mkl=parallel -lirc -lsvml -limf -lipps
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IRPF90 : irpf90
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IRPF90_FLAGS : --ninja --align=32 --assert
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IRPF90_FLAGS : --ninja --align=32 --assert -DINTEL
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# Global options
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################
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@ -7,9 +7,9 @@
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#
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[COMMON]
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FC : mpiifort -fpic
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LAPACK_LIB : -mkl=parallel
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LAPACK_LIB : -mkl=parallel -lirc -lsvml -limf -lipps
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IRPF90 : irpf90
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IRPF90_FLAGS : --ninja --align=32 -DMPI
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IRPF90_FLAGS : --ninja --align=32 -DMPI -DINTEL
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# Global options
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################
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@ -7,9 +7,9 @@
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#
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[COMMON]
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FC : ifort -fpic
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LAPACK_LIB : -mkl=parallel
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LAPACK_LIB : -mkl=parallel -lirc -lsvml -limf -lipps
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IRPF90 : irpf90
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IRPF90_FLAGS : --ninja --align=32
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IRPF90_FLAGS : --ninja --align=32 -DINTEL
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# Global options
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################
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@ -6,10 +6,10 @@
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# --align=32 : Align all provided arrays on a 32-byte boundary
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#
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[COMMON]
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FC : ifort -fpic
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LAPACK_LIB : -mkl=parallel
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FC : ifort -fpic
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LAPACK_LIB : -mkl=parallel -lirc -lsvml -limf -lipps
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IRPF90 : irpf90
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IRPF90_FLAGS : --ninja --align=64
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IRPF90_FLAGS : --ninja --align=64 -DINTEL
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# Global options
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################
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@ -96,8 +96,12 @@ end
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! x=cos(theta)
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double precision function ylm_real(l,m,x,phi)
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implicit double precision (a-h,o-z)
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DIMENSION PM(0:100,0:100)
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implicit none
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integer :: MM, iabs_m, m, l
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double precision :: pi, fourpi, factor, x, phi, coef
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double precision :: xchap, ychap, zchap
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double precision, external :: fact
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double precision :: PM(0:100,0:100), plm
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MM=100
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pi=dacos(-1.d0)
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fourpi=4.d0*pi
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@ -1150,8 +1154,10 @@ end
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! Output: PM(m,n) --- Pmn(x)
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! =====================================================
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!
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IMPLICIT DOUBLE PRECISION (P,X)
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DIMENSION PM(0:MM,0:(N+1))
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implicit none
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! IMPLICIT DOUBLE PRECISION (P,X)
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integer :: MM, N, I, J, M
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double precision :: PM(0:MM,0:(N+1)), X, XQ, XS
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DOUBLE PRECISION, SAVE :: INVERSE(100) = 0.D0
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DOUBLE PRECISION :: LS, II, JJ
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IF (INVERSE(1) == 0.d0) THEN
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@ -1202,8 +1208,9 @@ end
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! P_l^|m|(cos(theta)) exp(i m phi)
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subroutine erreur(x,n,rmoy,error)
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implicit double precision(a-h,o-z)
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dimension x(n)
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implicit none
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integer :: i, n
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double precision :: x(n), rn, rn1, error, rmoy
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! calcul de la moyenne
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rmoy=0.d0
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do i=1,n
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@ -253,12 +253,7 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
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deallocate(exc_degree)
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nmax=k-1
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allocate(iorder(nmax))
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do i=1,nmax
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iorder(i) = i
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enddo
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call isort(indices,iorder,nmax)
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deallocate(iorder)
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call isort_noidx(indices,nmax)
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! Start with 32 elements. Size will double along with the filtering.
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allocate(preinteresting(0:32), prefullinteresting(0:32), &
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@ -1,54 +1,62 @@
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BEGIN_PROVIDER [ integer, NSOMOMax]
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&BEGIN_PROVIDER [ integer, NCSFMax]
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&BEGIN_PROVIDER [ integer*8, NMO]
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&BEGIN_PROVIDER [ integer, NBFMax]
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&BEGIN_PROVIDER [ integer, n_CSF]
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&BEGIN_PROVIDER [ integer, maxDetDimPerBF]
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implicit none
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BEGIN_DOC
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! Documentation for NSOMOMax
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! The maximum number of SOMOs for the current calculation.
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! required for the calculation of prototype arrays.
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END_DOC
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NSOMOMax = min(elec_num, cfg_nsomo_max + 2)
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! Note that here we need NSOMOMax + 2 sizes
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NCSFMax = max(1,nint((binom(NSOMOMax,(NSOMOMax+1)/2)-binom(NSOMOMax,((NSOMOMax+1)/2)+1)))) ! TODO: NCSFs for MS=0
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NBFMax = NCSFMax
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maxDetDimPerBF = max(1,nint((binom(NSOMOMax,(NSOMOMax+1)/2))))
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NMO = n_act_orb
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integer i,j,k,l
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integer startdet,enddet
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integer ncfg,ncfgprev
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integer NSOMO
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integer dimcsfpercfg
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integer detDimperBF
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real*8 :: coeff
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integer MS
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integer ncfgpersomo
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detDimperBF = 0
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MS = elec_alpha_num-elec_beta_num
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! number of cfgs = number of dets for 0 somos
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n_CSF = cfg_seniority_index(0)-1
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ncfgprev = cfg_seniority_index(0)
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do i = 0-iand(MS,1)+2, NSOMOMax,2
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if(cfg_seniority_index(i) .EQ. -1)then
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ncfgpersomo = N_configuration + 1
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BEGIN_PROVIDER [ integer, NSOMOMax]
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&BEGIN_PROVIDER [ integer, NCSFMax]
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&BEGIN_PROVIDER [ integer*8, NMO]
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&BEGIN_PROVIDER [ integer, NBFMax]
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&BEGIN_PROVIDER [ integer, n_CSF]
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&BEGIN_PROVIDER [ integer, maxDetDimPerBF]
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implicit none
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BEGIN_DOC
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! The maximum number of SOMOs for the current calculation.
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! required for the calculation of prototype arrays.
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END_DOC
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integer :: i,j,k,l
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integer :: startdet,enddet
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integer :: ncfg,ncfgprev
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integer :: NSOMO
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integer :: dimcsfpercfg
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integer :: detDimperBF
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real*8 :: coeff
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integer :: MS
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integer :: ncfgpersomo
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double precision :: bin_1, bin_2
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NSOMOMax = min(elec_num, cfg_nsomo_max + 2)
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bin_1 = binom(NSOMOMax, (NSOMOMax+1)/2)
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bin_2 = binom(NSOMOMax,((NSOMOMax+1)/2)+1)
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! Note that here we need NSOMOMax + 2 sizes
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NCSFMax = max(1,int(bin_1-bin_2))
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NBFMax = NCSFMax
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maxDetDimPerBF = max(1,nint((binom(NSOMOMax,(NSOMOMax+1)/2))))
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NMO = n_act_orb
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detDimperBF = 0
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MS = elec_alpha_num-elec_beta_num
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! number of cfgs = number of dets for 0 somos
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n_CSF = cfg_seniority_index(0)-1
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ncfgprev = cfg_seniority_index(0)
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do i = 0-iand(MS,1)+2, cfg_nsomo_max,2
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if(cfg_seniority_index(i) == -1)then
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ncfgpersomo = N_configuration + 1
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else
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ncfgpersomo = cfg_seniority_index(i)
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ncfgpersomo = cfg_seniority_index(i)
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endif
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ncfg = ncfgpersomo - ncfgprev
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!detDimperBF = max(1,nint((binom(i,(i+1)/2))))
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if (i > 2) then
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dimcsfpercfg = max(1,nint((binom(i-2,(i-2+1)/2)-binom(i-2,((i-2+1)/2)+1))))
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else
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dimcsfpercfg = 1
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endif
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n_CSF += ncfg * dimcsfpercfg
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!if(cfg_seniority_index(i+2) == -1) EXIT
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!if(detDimperBF > maxDetDimPerBF) maxDetDimPerBF = detDimperBF
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ncfgprev = cfg_seniority_index(i)
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enddo
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END_PROVIDER
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ncfg = ncfgpersomo - ncfgprev
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if (i > 2) then
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bin_1 = binom(i-2, (i-2+1)/2)
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bin_2 = binom(i-2,((i-2+1)/2)+1)
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dimcsfpercfg = max(1,int(bin_1-bin_2))
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else
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dimcsfpercfg = 1
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endif
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n_CSF += ncfg * dimcsfpercfg
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ncfgprev = cfg_seniority_index(i)
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enddo
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END_PROVIDER
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subroutine get_phase_qp_to_cfg(Ialpha, Ibeta, phaseout)
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@ -197,6 +197,7 @@ subroutine davidson_diag_csf_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,sze_csf,N
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call write_int(6,N_st,'Number of states')
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call write_int(6,N_st_diag,'Number of states in diagonalization')
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call write_int(6,sze,'Number of determinants')
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call write_int(6,sze_csf,'Number of CSFs')
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call write_int(6,nproc_target,'Number of threads for diagonalization')
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call write_double(6, r1, 'Memory(Gb)')
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if (disk_based) then
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@ -0,0 +1,70 @@
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module intel
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use, intrinsic :: iso_c_binding
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interface
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subroutine ippsSortRadixIndexGetBufferSize(len, dataType, pBufSize) bind(C, name='ippsSortRadixIndexGetBufferSize')
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use iso_c_binding
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integer, intent(in), value :: len
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integer, intent(in), value :: dataType
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integer, intent(out) :: pBufSize
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end
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end interface
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interface
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subroutine ippsSortAscend_32s_I(pSrc, len) bind(C, name='ippsSortAscend_32s_I')
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use iso_c_binding
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integer, intent(in), value :: len
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integer, intent(inout) :: pSrc(len)
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end
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end interface
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interface
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subroutine ippsSortRadixAscend_32s_I(pSrc, len, pTmp) bind(C, name='ippsSortRadixAscend_32s_I')
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use iso_c_binding
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integer, intent(in), value :: len
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integer, intent(inout) :: pSrc(len)
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integer, intent(inout) :: pTmp(len)
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end
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end interface
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interface
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subroutine ippsSortRadixIndexAscend_32s(pSrc, srcStrideBytes, pDstIndx, len, pTmpIndx) bind(C, name='ippsSortRadixIndexAscend_32s')
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use iso_c_binding
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integer, intent(in), value :: len
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integer, intent(inout) :: pSrc(len)
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integer, intent(in), value :: srcStrideBytes
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integer, intent(inout) :: pDstIndx(len)
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integer, intent(inout) :: pTmpIndx(len)
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end
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end interface
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interface
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subroutine ippsSortRadixIndexAscend_32f(pSrc, srcStrideBytes, pDstIndx, len, pTmpIndx) bind(C,name='ippsSortRadixIndexAscend_32f')
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use iso_c_binding
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integer, intent(in), value :: len
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real , intent(inout) :: pSrc(len)
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integer, intent(in), value :: srcStrideBytes
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integer, intent(inout) :: pDstIndx(len)
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integer, intent(inout) :: pTmpIndx(len)
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end
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end interface
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interface
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subroutine ippsSortIndexAscend_32f_I(pSrcDst, pDstIndx, len) bind(C,name='ippsSortIndexAscend_32f_I')
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use iso_c_binding
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real(4), intent(in) :: pSrcDst(*)
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integer(4), intent(inout) :: pDstIndx(*)
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integer(4), intent(in), value :: len
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end
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end interface
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interface
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subroutine ippsSortIndexAscend_32s_I(pSrcDst, pDstIndx, len) bind(C,name='ippsSortIndexAscend_32s_I')
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use iso_c_binding
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integer(4), intent(in) :: pSrcDst(*)
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integer(4), intent(inout) :: pDstIndx(*)
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integer(4), intent(in), value :: len
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end
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end interface
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interface
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subroutine ippsSortIndexAscend_64f_I(pSrcDst, pDstIndx, len) bind(C,name='ippsSortIndexAscend_64f_I')
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use iso_c_binding
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real(8), intent(in) :: pSrcDst(*)
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integer(4), intent(inout) :: pDstIndx(*)
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integer(4), intent(in), value :: len
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end
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end interface
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end module
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@ -57,7 +57,7 @@ BEGIN_TEMPLATE
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$type :: c, tmp
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integer :: itmp
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integer :: i, j
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if(isize<2)return
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c = x( shiftr(first+last,1) )
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@ -262,6 +262,104 @@ SUBST [ X, type ]
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i2 ; integer*2 ;;
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END_TEMPLATE
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IRP_IF INTEL
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subroutine sort(x,iorder,isize)
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use intel
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implicit none
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BEGIN_DOC
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! Sort array x(isize).
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! iorder in input should be (1,2,3,...,isize), and in output
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! contains the new order of the elements.
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END_DOC
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integer,intent(in) :: isize
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real ,intent(inout) :: x(isize)
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integer,intent(inout) :: iorder(isize)
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integer :: n
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call ippsSortIndexAscend_32f_I(x, iorder, isize)
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iorder(:) = iorder(:)+1
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end subroutine sort
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subroutine dsort(x,iorder,isize)
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use intel
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implicit none
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BEGIN_DOC
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! Sort array x(isize).
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! iorder in input should be (1,2,3,...,isize), and in output
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! contains the new order of the elements.
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END_DOC
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integer,intent(in) :: isize
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real(8) ,intent(inout) :: x(isize)
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integer,intent(inout) :: iorder(isize)
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integer :: n
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call ippsSortIndexAscend_64f_I(x, iorder, isize)
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iorder(:) = iorder(:)+1
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end subroutine dsort
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subroutine isort(x,iorder,isize)
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use intel
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implicit none
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BEGIN_DOC
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! Sort array x(isize).
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! iorder in input should be (1,2,3,...,isize), and in output
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! contains the new order of the elements.
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END_DOC
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integer,intent(in) :: isize
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integer ,intent(inout) :: x(isize)
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integer,intent(inout) :: iorder(isize)
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integer :: n
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integer, allocatable :: iorder1(:)
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allocate(iorder1(isize*2))
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n=4
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call ippsSortRadixIndexAscend_32s(x, n, iorder, isize, iorder1)
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iorder(1:isize) = iorder(1:isize)+1
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deallocate(iorder1)
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call iset_order(x,iorder,isize)
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end subroutine isort
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subroutine isort_noidx(x,isize)
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use intel
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implicit none
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BEGIN_DOC
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! Sort array x(isize).
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! iorder in input should be (1,2,3,...,isize), and in output
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! contains the new order of the elements.
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END_DOC
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integer,intent(in) :: isize
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integer ,intent(inout) :: x(isize)
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integer, allocatable :: iorder1(:)
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integer :: n
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call ippsSortRadixIndexGetBufferSize(isize, 11, n)
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n = n/4
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allocate(iorder1(n))
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call ippsSortRadixAscend_32s_I(x, isize, iorder1)
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deallocate(iorder1)
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end subroutine isort_noidx
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||||
|
||||
|
||||
BEGIN_TEMPLATE
|
||||
subroutine $Xsort(x,iorder,isize)
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Sort array x(isize).
|
||||
! iorder in input should be (1,2,3,...,isize), and in output
|
||||
! contains the new order of the elements.
|
||||
END_DOC
|
||||
integer,intent(in) :: isize
|
||||
$type,intent(inout) :: x(isize)
|
||||
integer,intent(inout) :: iorder(isize)
|
||||
integer :: n
|
||||
! call $Xradix_sort(x,iorder,isize,-1)
|
||||
call quick_$Xsort(x,iorder,isize)
|
||||
end subroutine $Xsort
|
||||
|
||||
SUBST [ X, type ]
|
||||
i8 ; integer*8 ;;
|
||||
i2 ; integer*2 ;;
|
||||
END_TEMPLATE
|
||||
|
||||
IRP_ELSE
|
||||
|
||||
BEGIN_TEMPLATE
|
||||
subroutine $Xsort(x,iorder,isize)
|
||||
implicit none
|
||||
|
|
@ -289,9 +387,9 @@ BEGIN_TEMPLATE
|
|||
endif
|
||||
end subroutine $Xsort
|
||||
|
||||
SUBST [ X, type, Y ]
|
||||
; real ; i ;;
|
||||
d ; double precision ; i8 ;;
|
||||
SUBST [ X, type ]
|
||||
; real ;;
|
||||
d ; double precision ;;
|
||||
END_TEMPLATE
|
||||
|
||||
BEGIN_TEMPLATE
|
||||
|
|
@ -316,6 +414,22 @@ SUBST [ X, type ]
|
|||
i2 ; integer*2 ;;
|
||||
END_TEMPLATE
|
||||
|
||||
subroutine isort_noidx(x,isize)
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Sort array x(isize).
|
||||
END_DOC
|
||||
integer,intent(in) :: isize
|
||||
$type,intent(inout) :: x(isize)
|
||||
integer, allocatable :: iorder
|
||||
allocate(iorder)
|
||||
iorder=0
|
||||
call $Xradix_sort(x,iorder,isize,-1)
|
||||
deallocate(iorder)
|
||||
end subroutine $Xsort
|
||||
IRP_ENDIF
|
||||
|
||||
|
||||
BEGIN_TEMPLATE
|
||||
subroutine $Xset_order(x,iorder,isize)
|
||||
implicit none
|
||||
|
|
@ -413,10 +527,15 @@ SUBST [ X, type ]
|
|||
i2; integer*2 ;;
|
||||
END_TEMPLATE
|
||||
|
||||
|
||||
BEGIN_TEMPLATE
|
||||
|
||||
recursive subroutine $Xradix_sort$big(x,iorder,isize,iradix)
|
||||
recursive subroutine $Xradix_sort$big(x,iorder,isize,iradix)
|
||||
IRP_IF INTEL
|
||||
use intel
|
||||
IRP_ENDIF
|
||||
implicit none
|
||||
|
||||
BEGIN_DOC
|
||||
! Sort integer array x(isize) using the radix sort algorithm.
|
||||
! iorder in input should be (1,2,3,...,isize), and in output
|
||||
|
|
@ -448,6 +567,15 @@ BEGIN_TEMPLATE
|
|||
stop
|
||||
endif
|
||||
|
||||
IRP_IF INTEL
|
||||
if ( ($type == 4).and.($integer_size == 32).and.($is_big == .False.) ) then
|
||||
$intel
|
||||
iorder(:) = iorder(:)+1
|
||||
return
|
||||
endif
|
||||
IRP_ENDIF
|
||||
|
||||
|
||||
i1=1_$int_type
|
||||
i2=1_$int_type
|
||||
do i=1_$int_type,isize
|
||||
|
|
@ -637,12 +765,13 @@ BEGIN_TEMPLATE
|
|||
|
||||
end
|
||||
|
||||
SUBST [ X, type, integer_size, is_big, big, int_type ]
|
||||
i ; 4 ; 32 ; .False. ; ; 4 ;;
|
||||
i8 ; 8 ; 64 ; .False. ; ; 4 ;;
|
||||
i2 ; 2 ; 16 ; .False. ; ; 4 ;;
|
||||
i ; 4 ; 32 ; .True. ; _big ; 8 ;;
|
||||
i8 ; 8 ; 64 ; .True. ; _big ; 8 ;;
|
||||
SUBST [ X, type, integer_size, is_big, big, int_type, intel ]
|
||||
i ; 4 ; 32 ; .False. ; ; 4 ; call ippsSortRadixIndexAscend_32s(x, 4, iorder, isize, iorder1) ;;
|
||||
i8 ; 8 ; 64 ; .False. ; ; 4 ; ;;
|
||||
i2 ; 2 ; 16 ; .False. ; ; 4 ; ;;
|
||||
i ; 4 ; 32 ; .True. ; _big ; 8 ; ;;
|
||||
i8 ; 8 ; 64 ; .True. ; _big ; 8 ; ;;
|
||||
END_TEMPLATE
|
||||
|
||||
|
||||
|
||||
|
|
|
|||
Loading…
Reference in New Issue