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Merge branch 'master' of github.com:LCPQ/quantum_package

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This commit is contained in:
Manu 2014-06-06 16:22:59 +02:00
commit 4896d1cc8a
10 changed files with 183 additions and 70 deletions
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18
scripts/generate_h_apply.py
View File

@ -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, &
!$OMP hole_save,ispin,jj,l_a,ib_jb_pairs,array_pairs, &
!$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)"""

42
src/BiInts/map_integrals.irp.f
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@ -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

2
src/CISD/H_apply.irp.f
View File

@ -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

2
src/CISD_SC2_selected/H_apply.irp.f
View File

@ -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

2
src/CISD_selected/H_apply.irp.f
View File

@ -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

120
src/Dets/H_apply_template.f
View File

@ -26,6 +26,7 @@ subroutine $subroutine_diexc(key_in, hole_1,particl_1, hole_2, particl_2, i_gene
double precision :: mo_bielec_integral
integer, allocatable :: ia_ja_pairs(:,:,:)
integer, allocatable :: ib_jb_pairs(:,:)
double precision :: diag_H_mat_elem
integer :: iproc
integer(omp_lock_kind), save :: lck, ifirst=0
@ -60,7 +61,8 @@ subroutine $subroutine_diexc(key_in, hole_1,particl_1, hole_2, particl_2, i_gene
call bitstring_to_list(particle(1,2),occ_particle(1,2),N_elec_in_key_part_1(2),N_int)
call bitstring_to_list(hole(1,1),occ_hole(1,1),N_elec_in_key_hole_1(1),N_int)
call bitstring_to_list(hole(1,2),occ_hole(1,2),N_elec_in_key_hole_1(2),N_int)
allocate (ia_ja_pairs(2,0:(elec_alpha_num)*mo_tot_num,2))
allocate (ia_ja_pairs(2,0:(elec_alpha_num)*mo_tot_num,2), &
ib_jb_pairs(2,0:(elec_alpha_num)*mo_tot_num))
do ispin=1,2
i=0
@ -86,6 +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
@ -126,63 +130,41 @@ 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
i=0
do kk = 1,N_elec_in_key_hole_2(other_spin)
hole = hole_save
i_b = occ_hole_tmp(kk,other_spin)
ASSERT (i_b > 0)
ASSERT (i_b <= mo_tot_num)
k = ishft(i_b-1,-bit_kind_shift)+1
j = i_b-ishft(k-1,bit_kind_shift)-1
hole(k,other_spin) = ibclr(hole(k,other_spin),j)
do jjj=1,N_elec_in_key_part_2(other_spin) ! particule
j_b = occ_particle_tmp(jjj,other_spin)
ASSERT (j_b > 0)
ASSERT (j_b <= mo_tot_num)
key = hole
k = ishft(j_b-1,-bit_kind_shift)+1
l = j_b-ishft(k-1,bit_kind_shift)-1
key(k,other_spin) = ibset(key(k,other_spin),l)
key_idx += 1
do k=1,N_int
keys_out(k,1,key_idx) = key(k,1)
keys_out(k,2,key_idx) = key(k,2)
enddo
ASSERT (key_idx <= size_max)
if (key_idx == size_max) then
$keys_work
key_idx = 0
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
! endif
enddo
if (abort_here) then
exit
endif
enddo
endif
! does all the mono excitations of the same spin
do kk = 1,N_elec_in_key_hole_2(ispin)
i_b = occ_hole_tmp(kk,ispin)
ASSERT (i_b > 0)
ASSERT (i_b <= mo_tot_num)
if (i_b <= i_a.or.i_b == j_a) cycle
hole = hole_save
k = ishft(i_b-1,-bit_kind_shift)+1
j = i_b-ishft(k-1,bit_kind_shift)-1
hole(k,ispin) = ibclr(hole(k,ispin),j)
do jjj=1,N_elec_in_key_part_2(ispin)
j_b = occ_particle_tmp(jjj,ispin)
ASSERT (j_b > 0)
ASSERT (j_b <= mo_tot_num)
if (j_b <= j_a) cycle
ib_jb_pairs(1,0) = i
do kk = 1,ib_jb_pairs(1,0)
hole = hole_save
i_b = ib_jb_pairs(1,kk)
j_b = ib_jb_pairs(2,kk)
k = ishft(i_b-1,-bit_kind_shift)+1
j = i_b-ishft(k-1,bit_kind_shift)-1
hole(k,other_spin) = ibclr(hole(k,other_spin),j)
key = hole
k = ishft(j_b-1,-bit_kind_shift)+1
l = j_b-ishft(k-1,bit_kind_shift)-1
key(k,ispin) = ibset(key(k,ispin),l)
!! a^((+)_j_b(ispin) a_i_b(ispin) : mono exc :: orb(i_b,ispin) --> orb(j_b,ispin)
key(k,other_spin) = ibset(key(k,other_spin),l)
key_idx += 1
do k=1,N_int
keys_out(k,1,key_idx) = key(k,1)
@ -197,18 +179,66 @@ subroutine $subroutine_diexc(key_in, hole_1,particl_1, hole_2, particl_2, i_gene
exit
endif
enddo
enddo! kk
endif
! does all the mono excitations of the same spin
i=0
do kk = 1,N_elec_in_key_hole_2(ispin)
i_b = occ_hole_tmp(kk,ispin)
if (i_b <= i_a.or.i_b == j_a) cycle
ASSERT (i_b > 0)
ASSERT (i_b <= mo_tot_num)
do jjj=1,N_elec_in_key_part_2(ispin) ! particule
j_b = occ_particle_tmp(jjj,ispin)
ASSERT (j_b > 0)
ASSERT (j_b <= mo_tot_num)
if (j_b <= j_a) cycle
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
do kk = 1,ib_jb_pairs(1,0)
hole = hole_save
i_b = ib_jb_pairs(1,kk)
j_b = ib_jb_pairs(2,kk)
k = ishft(i_b-1,-bit_kind_shift)+1
j = i_b-ishft(k-1,bit_kind_shift)-1
hole(k,ispin) = ibclr(hole(k,ispin),j)
key = hole
k = ishft(j_b-1,-bit_kind_shift)+1
l = j_b-ishft(k-1,bit_kind_shift)-1
key(k,ispin) = ibset(key(k,ispin),l)
key_idx += 1
do k=1,N_int
keys_out(k,1,key_idx) = key(k,1)
keys_out(k,2,key_idx) = key(k,2)
enddo
ASSERT (key_idx <= size_max)
if (key_idx == size_max) then
$keys_work
key_idx = 0
endif
if (abort_here) then
exit
endif
enddo ! kk
enddo ! ii
$omp_enddo
enddo ! ispin
$keys_work
$deinit_thread
deallocate (ia_ja_pairs, &
deallocate (ia_ja_pairs, ib_jb_pairs, &
keys_out, hole_save, &
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
@ -235,11 +265,13 @@ subroutine $subroutine_monoexc(key_in, hole_1,particl_1,i_generator $parameters
integer :: ii,i,jj,j,k,ispin,l
integer,allocatable :: occ_particle(:,:), occ_hole(:,:)
integer,allocatable :: occ_particle_tmp(:,:), occ_hole_tmp(:,:)
integer,allocatable :: ib_jb_pairs(:,:)
integer :: kk,pp,other_spin,key_idx
integer :: N_elec_in_key_hole_1(2),N_elec_in_key_part_1(2)
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

22
src/Dets/README.rst
View File

@ -83,7 +83,7 @@ Documentation
.br
Initial guess vectors are not necessarily orthonormal
`repeat_excitation <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/SC2.irp.f#L215>`_
`repeat_excitation <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/SC2.irp.f#L220>`_
Undocumented
`connected_to_ref <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/connected_to_ref.irp.f#L95>`_
@ -152,7 +152,7 @@ Documentation
`davidson_threshold <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/davidson.irp.f#L374>`_
Can be : [ energy | residual | both | wall_time | cpu_time | iterations ]
`det_search_key <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L180>`_
`det_search_key <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L195>`_
Return an integer*8 corresponding to a determinant index for searching
`n_det <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L20>`_
@ -164,35 +164,35 @@ Documentation
`n_states <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L3>`_
Number of states to consider
`psi_average_norm_contrib <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L93>`_
`psi_average_norm_contrib <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L108>`_
Contribution of determinants to the state-averaged density
`psi_average_norm_contrib_sorted <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L114>`_
`psi_average_norm_contrib_sorted <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L129>`_
Wave function sorted by determinants contribution to the norm (state-averaged)
`psi_coef <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L65>`_
The wave function. Initialized with Hartree-Fock if the EZFIO file
`psi_coef <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L86>`_
The wave function coefficients. Initialized with Hartree-Fock if the EZFIO file
is empty
`psi_coef_sorted <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L113>`_
`psi_coef_sorted <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L128>`_
Wave function sorted by determinants contribution to the norm (state-averaged)
`psi_coef_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L144>`_
`psi_coef_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L159>`_
Determinants on which we apply <i|H|psi> for perturbation.
o They are sorted by determinants interpreted as integers. Useful
to accelerate the search of a determinant
`psi_det <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L64>`_
The wave function. Initialized with Hartree-Fock if the EZFIO file
The wave function determinants. Initialized with Hartree-Fock if the EZFIO file
is empty
`psi_det_size <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L56>`_
Size of the psi_det/psi_coef arrays
`psi_det_sorted <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L112>`_
`psi_det_sorted <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L127>`_
Wave function sorted by determinants contribution to the norm (state-averaged)
`psi_det_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L143>`_
`psi_det_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L158>`_
Determinants on which we apply <i|H|psi> for perturbation.
o They are sorted by determinants interpreted as integers. Useful
to accelerate the search of a determinant

4
src/Full_CI/H_apply.irp.f
View File

@ -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

2
src/MP2/H_apply.irp.f
View File

@ -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

39
src/Utils/map_module.f90
View File

@ -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