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mirror of https://github.com/LCPQ/quantum_package synced 2024-12-23 04:43:50 +01:00

Fixed bugs of DDCI

This commit is contained in:
Manu 2015-03-25 12:06:50 +01:00
parent 85d611c1ba
commit 29143cbe0a
4 changed files with 139 additions and 13 deletions

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@ -24,6 +24,10 @@ skip
init_main init_main
filter_integrals filter_integrals
filter2h2p filter2h2p
filterhole
filterparticle
do_double_excitations
check_double_excitation
""".split() """.split()
class H_apply(object): class H_apply(object):
@ -116,6 +120,21 @@ class H_apply(object):
buffer = buffer.replace('$'+key, value) buffer = buffer.replace('$'+key, value)
return buffer return buffer
def unset_double_excitations(self):
self["do_double_excitations"] = ".False."
self["check_double_excitation"] = """
check_double_excitation = .False.
"""
def set_filter_holes(self):
self["filterhole"] = """
if(iand(ibset(0_bit_kind,j),hole(k,other_spin)).eq.0_bit_kind )cycle
"""
def set_filter_particl(self):
self["filterparticle"] = """
if(iand(ibset(0_bit_kind,j_a),hole(k_a,other_spin)).eq.0_bit_kind )cycle
"""
def set_filter_2h_2p(self): def set_filter_2h_2p(self):
self["filter2h2p"] = """ self["filter2h2p"] = """
! ! DIR$ FORCEINLINE ! ! DIR$ FORCEINLINE

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@ -36,6 +36,11 @@ subroutine $subroutine_diexc(key_in, hole_1,particl_1, hole_2, particl_2, i_gene
ifirst=1 ifirst=1
endif endif
logical :: check_double_excitation
check_double_excitation = .True.
$initialization $initialization
$omp_parallel $omp_parallel
@ -276,6 +281,12 @@ subroutine $subroutine_monoexc(key_in, hole_1,particl_1,i_generator,iproc $param
logical, allocatable :: array_pairs(:,:) logical, allocatable :: array_pairs(:,:)
double precision :: diag_H_mat_elem double precision :: diag_H_mat_elem
integer(omp_lock_kind), save :: lck, ifirst=0 integer(omp_lock_kind), save :: lck, ifirst=0
logical :: check_double_excitation
check_double_excitation = .True.
$check_double_excitation
if (ifirst == 0) then if (ifirst == 0) then
ifirst=1 ifirst=1
!$ call omp_init_lock(lck) !$ call omp_init_lock(lck)
@ -333,9 +344,11 @@ subroutine $subroutine_monoexc(key_in, hole_1,particl_1,i_generator,iproc $param
hole = key_in hole = key_in
k = ishft(i_a-1,-bit_kind_shift)+1 k = ishft(i_a-1,-bit_kind_shift)+1
j = i_a-ishft(k-1,bit_kind_shift)-1 j = i_a-ishft(k-1,bit_kind_shift)-1
$filterhole
hole(k,ispin) = ibclr(hole(k,ispin),j) hole(k,ispin) = ibclr(hole(k,ispin),j)
k_a = ishft(j_a-1,-bit_kind_shift)+1 k_a = ishft(j_a-1,-bit_kind_shift)+1
l_a = j_a-ishft(k_a-1,bit_kind_shift)-1 l_a = j_a-ishft(k_a-1,bit_kind_shift)-1
$filterparticle
hole(k_a,ispin) = ibset(hole(k_a,ispin),l_a) hole(k_a,ispin) = ibset(hole(k_a,ispin),l_a)
$filter2h2p $filter2h2p
key_idx += 1 key_idx += 1

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@ -11,7 +11,6 @@ s.set_perturbation("epstein_nesbet_2x2")
print s print s
if False:
s = H_apply("FCI_mono") s = H_apply("FCI_mono")
s.set_selection_pt2("epstein_nesbet_2x2") s.set_selection_pt2("epstein_nesbet_2x2")
s.unset_double_excitations() s.unset_double_excitations()

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@ -11,6 +11,10 @@ module map_module
! as integer*2 and is found by applying the map_mask ! as integer*2 and is found by applying the map_mask
! to the initial key. The element are found in the ! to the initial key. The element are found in the
! cache_map using a binary search ! cache_map using a binary search
!
! When using the map_update subroutine to build the map,
! the map_unique subroutine
! should be called before getting data from the map.
use omp_lib use omp_lib
@ -433,6 +437,97 @@ call omp_unset_lock(map%lock)
end end
subroutine map_update_verbose(map, key, value, sze, thr)
use map_module
implicit none
type (map_type), intent(inout) :: map
integer, intent(in) :: sze
integer(key_kind), intent(inout) :: key(sze)
real(integral_kind), intent(inout) :: value(sze)
real(integral_kind), intent(in) :: thr
integer :: i
integer(map_size_kind) :: idx_cache, idx_cache_new
integer(cache_map_size_kind) :: idx
integer :: sze2
integer(cache_key_kind) :: cache_key
integer(map_size_kind) :: n_elements_temp
type (cache_map_type) :: local_map
logical :: map_sorted
! do i = 1, sze
! print*,'value in map = ',value(i)
! enddo
sze2 = sze
map_sorted = .True.
n_elements_temp = 0_8
n_elements_temp = n_elements_temp + 1_8
do while (sze2>0)
i=1
do while (i<=sze)
if (key(i) /= 0_8) then
idx_cache = ishft(key(i),map_shift)
if (omp_test_lock(map%map(idx_cache)%lock)) then
local_map%key => map%map(idx_cache)%key
local_map%value => map%map(idx_cache)%value
local_map%sorted = map%map(idx_cache)%sorted
local_map%map_size = map%map(idx_cache)%map_size
local_map%n_elements = map%map(idx_cache)%n_elements
do
!DIR$ FORCEINLINE
call search_key_big_interval(key(i),local_map%key, local_map%n_elements, idx, 1, local_map%n_elements)
if (idx > 0_8) then
! print*,'AHAAH'
! print*,'local_map%value(idx) = ',local_map%value(idx)
local_map%value(idx) = local_map%value(idx) + value(i)
! print*,'not a new value !'
! print*,'local_map%value(idx) = ',local_map%value(idx)
else
! Assert that the map has a proper size
if (local_map%n_elements == local_map%map_size) then
call cache_map_unique(local_map)
call cache_map_reallocate(local_map, local_map%n_elements + local_map%n_elements)
call cache_map_shrink(local_map,thr)
endif
cache_key = iand(key(i),map_mask)
local_map%n_elements = local_map%n_elements + 1_8
local_map%value(local_map%n_elements) = value(i)
! print*,'new value !'
local_map%key(local_map%n_elements) = cache_key
local_map%sorted = .False.
n_elements_temp = n_elements_temp + 1_8
endif ! idx > 0
key(i) = 0_8
i = i+1
sze2 = sze2-1
if (i>sze) then
i=1
endif
if ( (ishft(key(i),map_shift) /= idx_cache).or.(key(i)==0_8)) then
exit
endif
enddo
map%map(idx_cache)%key => local_map%key
map%map(idx_cache)%value => local_map%value
map%map(idx_cache)%sorted = local_map%sorted
map%map(idx_cache)%n_elements = local_map%n_elements
map%map(idx_cache)%map_size = local_map%map_size
map_sorted = map_sorted .and. local_map%sorted
call omp_unset_lock(map%map(idx_cache)%lock)
endif ! omp_test_lock
else
i=i+1
endif ! key = 0
enddo ! i
enddo ! sze2 > 0
call omp_set_lock(map%lock)
map%n_elements = map%n_elements + n_elements_temp
map%sorted = map%sorted .and. map_sorted
call omp_unset_lock(map%lock)
end
subroutine map_append(map, key, value, sze) subroutine map_append(map, key, value, sze)
use map_module use map_module
implicit none implicit none