mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-21 19:13:29 +01:00
Merge branch 'dev' into fix_ncsf
This commit is contained in:
GitHub
commit
3d03161a78
@ -52,6 +52,8 @@
|
||||
- Added ~print_hamiltonian~
|
||||
- Added input for two body RDM
|
||||
- Added keyword ~save_wf_after_selection~
|
||||
- Added a ~restore_symm~ flag to enforce the restoration of
|
||||
symmetry in matrices
|
||||
|
||||
*** Code
|
||||
|
||||
@ -75,7 +77,7 @@
|
||||
- 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
|
||||
|
||||
@ -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
|
||||
|
||||
@ -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
|
||||
################
|
||||
|
||||
@ -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
|
||||
################
|
||||
|
||||
@ -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
|
||||
################
|
||||
|
||||
@ -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
|
||||
################
|
||||
|
||||
@ -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
|
||||
################
|
||||
|
||||
@ -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
|
||||
################
|
||||
@ -31,7 +31,7 @@ OPENMP : 1 ; Append OpenMP flags
|
||||
# -ftz : Flushes denormal results to zero
|
||||
#
|
||||
[OPT]
|
||||
FC : -traceback
|
||||
FC : -traceback -shared-intel
|
||||
FCFLAGS : -O2 -ip -g -march=core-avx2 -align array64byte -fma -ftz -fomit-frame-pointer
|
||||
|
||||
# Profiling flags
|
||||
|
||||
@ -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=64
|
||||
IRPF90_FLAGS : --ninja --align=64 -DINTEL
|
||||
|
||||
# Global options
|
||||
################
|
||||
|
||||
@ -19,4 +19,3 @@
|
||||
# export QP_NIC=lo
|
||||
# export QP_NIC=ib0
|
||||
|
||||
|
||||
|
||||
2
external/irpf90
vendored
2
external/irpf90
vendored
@ -1 +1 @@
|
||||
Subproject commit 132a4a1661c9878d21dcbf0ac14f7fe9a3b110d0
|
||||
Subproject commit 33ca5e1018f3bbb5e695e6ee558f5dac0753b271
|
||||
@ -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("")
|
||||
|
||||
@ -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"}
|
||||
|
||||
|
||||
@ -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
|
||||
|
||||
@ -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
|
||||
|
||||
@ -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
|
||||
|
||||
|
||||
@ -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)
|
||||
|
||||
@ -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
|
||||
|
||||
@ -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
|
||||
|
||||
@ -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
|
||||
|
||||
|
||||
|
||||
@ -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
5
src/utils/EZFIO.cfg
Normal 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
173
src/utils/intel.f90
Normal 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
|
||||
@ -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
|
||||
|
||||
|
||||
|
||||
|
||||
Loading…
Reference in New Issue
Block a user