mirror of
https://github.com/LCPQ/quantum_package
synced 2024-06-25 22:52:15 +02:00
Acceleration for single ref methods
This commit is contained in:
parent
7e0b254c48
commit
103a3d92f4
|
|
@ -22,17 +22,17 @@ printout_always
|
|||
deinit_thread
|
||||
skip
|
||||
init_main
|
||||
filter_integrals
|
||||
""".split()
|
||||
|
||||
class H_apply(object):
|
||||
|
||||
def __init__(self,sub,openmp=True):
|
||||
def __init__(self,sub,SingleRef=False):
|
||||
s = {}
|
||||
for k in keywords:
|
||||
s[k] = ""
|
||||
s["subroutine"] = "H_apply_%s"%(sub)
|
||||
s["params_post"] = ""
|
||||
self.openmp = openmp
|
||||
|
||||
self.selection_pt2 = None
|
||||
self.perturbation = None
|
||||
|
|
@ -41,7 +41,7 @@ class H_apply(object):
|
|||
s["omp_parallel"] = """!$OMP PARALLEL DEFAULT(SHARED) &
|
||||
!$OMP PRIVATE(i,j,k,l,keys_out,hole,particle, &
|
||||
!$OMP occ_particle,occ_hole,j_a,k_a,other_spin, &
|
||||
!$OMP hole_save,ispin,jj,l_a,ib_jb_pairs, &
|
||||
!$OMP hole_save,ispin,jj,l_a,ib_jb_pairs,array_pairs, &
|
||||
!$OMP accu,i_a,hole_tmp,particle_tmp,occ_particle_tmp, &
|
||||
!$OMP occ_hole_tmp,key_idx,i_b,j_b,key,N_elec_in_key_part_1,&
|
||||
!$OMP N_elec_in_key_hole_1,N_elec_in_key_part_2, &
|
||||
|
|
@ -58,6 +58,12 @@ class H_apply(object):
|
|||
|
||||
s["keys_work"] += "call fill_H_apply_buffer_no_selection(key_idx,keys_out,N_int,iproc)"
|
||||
|
||||
s["filter_integrals"] = "array_pairs = .True."
|
||||
if SingleRef:
|
||||
s["filter_integrals"] = """
|
||||
call get_mo_bielec_integrals_existing_ik(i_a,j_a,mo_tot_num,array_pairs,mo_integrals_map)
|
||||
"""
|
||||
|
||||
s["generate_psi_guess"] = """
|
||||
! Sort H_jj to find the N_states lowest states
|
||||
integer :: i
|
||||
|
|
@ -83,9 +89,6 @@ class H_apply(object):
|
|||
deallocate(H_jj,iorder)
|
||||
"""
|
||||
|
||||
if not openmp:
|
||||
for k in s:
|
||||
s[k] = ""
|
||||
s["size_max"] = str(1024*128)
|
||||
s["copy_buffer"] = "call copy_h_apply_buffer_to_wf"
|
||||
s["printout_now"] = """write(output_Dets,*) &
|
||||
|
|
@ -192,8 +195,7 @@ class H_apply(object):
|
|||
pt2_old(k) = pt2(k)
|
||||
enddo
|
||||
"""
|
||||
if self.openmp:
|
||||
self.data["omp_parallel"] += """&
|
||||
self.data["omp_parallel"] += """&
|
||||
!$OMP SHARED(N_st) PRIVATE(e_2_pert_buffer,coef_pert_buffer) &
|
||||
!$OMP PRIVATE(sum_e_2_pert, sum_norm_pert, sum_H_pert_diag)"""
|
||||
|
||||
|
|
|
|||
|
|
@ -232,6 +232,48 @@ subroutine get_mo_bielec_integrals(j,k,l,sze,out_val,map)
|
|||
call map_get_many(map, hash, out_val, sze)
|
||||
end
|
||||
|
||||
subroutine get_mo_bielec_integrals_existing_ik(j,l,sze,out_array,map)
|
||||
use map_module
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Returns multiple integrals <ij|kl> in the MO basis, all
|
||||
! i for j,k,l fixed.
|
||||
END_DOC
|
||||
integer, intent(in) :: j,l, sze
|
||||
logical, intent(out) :: out_array(sze,sze)
|
||||
type(map_type), intent(inout) :: map
|
||||
integer :: i,k,kk,ll,m
|
||||
integer*8,allocatable :: hash(:)
|
||||
integer ,allocatable :: pairs(:,:), iorder(:)
|
||||
PROVIDE mo_bielec_integrals_in_map
|
||||
allocate (hash(sze*sze), pairs(2,sze*sze),iorder(sze*sze))
|
||||
|
||||
kk=0
|
||||
do k=1,sze
|
||||
do i=1,sze
|
||||
kk += 1
|
||||
!DIR$ FORCEINLINE
|
||||
call bielec_integrals_index(i,j,k,l,hash(kk))
|
||||
pairs(1,kk) = i
|
||||
pairs(2,kk) = k
|
||||
iorder(kk) = kk
|
||||
enddo
|
||||
enddo
|
||||
|
||||
logical :: integral_is_in_map
|
||||
call i8radix_sort(hash,iorder,kk,-1)
|
||||
call map_exists_many(mo_integrals_map, hash, kk)
|
||||
|
||||
do ll=1,kk
|
||||
m = iorder(ll)
|
||||
i=pairs(1,m)
|
||||
k=pairs(2,m)
|
||||
out_array(i,k) = (hash(ll) /= 0_8)
|
||||
enddo
|
||||
|
||||
deallocate(pairs,hash,iorder)
|
||||
end
|
||||
|
||||
integer*8 function get_mo_map_size()
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
|
|
|
|||
|
|
@ -3,7 +3,7 @@
|
|||
|
||||
BEGIN_SHELL [ /usr/bin/env python ]
|
||||
from generate_h_apply import H_apply
|
||||
H = H_apply("cisd",openmp=True)
|
||||
H = H_apply("cisd")
|
||||
print H
|
||||
END_SHELL
|
||||
|
||||
|
|
|
|||
|
|
@ -3,7 +3,7 @@ BEGIN_SHELL [ /usr/bin/env python ]
|
|||
from generate_h_apply import *
|
||||
from perturbation import perturbations
|
||||
|
||||
s = H_apply("PT2",openmp=True)
|
||||
s = H_apply("PT2",SingleRef=True)
|
||||
s.set_perturbation("epstein_nesbet_sc2_projected")
|
||||
print s
|
||||
END_SHELL
|
||||
|
|
|
|||
|
|
@ -4,7 +4,7 @@ from generate_h_apply import *
|
|||
from perturbation import perturbations
|
||||
|
||||
for perturbation in perturbations:
|
||||
s = H_apply("cisd_selection_"+perturbation,openmp=True)
|
||||
s = H_apply("cisd_selection_"+perturbation)
|
||||
s.set_selection_pt2(perturbation)
|
||||
print s
|
||||
END_SHELL
|
||||
|
|
|
|||
|
|
@ -88,6 +88,8 @@ subroutine $subroutine_diexc(key_in, hole_1,particl_1, hole_2, particl_2, i_gene
|
|||
integer :: i_a,j_a,i_b,j_b,k_a,l_a,k_b,l_b
|
||||
integer(bit_kind) :: test(N_int,2)
|
||||
double precision :: accu
|
||||
logical, allocatable :: array_pairs(:,:)
|
||||
allocate(array_pairs(mo_tot_num,mo_tot_num))
|
||||
accu = 0.d0
|
||||
do ispin=1,2
|
||||
other_spin = iand(ispin,1)+1
|
||||
|
|
@ -128,6 +130,9 @@ subroutine $subroutine_diexc(key_in, hole_1,particl_1, hole_2, particl_2, i_gene
|
|||
|
||||
! hole = a^(+)_j_a(ispin) a_i_a(ispin)|key_in> : mono exc :: orb(i_a,ispin) --> orb(j_a,ispin)
|
||||
hole_save = hole
|
||||
|
||||
! Build array of the non-zero integrals of second excitation
|
||||
$filter_integrals
|
||||
if (ispin == 1) then
|
||||
integer :: jjj
|
||||
|
||||
|
|
@ -140,9 +145,11 @@ subroutine $subroutine_diexc(key_in, hole_1,particl_1, hole_2, particl_2, i_gene
|
|||
j_b = occ_particle_tmp(jjj,other_spin)
|
||||
ASSERT (j_b > 0)
|
||||
ASSERT (j_b <= mo_tot_num)
|
||||
i+= 1
|
||||
ib_jb_pairs(1,i) = i_b
|
||||
ib_jb_pairs(2,i) = j_b
|
||||
if (array_pairs(i_b,j_b)) then
|
||||
i+= 1
|
||||
ib_jb_pairs(1,i) = i_b
|
||||
ib_jb_pairs(2,i) = j_b
|
||||
endif
|
||||
enddo
|
||||
enddo
|
||||
ib_jb_pairs(1,0) = i
|
||||
|
|
@ -186,9 +193,11 @@ subroutine $subroutine_diexc(key_in, hole_1,particl_1, hole_2, particl_2, i_gene
|
|||
ASSERT (j_b > 0)
|
||||
ASSERT (j_b <= mo_tot_num)
|
||||
if (j_b <= j_a) cycle
|
||||
i+= 1
|
||||
ib_jb_pairs(1,i) = i_b
|
||||
ib_jb_pairs(2,i) = j_b
|
||||
if (array_pairs(i_b,j_b)) then
|
||||
i+= 1
|
||||
ib_jb_pairs(1,i) = i_b
|
||||
ib_jb_pairs(2,i) = j_b
|
||||
endif
|
||||
enddo
|
||||
enddo
|
||||
ib_jb_pairs(1,0) = i
|
||||
|
|
@ -229,7 +238,7 @@ subroutine $subroutine_diexc(key_in, hole_1,particl_1, hole_2, particl_2, i_gene
|
|||
key,hole, particle, hole_tmp,&
|
||||
particle_tmp, occ_particle, &
|
||||
occ_hole, occ_particle_tmp,&
|
||||
occ_hole_tmp)
|
||||
occ_hole_tmp,array_pairs)
|
||||
$omp_end_parallel
|
||||
$finalization
|
||||
end
|
||||
|
|
@ -262,6 +271,7 @@ subroutine $subroutine_monoexc(key_in, hole_1,particl_1,i_generator $parameters
|
|||
integer :: N_elec_in_key_hole_2(2),N_elec_in_key_part_2(2)
|
||||
|
||||
integer, allocatable :: ia_ja_pairs(:,:,:)
|
||||
logical, allocatable :: array_pairs(:,:)
|
||||
double precision :: diag_H_mat_elem
|
||||
integer :: iproc
|
||||
integer(omp_lock_kind), save :: lck, ifirst=0
|
||||
|
|
|
|||
|
|
@ -2,11 +2,11 @@ use bitmasks
|
|||
BEGIN_SHELL [ /usr/bin/env python ]
|
||||
from generate_h_apply import *
|
||||
|
||||
s = H_apply("FCI",openmp=True)
|
||||
s = H_apply("FCI")
|
||||
s.set_selection_pt2("epstein_nesbet_2x2")
|
||||
print s
|
||||
|
||||
s = H_apply("FCI_PT2",openmp=True)
|
||||
s = H_apply("FCI_PT2")
|
||||
s.set_perturbation("epstein_nesbet_2x2")
|
||||
print s
|
||||
|
||||
|
|
|
|||
|
|
@ -3,7 +3,7 @@ BEGIN_SHELL [ /usr/bin/env python ]
|
|||
from generate_h_apply import *
|
||||
from perturbation import perturbations
|
||||
|
||||
s = H_apply("mp2",openmp=True)
|
||||
s = H_apply("mp2")
|
||||
s.set_perturbation("Moller_plesset")
|
||||
print s
|
||||
END_SHELL
|
||||
|
|
|
|||
|
|
@ -495,7 +495,7 @@ subroutine map_get_many(map, key, value, sze)
|
|||
integer(key_kind), intent(in) :: key(sze)
|
||||
real(integral_kind), intent(out) :: value(sze)
|
||||
integer :: i
|
||||
integer(map_size_kind) :: idx_cache, idx_cache_prev
|
||||
integer(map_size_kind) :: idx_cache
|
||||
integer(cache_map_size_kind) :: ibegin, iend
|
||||
integer(cache_map_size_kind), allocatable :: idx(:)
|
||||
!DIR$ ATTRIBUTES ALIGN : 64 :: idx
|
||||
|
|
@ -518,6 +518,43 @@ subroutine map_get_many(map, key, value, sze)
|
|||
deallocate(idx)
|
||||
end
|
||||
|
||||
subroutine map_exists_many(map, key, sze)
|
||||
use map_module
|
||||
implicit none
|
||||
type (map_type), intent(inout) :: map
|
||||
integer, intent(in) :: sze
|
||||
integer(key_kind), intent(inout):: key(sze)
|
||||
integer :: i
|
||||
integer(map_size_kind) :: idx_cache, idx_cache_prev
|
||||
integer(cache_map_size_kind) :: ibegin, iend
|
||||
integer(cache_map_size_kind), allocatable :: idx(:)
|
||||
!DIR$ ATTRIBUTES ALIGN : 64 :: idx
|
||||
|
||||
idx_cache_prev = -1_map_size_kind
|
||||
allocate(idx(sze))
|
||||
do i=1,sze
|
||||
idx_cache = ishft(key(i),map_shift)
|
||||
iend = map%map(idx_cache)%n_elements
|
||||
if (idx_cache == idx_cache_prev) then
|
||||
if ((idx(i-1) > 0_cache_map_size_kind).and.(idx(i-1) < iend)) then
|
||||
if ((key(i) == key(i-1)+1).and.(map%map(idx_cache)%key(idx(i-1))+1) == key(i)) then
|
||||
idx(i) = idx(i-1)+1
|
||||
cycle
|
||||
endif
|
||||
endif
|
||||
endif
|
||||
!DIR$ FORCEINLINE
|
||||
call search_key_big_interval(key(i),map%map(idx_cache)%key, iend, idx(i), 1, iend)
|
||||
idx_cache_prev = idx_cache
|
||||
enddo
|
||||
do i=1,sze
|
||||
idx_cache = ishft(key(i),map_shift)
|
||||
if (idx(i) <= 0) then
|
||||
key(i) = 0_key_kind
|
||||
endif
|
||||
enddo
|
||||
deallocate(idx)
|
||||
end
|
||||
|
||||
subroutine search_key_big(key,X,sze,idx)
|
||||
use map_module
|
||||
|
|
|
|||
Loading…
Reference in New Issue
Block a user