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https://github.com/LCPQ/quantum_package
synced 2024-08-25 05:51:46 +02:00
Fixed bugs of DDCI
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85d611c1ba
commit
29143cbe0a
@ -24,6 +24,10 @@ skip
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init_main
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filter_integrals
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filter2h2p
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filterhole
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filterparticle
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do_double_excitations
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check_double_excitation
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""".split()
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class H_apply(object):
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@ -116,6 +120,21 @@ class H_apply(object):
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buffer = buffer.replace('$'+key, value)
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return buffer
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def unset_double_excitations(self):
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self["do_double_excitations"] = ".False."
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self["check_double_excitation"] = """
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check_double_excitation = .False.
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"""
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def set_filter_holes(self):
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self["filterhole"] = """
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if(iand(ibset(0_bit_kind,j),hole(k,other_spin)).eq.0_bit_kind )cycle
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"""
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def set_filter_particl(self):
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self["filterparticle"] = """
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if(iand(ibset(0_bit_kind,j_a),hole(k_a,other_spin)).eq.0_bit_kind )cycle
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"""
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def set_filter_2h_2p(self):
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self["filter2h2p"] = """
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! ! DIR$ FORCEINLINE
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@ -36,6 +36,11 @@ subroutine $subroutine_diexc(key_in, hole_1,particl_1, hole_2, particl_2, i_gene
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ifirst=1
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endif
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logical :: check_double_excitation
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check_double_excitation = .True.
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$initialization
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$omp_parallel
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@ -276,6 +281,12 @@ subroutine $subroutine_monoexc(key_in, hole_1,particl_1,i_generator,iproc $param
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logical, allocatable :: array_pairs(:,:)
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double precision :: diag_H_mat_elem
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integer(omp_lock_kind), save :: lck, ifirst=0
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logical :: check_double_excitation
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check_double_excitation = .True.
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$check_double_excitation
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if (ifirst == 0) then
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ifirst=1
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!$ call omp_init_lock(lck)
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@ -333,9 +344,11 @@ subroutine $subroutine_monoexc(key_in, hole_1,particl_1,i_generator,iproc $param
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hole = key_in
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k = ishft(i_a-1,-bit_kind_shift)+1
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j = i_a-ishft(k-1,bit_kind_shift)-1
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$filterhole
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hole(k,ispin) = ibclr(hole(k,ispin),j)
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k_a = ishft(j_a-1,-bit_kind_shift)+1
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l_a = j_a-ishft(k_a-1,bit_kind_shift)-1
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$filterparticle
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hole(k_a,ispin) = ibset(hole(k_a,ispin),l_a)
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$filter2h2p
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key_idx += 1
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@ -11,22 +11,21 @@ s.set_perturbation("epstein_nesbet_2x2")
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print s
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if False:
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s = H_apply("FCI_mono")
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s.set_selection_pt2("epstein_nesbet_2x2")
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s.unset_double_excitations()
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print s
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s = H_apply("FCI_mono")
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s.set_selection_pt2("epstein_nesbet_2x2")
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s.unset_double_excitations()
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print s
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s = H_apply("select_mono_delta_rho")
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s.unset_double_excitations()
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s.set_selection_pt2("delta_rho_one_point")
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print s
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s = H_apply("select_mono_delta_rho")
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s.unset_double_excitations()
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s.set_selection_pt2("delta_rho_one_point")
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print s
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s = H_apply("pt2_mono_delta_rho")
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s.unset_double_excitations()
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s.set_perturbation("delta_rho_one_point")
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print s
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s = H_apply("pt2_mono_delta_rho")
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s.unset_double_excitations()
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s.set_perturbation("delta_rho_one_point")
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print s
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s = H_apply("select_mono_di_delta_rho")
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s.set_selection_pt2("delta_rho_one_point")
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@ -11,6 +11,10 @@ module map_module
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! as integer*2 and is found by applying the map_mask
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! to the initial key. The element are found in the
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! cache_map using a binary search
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!
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! When using the map_update subroutine to build the map,
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! the map_unique subroutine
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! should be called before getting data from the map.
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use omp_lib
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@ -433,6 +437,97 @@ call omp_unset_lock(map%lock)
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end
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subroutine map_update_verbose(map, key, value, sze, thr)
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use map_module
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implicit none
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type (map_type), intent(inout) :: map
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integer, intent(in) :: sze
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integer(key_kind), intent(inout) :: key(sze)
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real(integral_kind), intent(inout) :: value(sze)
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real(integral_kind), intent(in) :: thr
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integer :: i
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integer(map_size_kind) :: idx_cache, idx_cache_new
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integer(cache_map_size_kind) :: idx
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integer :: sze2
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integer(cache_key_kind) :: cache_key
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integer(map_size_kind) :: n_elements_temp
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type (cache_map_type) :: local_map
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logical :: map_sorted
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! do i = 1, sze
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! print*,'value in map = ',value(i)
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! enddo
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sze2 = sze
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map_sorted = .True.
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n_elements_temp = 0_8
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n_elements_temp = n_elements_temp + 1_8
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do while (sze2>0)
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i=1
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do while (i<=sze)
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if (key(i) /= 0_8) then
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idx_cache = ishft(key(i),map_shift)
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if (omp_test_lock(map%map(idx_cache)%lock)) then
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local_map%key => map%map(idx_cache)%key
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local_map%value => map%map(idx_cache)%value
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local_map%sorted = map%map(idx_cache)%sorted
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local_map%map_size = map%map(idx_cache)%map_size
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local_map%n_elements = map%map(idx_cache)%n_elements
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do
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!DIR$ FORCEINLINE
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call search_key_big_interval(key(i),local_map%key, local_map%n_elements, idx, 1, local_map%n_elements)
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if (idx > 0_8) then
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! print*,'AHAAH'
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! print*,'local_map%value(idx) = ',local_map%value(idx)
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local_map%value(idx) = local_map%value(idx) + value(i)
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! print*,'not a new value !'
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! print*,'local_map%value(idx) = ',local_map%value(idx)
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else
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! Assert that the map has a proper size
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if (local_map%n_elements == local_map%map_size) then
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call cache_map_unique(local_map)
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call cache_map_reallocate(local_map, local_map%n_elements + local_map%n_elements)
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call cache_map_shrink(local_map,thr)
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endif
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cache_key = iand(key(i),map_mask)
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local_map%n_elements = local_map%n_elements + 1_8
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local_map%value(local_map%n_elements) = value(i)
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! print*,'new value !'
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local_map%key(local_map%n_elements) = cache_key
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local_map%sorted = .False.
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n_elements_temp = n_elements_temp + 1_8
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endif ! idx > 0
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key(i) = 0_8
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i = i+1
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sze2 = sze2-1
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if (i>sze) then
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i=1
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endif
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if ( (ishft(key(i),map_shift) /= idx_cache).or.(key(i)==0_8)) then
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exit
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endif
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enddo
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map%map(idx_cache)%key => local_map%key
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map%map(idx_cache)%value => local_map%value
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map%map(idx_cache)%sorted = local_map%sorted
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map%map(idx_cache)%n_elements = local_map%n_elements
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map%map(idx_cache)%map_size = local_map%map_size
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map_sorted = map_sorted .and. local_map%sorted
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call omp_unset_lock(map%map(idx_cache)%lock)
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endif ! omp_test_lock
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else
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i=i+1
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endif ! key = 0
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enddo ! i
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enddo ! sze2 > 0
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call omp_set_lock(map%lock)
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map%n_elements = map%n_elements + n_elements_temp
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map%sorted = map%sorted .and. map_sorted
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call omp_unset_lock(map%lock)
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end
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subroutine map_append(map, key, value, sze)
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use map_module
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implicit none
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