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Merge branch 'dev' into fix_ncsf

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Anthony Scemama 2021-05-31 13:22:28 +02:00 committed by GitHub
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24 changed files with 496 additions and 85 deletions
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14
RELEASE_NOTES.org
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@ -29,7 +29,7 @@
- Disk-based Davidson when too much memory is required
- Fixed bug in DIIS
- Fixed bug in molden (Au -> Angs)
*** User interface
- Added ~qp_basis~ script to install a basis set from the ~bse~
@ -38,7 +38,7 @@
~psi_coef_qp_edit~ to accelerate the opening of qp_edit with
large wave functions
- Removed ~etc/ninja.rc~
- Added flag to specify if the AOs are normalized
- Added flag to specify if the AOs are normalized
- Added flag to specify if the primitive Gaussians are normalized
- Added ~lin_dep_cutoff~, the cutoff for linear dependencies
- Davidson convergence threshold can be adapted from PT2
@ -51,7 +51,9 @@
- Added ~print_energy~
- Added ~print_hamiltonian~
- Added input for two body RDM
- Added keyword ~save_wf_after_selection~
- Added keyword ~save_wf_after_selection~
- Added a ~restore_symm~ flag to enforce the restoration of
symmetry in matrices
*** Code
@ -75,11 +77,11 @@
- Added ~V_ne_psi_energy~
- Added ~h_core_guess~ routine
- Fixed Laplacians in real space (indices)
-
- Added LIB file to add extra libs in plugin
ao_one_e_integral_zero
banned_excitations

6
bin/qp_export_as_tgz
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@ -99,7 +99,9 @@ function find_libs () {
}
function find_exec () {
find ${QP_ROOT}/$1 -perm /u+x -type f
for i in $@ ; do
find ${QP_ROOT}/$i -perm /u+x -type f
done
}
@ -119,7 +121,7 @@ fi
echo "Copying binary files"
# --------------------
FORTRAN_EXEC=$(find_exec src)
FORTRAN_EXEC=$(find_exec src/*/)
if [[ -z $FORTRAN_EXEC ]] ; then
error 'No Fortran binaries found.'
exit 1

4
config/ifort.cfg
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@ -7,9 +7,9 @@
#
[COMMON]
FC : ifort -fpic
LAPACK_LIB : -mkl=parallel
LAPACK_LIB : -mkl=parallel -lirc -lsvml -limf -lipps
IRPF90 : irpf90
IRPF90_FLAGS : --ninja --align=32
IRPF90_FLAGS : --ninja --align=32 -DINTEL
# Global options
################

4
config/ifort_avx.cfg
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@ -7,9 +7,9 @@
#
[COMMON]
FC : ifort -fpic
LAPACK_LIB : -mkl=parallel
LAPACK_LIB : -mkl=parallel -lirc -lsvml -limf -lipps
IRPF90 : irpf90
IRPF90_FLAGS : --ninja --align=32
IRPF90_FLAGS : --ninja --align=32 -DINTEL
# Global options
################

4
config/ifort_avx_mpi.cfg
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@ -7,9 +7,9 @@
#
[COMMON]
FC : mpiifort -fpic
LAPACK_LIB : -mkl=parallel
LAPACK_LIB : -mkl=parallel -lirc -lsvml -limf -lipps
IRPF90 : irpf90
IRPF90_FLAGS : --ninja --align=32 -DMPI
IRPF90_FLAGS : --ninja --align=32 -DMPI -DINTEL
# Global options
################

4
config/ifort_debug.cfg
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@ -7,9 +7,9 @@
#
[COMMON]
FC : ifort -fpic
LAPACK_LIB : -mkl=parallel
LAPACK_LIB : -mkl=parallel -lirc -lsvml -limf -lipps
IRPF90 : irpf90
IRPF90_FLAGS : --ninja --align=32 --assert
IRPF90_FLAGS : --ninja --align=32 --assert -DINTEL
# Global options
################

4
config/ifort_mpi.cfg
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@ -7,9 +7,9 @@
#
[COMMON]
FC : mpiifort -fpic
LAPACK_LIB : -mkl=parallel
LAPACK_LIB : -mkl=parallel -lirc -lsvml -limf -lipps
IRPF90 : irpf90
IRPF90_FLAGS : --ninja --align=32 -DMPI
IRPF90_FLAGS : --ninja --align=32 -DMPI -DINTEL
# Global options
################

8
config/ifort_rome.cfg
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@ -7,9 +7,9 @@
#
[COMMON]
FC : ifort -fpic
LAPACK_LIB : -mkl=parallel
LAPACK_LIB : -mkl=parallel -lirc -lsvml -limf -lipps
IRPF90 : irpf90
IRPF90_FLAGS : --ninja --align=32
IRPF90_FLAGS : --ninja --align=32 -DINTEL
# Global options
################
@ -31,8 +31,8 @@ OPENMP : 1 ; Append OpenMP flags
# -ftz : Flushes denormal results to zero
#
[OPT]
FC : -traceback
FCFLAGS : -O2 -ip -g -march=core-avx2 -align array64byte -fma -ftz -fomit-frame-pointer
FC : -traceback -shared-intel
FCFLAGS : -O2 -ip -g -march=core-avx2 -align array64byte -fma -ftz -fomit-frame-pointer
# Profiling flags
#################

6
config/ifort_xHost.cfg
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@ -6,10 +6,10 @@
# --align=32 : Align all provided arrays on a 32-byte boundary
#
[COMMON]
FC : ifort -fpic
LAPACK_LIB : -mkl=parallel
FC : ifort -fpic
LAPACK_LIB : -mkl=parallel -lirc -lsvml -limf -lipps
IRPF90 : irpf90
IRPF90_FLAGS : --ninja --align=64
IRPF90_FLAGS : --ninja --align=64 -DINTEL
# Global options
################

1
etc/local.rc
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@ -19,4 +19,3 @@
# export QP_NIC=lo
# export QP_NIC=ib0

2
external/irpf90 vendored

@ -1 +1 @@
Subproject commit 132a4a1661c9878d21dcbf0ac14f7fe9a3b110d0
Subproject commit 33ca5e1018f3bbb5e695e6ee558f5dac0753b271

11
scripts/compilation/qp_create_ninja
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@ -108,6 +108,17 @@ def ninja_create_env_variable(pwd_config_file):
lib_usr = get_compilation_option(pwd_config_file, "LIB")
str_lib = " ".join([lib_lapack, EZFIO_LIB, ZMQ_LIB, LIB, lib_usr])
# Read all LIB files in modules
libfile = "LIB"
try:
content = ""
with open(libfile,'r') as f:
content = f.read()
str_lib += " "+content
except IOError:
pass
l_string.append("LIB = {0} ".format(str_lib))
l_string.append("")

2
scripts/ezfio_interface/ezfio_generate_provider.py
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@ -82,6 +82,8 @@ END_PROVIDER
mpi_correspondance = {"integer": "MPI_INTEGER",
"integer*8": "MPI_INTEGER8",
"character*(32)": "MPI_CHARACTER",
"character*(64)": "MPI_CHARACTER",
"character*(256)": "MPI_CHARACTER",
"logical": "MPI_LOGICAL",
"double precision": "MPI_DOUBLE_PRECISION"}

19
src/ao_one_e_ints/pseudopot.f90
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@ -96,8 +96,12 @@ end
! x=cos(theta)
double precision function ylm_real(l,m,x,phi)
implicit double precision (a-h,o-z)
DIMENSION PM(0:100,0:100)
implicit none
integer :: MM, iabs_m, m, l
double precision :: pi, fourpi, factor, x, phi, coef
double precision :: xchap, ychap, zchap
double precision, external :: fact
double precision :: PM(0:100,0:100), plm
MM=100
pi=dacos(-1.d0)
fourpi=4.d0*pi
@ -1150,8 +1154,10 @@ end
! Output: PM(m,n) --- Pmn(x)
! =====================================================
!
IMPLICIT DOUBLE PRECISION (P,X)
DIMENSION PM(0:MM,0:(N+1))
implicit none
! IMPLICIT DOUBLE PRECISION (P,X)
integer :: MM, N, I, J, M
double precision :: PM(0:MM,0:(N+1)), X, XQ, XS
DOUBLE PRECISION, SAVE :: INVERSE(100) = 0.D0
DOUBLE PRECISION :: LS, II, JJ
IF (INVERSE(1) == 0.d0) THEN
@ -1202,8 +1208,9 @@ end
! P_l^|m|(cos(theta)) exp(i m phi)
subroutine erreur(x,n,rmoy,error)
implicit double precision(a-h,o-z)
dimension x(n)
implicit none
integer :: i, n
double precision :: x(n), rn, rn1, error, rmoy
! calcul de la moyenne
rmoy=0.d0
do i=1,n

6
src/cipsi/EZFIO.cfg
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@ -16,6 +16,12 @@ doc: Maximum number of allowed open shells. Using -1 selects all determinants
interface: ezfio,ocaml,provider
default: -1
[excitation_ref]
type: integer
doc: 1: Hartree-Fock determinant, 2:All determinants of the dominant configuration
interface: ezfio,ocaml,provider
default: 1
[excitation_max]
type: integer
doc: Maximum number of excitation with respect to the Hartree-Fock determinant. Using -1 selects all determinants

53
src/cipsi/selection.irp.f
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@ -253,12 +253,7 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
deallocate(exc_degree)
nmax=k-1
allocate(iorder(nmax))
do i=1,nmax
iorder(i) = i
enddo
call isort(indices,iorder,nmax)
deallocate(iorder)
call isort_noidx(indices,nmax)
! Start with 32 elements. Size will double along with the filtering.
allocate(preinteresting(0:32), prefullinteresting(0:32), &
@ -676,34 +671,48 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
logical :: do_cycle
if (excitation_max >= 0) then
do_cycle = .True.
do k=1,N_dominant_dets_of_cfgs
call get_excitation_degree(dominant_dets_of_cfgs(1,1,k),det(1,1),degree,N_int)
if (excitation_ref == 1) then
call get_excitation_degree(HF_bitmask,det(1,1),degree,N_int)
do_cycle = do_cycle .and. (degree > excitation_max)
enddo
else if (excitation_ref == 2) then
do k=1,N_dominant_dets_of_cfgs
call get_excitation_degree(dominant_dets_of_cfgs(1,1,k),det(1,1),degree,N_int)
do_cycle = do_cycle .and. (degree > excitation_max)
enddo
endif
if (do_cycle) cycle
endif
if (excitation_alpha_max >= 0) then
do_cycle = .True.
do k=1,N_dominant_dets_of_cfgs
call get_excitation_degree(dominant_dets_of_cfgs(1,1,k),det(1,1),degree,N_int)
do_cycle = do_cycle .and. (degree > excitation_alpha_max)
enddo
if (excitation_ref == 1) then
call get_excitation_degree_spin(HF_bitmask,det(1,1),degree,N_int)
do_cycle = do_cycle .and. (degree > excitation_max)
else if (excitation_ref == 2) then
do k=1,N_dominant_dets_of_cfgs
call get_excitation_degree_spin(dominant_dets_of_cfgs(1,1,k),det(1,1),degree,N_int)
do_cycle = do_cycle .and. (degree > excitation_alpha_max)
enddo
endif
if (do_cycle) cycle
endif
if (excitation_beta_max >= 0) then
do_cycle = .True.
do k=1,N_dominant_dets_of_cfgs
call get_excitation_degree(dominant_dets_of_cfgs(1,1,k),det(1,1),degree,N_int)
do_cycle = do_cycle .and. (degree > excitation_beta_max)
enddo
if (excitation_ref == 1) then
call get_excitation_degree_spin(HF_bitmask,det(1,2),degree,N_int)
do_cycle = do_cycle .and. (degree > excitation_max)
else if (excitation_ref == 2) then
do k=1,N_dominant_dets_of_cfgs
call get_excitation_degree(dominant_dets_of_cfgs(1,2,k),det(1,2),degree,N_int)
do_cycle = do_cycle .and. (degree > excitation_beta_max)
enddo
endif
if (do_cycle) cycle
endif
Hii = diag_H_mat_elem_fock(psi_det_generators(1,1,i_generator),det,fock_diag_tmp,N_int)
w = 0d0
@ -735,7 +744,7 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
double precision :: eigvalues(N_states+1)
double precision :: work(1+6*(N_states+1)+2*(N_states+1)**2)
integer :: iwork(3+5*(N_states+1)), info, k
integer :: info, k , iwork(N_states+1)
if (do_diag) then
double precision :: pt2_matrix(N_states+1,N_states+1)
@ -747,8 +756,8 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
pt2_matrix(N_states+1,istate) = mat(istate,p1,p2)
enddo
call DSYEVD( 'V', 'U', N_states+1, pt2_matrix, N_states+1, eigvalues, &
work, size(work), iwork, size(iwork), info )
call DSYEV( 'V', 'U', N_states+1, pt2_matrix, N_states+1, eigvalues, &
work, size(work), info )
if (info /= 0) then
print *, 'error in '//irp_here
stop -1
@ -756,7 +765,7 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
pt2_matrix = dabs(pt2_matrix)
iwork(1:N_states+1) = maxloc(pt2_matrix,DIM=1)
do k=1,N_states
e_pert(iwork(k)) = eigvalues(k) - E0(iwork(k))
e_pert(k) = eigvalues(iwork(k)) - E0(k)
enddo
endif

14
src/csf/sigma_vector.irp.f
View File

@ -1,9 +1,9 @@
BEGIN_PROVIDER [ integer, NSOMOMax]
&BEGIN_PROVIDER [ integer, NCSFMax]
&BEGIN_PROVIDER [ integer*8, NMO]
&BEGIN_PROVIDER [ integer, NBFMax]
&BEGIN_PROVIDER [ integer, n_CSF]
&BEGIN_PROVIDER [ integer, maxDetDimPerBF]
BEGIN_PROVIDER [ integer, NSOMOMax]
&BEGIN_PROVIDER [ integer, NCSFMax]
&BEGIN_PROVIDER [ integer*8, NMO]
&BEGIN_PROVIDER [ integer, NBFMax]
&BEGIN_PROVIDER [ integer, n_CSF]
&BEGIN_PROVIDER [ integer, maxDetDimPerBF]
implicit none
BEGIN_DOC
! Documentation for NSOMOMax
@ -45,7 +45,7 @@
n_CSF += ncfg * dimcsfpercfg
ncfgprev = cfg_seniority_index(i+2)
enddo
END_PROVIDER
END_PROVIDER
subroutine get_phase_qp_to_cfg(Ialpha, Ibeta, phaseout)

1
src/davidson/diagonalization_hcsf_dressed.irp.f
View File

@ -197,6 +197,7 @@ subroutine davidson_diag_csf_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,sze_csf,N
call write_int(6,N_st,'Number of states')
call write_int(6,N_st_diag,'Number of states in diagonalization')
call write_int(6,sze,'Number of determinants')
call write_int(6,sze_csf,'Number of CSFs')
call write_int(6,nproc_target,'Number of threads for diagonalization')
call write_double(6, r1, 'Memory(Gb)')
if (disk_based) then

7
src/mo_one_e_ints/EZFIO.cfg
View File

@ -47,10 +47,3 @@ type: Disk_access
doc: Read/Write |MO| one-electron integrals from/to disk [ Write | Read | None ]
interface: ezfio,provider,ocaml
default: None
[restore_symm]
type: logical
doc: If true, try to find symmetry in the MO coefficient matrices
interface: ezfio,provider,ocaml
default: True

40
src/mo_one_e_ints/pot_mo_pseudo_ints.irp.f
View File

@ -26,3 +26,43 @@ BEGIN_PROVIDER [double precision, mo_pseudo_integrals, (mo_num,mo_num)]
END_PROVIDER
BEGIN_PROVIDER [double precision, mo_pseudo_integrals_local, (mo_num,mo_num)]
implicit none
BEGIN_DOC
! Pseudopotential integrals in |MO| basis
END_DOC
if (do_pseudo) then
call ao_to_mo( &
ao_pseudo_integrals_local, &
size(ao_pseudo_integrals_local,1), &
mo_pseudo_integrals_local, &
size(mo_pseudo_integrals_local,1) &
)
else
mo_pseudo_integrals_local = 0.d0
endif
END_PROVIDER
BEGIN_PROVIDER [double precision, mo_pseudo_integrals_non_local, (mo_num,mo_num)]
implicit none
BEGIN_DOC
! Pseudopotential integrals in |MO| basis
END_DOC
if (do_pseudo) then
call ao_to_mo( &
ao_pseudo_integrals_non_local, &
size(ao_pseudo_integrals_non_local,1), &
mo_pseudo_integrals_non_local, &
size(mo_pseudo_integrals_non_local,1) &
)
else
mo_pseudo_integrals_non_local = 0.d0
endif
END_PROVIDER

14
src/two_body_rdm/two_e_dm_mo.irp.f
View File

@ -5,18 +5,14 @@ BEGIN_PROVIDER [double precision, two_e_dm_mo, (mo_num,mo_num,mo_num,mo_num)]
!
! <Psi| a^{\dagger}_{i \beta} a^{\dagger}_{j \beta} a_{l \beta} a_{k \beta} |Psi>
!
! WHERE ALL ORBITALS (i,j,k,l) BELONGS TO ALL OCCUPIED ORBITALS : core, inactive and active
! where the indices (i,j,k,l) belong to all MOs.
!
! THE NORMALIZATION (i.e. sum of diagonal elements) IS SET TO N_{elec} * (N_{elec} - 1)/2
! The normalization (i.e. sum of diagonal elements) is set to $N_{elec} * (N_{elec} - 1)/2$
!
! !!!!! WARNING !!!!! ALL SLATER DETERMINANTS IN PSI_DET MUST BELONG TO AN ACTIVE SPACE DEFINED BY "list_act"
! !!!!! WARNING !!!!! IF "no_core_density" then all elements involving at least one CORE MO are set to zero
! The state-averaged two-electron energy :
!
! !!!!! WARNING !!!!! IF "no_core_density" then all elements involving at least one CORE MO is set to zero
! The two-electron energy of each state can be computed as:
!
! \sum_{i,j,k,l = 1, n_core_inact_act_orb} two_e_dm_mo(i,j,k,l,istate) * < ii jj | kk ll >
!
! with ii = list_core_inact_act(i), jj = list_core_inact_act(j), kk = list_core_inact_act(k), ll = list_core_inact_act(l)
! \sum_{i,j,k,l = 1, mo_num} two_e_dm_mo(i,j,k,l) * < ii jj | kk ll >
END_DOC
two_e_dm_mo = 0.d0
integer :: i,j,k,l,iorb,jorb,korb,lorb,istate

5
src/utils/EZFIO.cfg Normal file
View File

@ -0,0 +1,5 @@
[restore_symm]
type: logical
doc: If true, try to find symmetry in the MO coefficient matrices
interface: ezfio,provider,ocaml
default: False

173
src/utils/intel.f90 Normal file
View File

@ -0,0 +1,173 @@
module intel
use, intrinsic :: iso_c_binding
interface
subroutine ippsSortAscend_32s_I(pSrc, len) bind(C, name='ippsSortAscend_32s_I')
use iso_c_binding
integer, intent(in), value :: len
integer, intent(inout) :: pSrc(len)
end
end interface
interface
subroutine ippsSortAscend_32f_I(pSrc, len) bind(C, name='ippsSortAscend_32f_I')
use iso_c_binding
integer, intent(in), value :: len
real, intent(inout) :: pSrc(len)
end
end interface
interface
subroutine ippsSortAscend_64s_I(pSrc, len) bind(C, name='ippsSortAscend_64s_I')
use iso_c_binding
integer, intent(in), value :: len
integer*8, intent(inout) :: pSrc(len)
end
end interface
interface
subroutine ippsSortAscend_64f_I(pSrc, len) bind(C, name='ippsSortAscend_64f_I')
use iso_c_binding
integer, intent(in), value :: len
double precision, intent(inout) :: pSrc(len)
end
end interface
interface
subroutine ippsSortRadixIndexGetBufferSize(len, dataType, pBufSize) bind(C, name='ippsSortRadixIndexGetBufferSize')
use iso_c_binding
integer, intent(in), value :: len
integer, intent(in), value :: dataType
integer, intent(out) :: pBufSize
end
end interface
interface
subroutine ippsSortRadixAscend_16s_I(pSrc, len, pTmp) bind(C, name='ippsSortRadixAscend_16s_I')
use iso_c_binding
integer, intent(in), value :: len
integer*2, intent(inout) :: pSrc(len)
character, intent(inout) :: pTmp(len)
end
end interface
interface
subroutine ippsSortRadixAscend_32s_I(pSrc, len, pTmp) bind(C, name='ippsSortRadixAscend_32s_I')
use iso_c_binding
integer, intent(in), value :: len
integer, intent(inout) :: pSrc(len)
character, intent(inout) :: pTmp(len)
end
end interface
interface
subroutine ippsSortRadixAscend_32f_I(pSrc, len, pTmp) bind(C, name='ippsSortRadixAscend_32f_I')
use iso_c_binding
integer, intent(in), value :: len
real, intent(inout) :: pSrc(len)
character, intent(inout) :: pTmp(len)
end
end interface
interface
subroutine ippsSortRadixAscend_64s_I(pSrc, len, pTmp) bind(C, name='ippsSortRadixAscend_64s_I')
use iso_c_binding
integer, intent(in), value :: len
integer*8, intent(inout) :: pSrc(len)
character, intent(inout) :: pTmp(len)
end
end interface
interface
subroutine ippsSortRadixAscend_64f_I(pSrc, len, pTmp) bind(C, name='ippsSortRadixAscend_64f_I')
use iso_c_binding
integer, intent(in), value :: len
double precision, intent(inout) :: pSrc(len)
character, intent(inout) :: pTmp(len)
end
end interface
interface
subroutine ippsSortRadixIndexAscend_16s(pSrc, srcStrideBytes, pDstIndx, len, pTmpIndx) bind(C, name='ippsSortRadixIndexAscend_16s')
use iso_c_binding
integer, intent(in), value :: len
integer*2, intent(inout) :: pSrc(len)
integer, intent(in), value :: srcStrideBytes
integer, intent(inout) :: pDstIndx(len)
character, intent(inout) :: pTmpIndx(len)
end
end interface
interface
subroutine ippsSortRadixIndexAscend_32s(pSrc, srcStrideBytes, pDstIndx, len, pTmpIndx) bind(C, name='ippsSortRadixIndexAscend_32s')
use iso_c_binding
integer, intent(in), value :: len
integer, intent(inout) :: pSrc(len)
integer, intent(in), value :: srcStrideBytes
integer, intent(inout) :: pDstIndx(len)
character, intent(inout) :: pTmpIndx(len)
end
end interface
interface
subroutine ippsSortRadixIndexAscend_32f(pSrc, srcStrideBytes, pDstIndx, len, pTmpIndx) bind(C,name='ippsSortRadixIndexAscend_32f')
use iso_c_binding
integer, intent(in), value :: len
real , intent(inout) :: pSrc(len)
integer, intent(in), value :: srcStrideBytes
integer, intent(inout) :: pDstIndx(len)
character, intent(inout) :: pTmpIndx(len)
end
end interface
interface
subroutine ippsSortRadixIndexAscend_64s(pSrc, srcStrideBytes, pDstIndx, len, pTmpIndx) bind(C, name='ippsSortRadixIndexAscend_64s')
use iso_c_binding
integer, intent(in), value :: len
integer*8, intent(inout) :: pSrc(len)
integer, intent(in), value :: srcStrideBytes
integer, intent(inout) :: pDstIndx(len)
character, intent(inout) :: pTmpIndx(len)
end
end interface
interface
subroutine ippsSortRadixIndexAscend_64f(pSrc, srcStrideBytes, pDstIndx, len, pTmpIndx) bind(C,name='ippsSortRadixIndexAscend_64f')
use iso_c_binding
integer, intent(in), value :: len
real*8 , intent(inout) :: pSrc(len)
integer, intent(in), value :: srcStrideBytes
integer, intent(inout) :: pDstIndx(len)
character, intent(inout) :: pTmpIndx(len)
end
end interface
interface
subroutine ippsSortIndexAscend_32f_I(pSrcDst, pDstIndx, len) bind(C,name='ippsSortIndexAscend_32f_I')
use iso_c_binding
real(4), intent(in) :: pSrcDst(*)
integer(4), intent(inout) :: pDstIndx(*)
integer(4), intent(in), value :: len
end
end interface
interface
subroutine ippsSortIndexAscend_32s_I(pSrcDst, pDstIndx, len) bind(C,name='ippsSortIndexAscend_32s_I')
use iso_c_binding
integer(4), intent(in) :: pSrcDst(*)
integer(4), intent(inout) :: pDstIndx(*)
integer(4), intent(in), value :: len
end
end interface
interface
subroutine ippsSortIndexAscend_64f_I(pSrcDst, pDstIndx, len) bind(C,name='ippsSortIndexAscend_64f_I')
use iso_c_binding
real(8), intent(in) :: pSrcDst(*)
integer(4), intent(inout) :: pDstIndx(*)
integer(4), intent(in), value :: len
end
end interface
interface
subroutine ippsSortIndexAscend_64s_I(pSrcDst, pDstIndx, len) bind(C,name='ippsSortIndexAscend_64s_I')
use iso_c_binding
integer(8), intent(in) :: pSrcDst(*)
integer(4), intent(inout) :: pDstIndx(*)
integer(4), intent(in), value :: len
end
end interface
interface
subroutine ippsSortIndexAscend_16s_I(pSrcDst, pDstIndx, len) bind(C,name='ippsSortIndexAscend_16s_I')
use iso_c_binding
integer(2), intent(in) :: pSrcDst(*)
integer(4), intent(inout) :: pDstIndx(*)
integer(4), intent(in), value :: len
end
end interface
end module

179
src/utils/sort.irp.f
View File

@ -57,7 +57,7 @@ BEGIN_TEMPLATE
$type :: c, tmp
integer :: itmp
integer :: i, j
if(isize<2)return
c = x( shiftr(first+last,1) )
@ -262,7 +262,60 @@ SUBST [ X, type ]
i2 ; integer*2 ;;
END_TEMPLATE
!---------------------- INTEL
IRP_IF INTEL
BEGIN_TEMPLATE
subroutine $Xsort(x,iorder,isize)
use intel
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
character, allocatable :: tmp(:)
if (isize < 2) return
call ippsSortRadixIndexGetBufferSize(isize, $ippsz, n)
allocate(tmp(n))
call ippsSortRadixIndexAscend_$ityp(x, $n, iorder, isize, tmp)
deallocate(tmp)
iorder(1:isize) = iorder(1:isize)+1
call $Xset_order(x,iorder,isize)
end
subroutine $Xsort_noidx(x,isize)
use intel
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 :: n
character, allocatable :: tmp(:)
if (isize < 2) return
call ippsSortRadixIndexGetBufferSize(isize, $ippsz, n)
allocate(tmp(n))
call ippsSortRadixAscend_$ityp_I(x, isize, tmp)
deallocate(tmp)
end
SUBST [ X, type, ityp, n, ippsz ]
; real ; 32f ; 4 ; 13 ;;
i ; integer ; 32s ; 4 ; 11 ;;
i2 ; integer*2 ; 16s ; 2 ; 7 ;;
END_TEMPLATE
BEGIN_TEMPLATE
subroutine $Xsort(x,iorder,isize)
implicit none
BEGIN_DOC
@ -289,12 +342,12 @@ BEGIN_TEMPLATE
endif
end subroutine $Xsort
SUBST [ X, type, Y ]
; real ; i ;;
d ; double precision ; i8 ;;
SUBST [ X, type ]
d ; double precision ;;
END_TEMPLATE
BEGIN_TEMPLATE
subroutine $Xsort(x,iorder,isize)
implicit none
BEGIN_DOC
@ -306,8 +359,112 @@ BEGIN_TEMPLATE
$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)
if (isize < 2) then
return
endif
call sorted_$Xnumber(x,isize,n)
if (isize == n) then
return
endif
if ( isize < 32) then
call insertion_$Xsort(x,iorder,isize)
else
call $Xradix_sort(x,iorder,isize,-1)
endif
end subroutine $Xsort
SUBST [ X, type ]
i8 ; integer*8 ;;
END_TEMPLATE
!---------------------- END INTEL
IRP_ELSE
!---------------------- NON-INTEL
BEGIN_TEMPLATE
subroutine $Xsort_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(:)
integer :: i
allocate(iorder(isize))
do i=1,isize
iorder(i)=i
enddo
call $Xsort(x,iorder,isize)
deallocate(iorder)
end subroutine $Xsort_noidx
SUBST [ X, type ]
; real ;;
d ; double precision ;;
i ; integer ;;
i8 ; integer*8 ;;
i2 ; integer*2 ;;
END_TEMPLATE
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
$type,intent(inout) :: x(isize)
integer,intent(inout) :: iorder(isize)
integer :: n
if (isize < 2) then
return
endif
! call sorted_$Xnumber(x,isize,n)
! if (isize == n) then
! return
! endif
if ( isize < 32) then
call insertion_$Xsort(x,iorder,isize)
else
! call heap_$Xsort(x,iorder,isize)
call quick_$Xsort(x,iorder,isize)
endif
end subroutine $Xsort
SUBST [ X, type ]
; real ;;
d ; double precision ;;
END_TEMPLATE
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
$type,intent(inout) :: x(isize)
integer,intent(inout) :: iorder(isize)
integer :: n
if (isize < 2) then
return
endif
call sorted_$Xnumber(x,isize,n)
if (isize == n) then
return
endif
if ( isize < 32) then
call insertion_$Xsort(x,iorder,isize)
else
call $Xradix_sort(x,iorder,isize,-1)
endif
end subroutine $Xsort
SUBST [ X, type ]
@ -316,6 +473,11 @@ SUBST [ X, type ]
i2 ; integer*2 ;;
END_TEMPLATE
IRP_ENDIF
!---------------------- END NON-INTEL
BEGIN_TEMPLATE
subroutine $Xset_order(x,iorder,isize)
implicit none
@ -413,10 +575,12 @@ 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)
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
@ -646,3 +810,4 @@ SUBST [ X, type, integer_size, is_big, big, int_type ]
END_TEMPLATE