480 lines
15 KiB
Python
Executable File
480 lines
15 KiB
Python
Executable File
#!/usr/bin/env python
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import os
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keywords = """
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check_double_excitation
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copy_buffer
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declarations
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decls_main
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deinit_thread
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init_main
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filter_integrals
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filter2p
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filter2h2p_double
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filter2h2p_single
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filter1h
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filter1p
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only_2p_single
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only_2p_double
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only_2h_single
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only_2h_double
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only_1h_single
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only_1h_double
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only_1p_single
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only_1p_double
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only_2h1p_single
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only_2h1p_double
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filter_only_1h1p_single
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filter_only_1h1p_double
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filter_only_1h2p_single
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filter_only_1h2p_double
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filter_only_2h2p_single
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filter_only_2h2p_double
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filterhole
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filter_only_1h1p_double
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filter_only_1h1p_single
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filterparticle
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filter_vvvv_excitation
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finalization
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generate_psi_guess
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initialization
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init_main
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init_thread
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keys_work
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omp_barrier
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omp_do
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omp_enddo
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omp_end_master
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omp_end_parallel
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omp_master
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omp_parallel
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only_2p_double
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only_2p_single
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parameters
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params_main
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printout_always
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printout_now
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subroutine
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""".split()
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class H_apply(object):
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def read_template(self):
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file = open(os.environ["QP_ROOT"]+'/src/Determinants/H_apply.template.f','r')
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self.template = file.read()
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file.close()
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file = open(os.environ["QP_ROOT"]+'/src/Determinants/H_apply_nozmq.template.f','r')
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self.template += file.read()
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file.close()
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def __init__(self,sub,SingleRef=False,do_mono_exc=True, do_double_exc=True):
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self.read_template()
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s = {}
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for k in keywords:
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s[k] = ""
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s["subroutine"] = "H_apply_%s"%(sub)
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s["params_post"] = ""
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self.selection_pt2 = None
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self.energy = "CI_electronic_energy"
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self.perturbation = None
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self.do_double_exc = do_double_exc
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# s["omp_parallel"] = """ PROVIDE elec_num_tab
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# !$OMP PARALLEL DEFAULT(SHARED) &
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# !$OMP PRIVATE(i,j,k,l,keys_out,hole,particle, &
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# !$OMP occ_particle,occ_hole,j_a,k_a,other_spin, &
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# !$OMP hole_save,ispin,jj,l_a,ib_jb_pairs,array_pairs, &
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# !$OMP accu,i_a,hole_tmp,particle_tmp,occ_particle_tmp, &
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# !$OMP occ_hole_tmp,key_idx,i_b,j_b,key,N_elec_in_key_part_1,&
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# !$OMP N_elec_in_key_hole_1,N_elec_in_key_part_2, &
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# !$OMP N_elec_in_key_hole_2,ia_ja_pairs,key_union_hole_part) &
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# !$OMP SHARED(key_in,N_int,elec_num_tab,mo_tot_num, &
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# !$OMP hole_1, particl_1, hole_2, particl_2, &
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# !$OMP elec_alpha_num,i_generator) FIRSTPRIVATE(iproc)"""
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# s["omp_end_parallel"] = "!$OMP END PARALLEL"
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# s["omp_master"] = "!$OMP MASTER"
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# s["omp_end_master"] = "!$OMP END MASTER"
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# s["omp_barrier"] = "!$OMP BARRIER"
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# s["omp_do"] = "!$OMP DO SCHEDULE (static,1)"
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# s["omp_enddo"] = "!$OMP ENDDO"
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d = { True : '.True.', False : '.False.'}
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s["do_mono_excitations"] = d[do_mono_exc]
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s["do_double_excitations"] = d[do_double_exc]
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s["keys_work"] += "call fill_H_apply_buffer_no_selection(key_idx,keys_out,N_int,iproc)"
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s["filter_integrals"] = "array_pairs = .True."
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if SingleRef:
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s["filter_integrals"] = """
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call get_mo_bielec_integrals_existing_ik(i_a,j_a,mo_tot_num,array_pairs,mo_integrals_map)
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"""
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s["generate_psi_guess"] = """
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! Sort H_jj to find the N_states lowest states
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integer :: i
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integer, allocatable :: iorder(:)
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double precision, allocatable :: H_jj(:)
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double precision, external :: diag_h_mat_elem
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allocate(H_jj(N_det),iorder(N_det))
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!$OMP PARALLEL DEFAULT(NONE) &
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!$OMP SHARED(psi_det,N_int,H_jj,iorder,N_det) &
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!$OMP PRIVATE(i)
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!$OMP DO
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do i = 1, N_det
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H_jj(i) = diag_h_mat_elem(psi_det(1,1,i),N_int)
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iorder(i) = i
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enddo
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!$OMP END DO
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!$OMP END PARALLEL
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call dsort(H_jj,iorder,N_det)
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do k=1,N_states
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psi_coef(iorder(k),k) = 1.d0
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enddo
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deallocate(H_jj,iorder)
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"""
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s["size_max"] = "8192"
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s["copy_buffer"] = """call copy_H_apply_buffer_to_wf
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if (s2_eig) then
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call make_s2_eigenfunction
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endif
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SOFT_TOUCH psi_det psi_coef N_det
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"""
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s["printout_now"] = """write(6,*) &
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100.*float(i_generator)/float(N_det_generators), '% in ', wall_1-wall_0, 's'"""
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self.data = s
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def __setitem__(self,key,value):
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self.data[key] = value
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def __getitem__(self,key):
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return self.data[key]
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def __repr__(self):
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buffer = self.template
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for key,value in self.data.items():
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buffer = buffer.replace('$'+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 filter_vvvv_excitation(self):
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self["filter_vvvv_excitation"] = """
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key_union_hole_part = 0_bit_kind
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call set_bit_to_integer(i_a,key_union_hole_part,N_int)
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call set_bit_to_integer(j_a,key_union_hole_part,N_int)
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call set_bit_to_integer(i_b,key_union_hole_part,N_int)
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call set_bit_to_integer(j_b,key_union_hole_part,N_int)
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do jtest_vvvv = 1, N_int
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if(iand(key_union_hole_part(jtest_vvvv),virt_bitmask(jtest_vvvv,1).ne.key_union_hole_part(jtest_vvvv)))then
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b_cycle = .False.
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endif
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enddo
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if(b_cycle) cycle
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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 filter_1h(self):
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self["filter1h"] = """
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! ! DIR$ FORCEINLINE
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if (is_a_1h(hole)) cycle
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"""
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def filter_2p(self):
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self["filter2p"] = """
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! ! DIR$ FORCEINLINE
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if (is_a_2p(hole)) cycle
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"""
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def filter_1p(self):
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self["filter1p"] = """
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! ! DIR$ FORCEINLINE
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if (is_a_1p(hole)) cycle
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"""
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def filter_only_2h(self):
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self["only_2h_single"] = """
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! ! DIR$ FORCEINLINE
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if (is_a_2h(hole).eqv. .False.) cycle
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"""
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self["only_2h_double"] = """
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! ! DIR$ FORCEINLINE
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if ( is_a_2h(key).eqv. .False. )cycle
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"""
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def filter_only_1h(self):
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self["only_1h_single"] = """
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! ! DIR$ FORCEINLINE
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if (is_a_1h(hole) .eqv. .False.) cycle
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"""
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self["only_1h_double"] = """
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! ! DIR$ FORCEINLINE
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if (is_a_1h(key) .eqv. .False.) cycle
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"""
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def filter_only_1p(self):
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self["only_1p_single"] = """
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! ! DIR$ FORCEINLINE
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if ( is_a_1p(hole) .eqv. .False.) cycle
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"""
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self["only_1p_double"] = """
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! ! DIR$ FORCEINLINE
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if ( is_a_1p(key) .eqv. .False.) cycle
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"""
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def filter_only_2h1p(self):
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self["only_2h1p_single"] = """
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! ! DIR$ FORCEINLINE
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if ( is_a_2h1p(hole) .eqv. .False.) cycle
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"""
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self["only_2h1p_double"] = """
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! ! DIR$ FORCEINLINE
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if (is_a_2h1p(key) .eqv. .False.) cycle
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"""
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def filter_only_2p(self):
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self["only_2p_single"] = """
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! ! DIR$ FORCEINLINE
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if (is_a_2p(hole).eqv. .False.) cycle
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"""
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self["only_2p_double"] = """
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! ! DIR$ FORCEINLINE
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if (is_a_2p(key).eqv. .False.) cycle
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"""
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def filter_only_1h1p(self):
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self["filter_only_1h1p_single"] = """
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! ! DIR$ FORCEINLINE
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if (is_a_1h1p(hole).eqv..False.) cycle
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"""
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self["filter_only_1h1p_double"] = """
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! ! DIR$ FORCEINLINE
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if (is_a_1h1p(key).eqv..False.) cycle
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"""
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def filter_only_2h2p(self):
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self["filter_only_2h2p_single"] = """
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! ! DIR$ FORCEINLINE
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if (is_a_two_holes_two_particles(hole).eqv..False.) cycle
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"""
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self["filter_only_2h2p_double"] = """
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! ! DIR$ FORCEINLINE
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if (is_a_two_holes_two_particles(key).eqv..False.) cycle
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"""
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def filter_only_1h2p(self):
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self["filter_only_1h2p_single"] = """
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! ! DIR$ FORCEINLINE
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if (is_a_1h2p(hole).eqv..False.) cycle
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"""
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self["filter_only_1h2p_double"] = """
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! ! DIR$ FORCEINLINE
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if (is_a_1h2p(key).eqv..False.) cycle
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"""
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def set_filter_2h_2p(self):
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self["filter2h2p_double"] = """
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if (is_a_two_holes_two_particles(key)) cycle
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"""
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self["filter2h2p_single"] = """
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if (is_a_two_holes_two_particles(hole)) cycle
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"""
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def set_perturbation(self,pert):
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if self.perturbation is not None:
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raise
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self.perturbation = pert
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if pert is not None:
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self.data["parameters"] = ",sum_e_2_pert_in,sum_norm_pert_in,sum_H_pert_diag_in,N_st,Nint"
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self.data["declarations"] = """
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integer, intent(in) :: N_st,Nint
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double precision, intent(inout) :: sum_e_2_pert_in(N_st)
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double precision, intent(inout) :: sum_norm_pert_in(N_st)
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double precision, intent(inout) :: sum_H_pert_diag_in(N_st)
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double precision :: sum_e_2_pert(N_st)
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double precision :: sum_norm_pert(N_st)
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double precision :: sum_H_pert_diag(N_st)
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double precision, allocatable :: e_2_pert_buffer(:,:)
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double precision, allocatable :: coef_pert_buffer(:,:)
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ASSERT (Nint == N_int)
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"""
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self.data["init_thread"] = """
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allocate (e_2_pert_buffer(N_st,size_max), coef_pert_buffer(N_st,size_max))
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do k=1,N_st
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sum_e_2_pert(k) = 0.d0
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sum_norm_pert(k) = 0.d0
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sum_H_pert_diag(k) = 0.d0
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enddo
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"""
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self.data["deinit_thread"] = """
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! OMP CRITICAL
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do k=1,N_st
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sum_e_2_pert_in(k) = sum_e_2_pert_in(k) + sum_e_2_pert(k)
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sum_norm_pert_in(k) = sum_norm_pert_in(k) + sum_norm_pert(k)
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sum_H_pert_diag_in(k) = sum_H_pert_diag_in(k) + sum_H_pert_diag(k)
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enddo
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! OMP END CRITICAL
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deallocate (e_2_pert_buffer, coef_pert_buffer)
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"""
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self.data["size_max"] = "8192"
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self.data["initialization"] = """
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PROVIDE psi_selectors_coef psi_selectors E_corr_per_selectors psi_det_sorted_bit
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"""
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if self.do_double_exc == True:
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self.data["keys_work"] = """
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! if(check_double_excitation)then
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call perturb_buffer_%s(i_generator,keys_out,key_idx,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert, &
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sum_norm_pert,sum_H_pert_diag,N_st,N_int,key_mask,fock_diag_tmp,%s)
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"""%(pert,self.energy)
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else:
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self.data["keys_work"] = """
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call perturb_buffer_by_mono_%s(i_generator,keys_out,key_idx,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert, &
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sum_norm_pert,sum_H_pert_diag,N_st,N_int,key_mask,fock_diag_tmp,%s)
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"""%(pert,self.energy)
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self.data["finalization"] = """
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"""
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self.data["copy_buffer"] = ""
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self.data["generate_psi_guess"] = ""
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self.data["params_main"] = "pt2, norm_pert, H_pert_diag, N_st"
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self.data["params_post"] = ","+self.data["params_main"] +", N_int"
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self.data["decls_main"] = """ integer, intent(in) :: N_st
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double precision, intent(inout):: pt2(N_st)
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double precision, intent(inout):: norm_pert(N_st)
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double precision, intent(inout):: H_pert_diag(N_st)
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double precision :: delta_pt2(N_st), norm_psi(N_st), pt2_old(N_st)
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PROVIDE N_det_generators
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do k=1,N_st
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pt2(k) = 0.d0
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norm_pert(k) = 0.d0
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H_pert_diag(k) = 0.d0
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norm_psi(k) = 0.d0
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delta_pt2(k) = 0.d0
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pt2_old(k) = 0.d0
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enddo
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write(6,'(A12, 1X, A8, 3(2X, A9), 2X, A8, 2X, A8, 2X, A8)') &
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'N_generators', 'Norm', 'Delta PT2', 'PT2', 'Est. PT2', 'secs'
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write(6,'(A12, 1X, A8, 3(2X, A9), 2X, A8, 2X, A8, 2X, A8)') &
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'============', '========', '=========', '=========', '=========', &
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'========='
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"""
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self.data["printout_always"] = """
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do k=1,N_st
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norm_psi(k) = norm_psi(k) + psi_coef_generators(i_generator,k)*psi_coef_generators(i_generator,k)
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delta_pt2(k) = pt2(k) - pt2_old(k)
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enddo
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"""
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self.data["printout_now"] = """
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do k=1,N_st
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write(6,'(I10, 4(2X, F9.6), 2X, F8.1)') &
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i_generator, norm_psi(k), delta_pt2(k), pt2(k), &
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pt2(k)/(norm_psi(k)*norm_psi(k)), &
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wall_1-wall_0
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pt2_old(k) = pt2(k)
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enddo
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"""
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# self.data["omp_parallel"] += """&
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# !$OMP SHARED(N_st) PRIVATE(e_2_pert_buffer,coef_pert_buffer) &
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# !$OMP PRIVATE(sum_e_2_pert, sum_norm_pert, sum_H_pert_diag)"""
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def set_selection_pt2(self,pert):
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if self.selection_pt2 is not None:
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raise
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self.set_perturbation(pert)
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self.selection_pt2 = pert
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if pert is not None:
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self.data["parameters"] += ",select_max_out"
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self.data["declarations"] += """
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double precision, intent(inout) :: select_max_out"""
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self.data["params_post"] += ", select_max(min(i_generator,size(select_max,1)))"
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self.data["size_max"] = "8192"
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self.data["copy_buffer"] = """
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call copy_H_apply_buffer_to_wf
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if (s2_eig) then
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call make_s2_eigenfunction
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endif
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SOFT_TOUCH psi_det psi_coef N_det
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selection_criterion_min = min(selection_criterion_min, maxval(select_max))*0.1d0
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selection_criterion = selection_criterion_min
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call write_double(6,selection_criterion,'Selection criterion')
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"""
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self.data["keys_work"] = """
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e_2_pert_buffer = 0.d0
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coef_pert_buffer = 0.d0
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""" + self.data["keys_work"]
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self.data["keys_work"] += """
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call fill_H_apply_buffer_selection(key_idx,keys_out,e_2_pert_buffer, &
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coef_pert_buffer,N_st,N_int,iproc,select_max_out)
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"""
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# self.data["omp_parallel"] += """&
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# !$OMP REDUCTION (max:select_max_out)"""
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def unset_openmp(self):
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for k in keywords:
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if k.startswith("omp_"):
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self[k] = ""
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class H_apply_zmq(H_apply):
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def read_template(self):
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file = open(os.environ["QP_ROOT"]+'/src/Determinants/H_apply.template.f','r')
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self.template = file.read()
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file.close()
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file = open(os.environ["QP_ROOT"]+'/src/Determinants/H_apply_zmq.template.f','r')
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self.template += file.read()
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file.close()
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def set_perturbation(self,pert):
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H_apply.set_perturbation(self,pert)
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self.data["printout_now"] = ""
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self.data["printout_always"] = ""
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self.data["decls_main"] = """ integer, intent(in) :: N_st
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double precision, intent(inout):: pt2(N_st)
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double precision, intent(inout):: norm_pert(N_st)
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double precision, intent(inout):: H_pert_diag(N_st)
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double precision :: delta_pt2(N_st), norm_psi(N_st), pt2_old(N_st)
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PROVIDE N_det_generators
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do k=1,N_st
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pt2(k) = 0.d0
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norm_pert(k) = 0.d0
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H_pert_diag(k) = 0.d0
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norm_psi(k) = 0.d0
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energy(k) = %s(k)
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enddo
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""" % (self.energy)
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self.data["copy_buffer"] = """
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do i=1,N_det_generators
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do k=1,N_st
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pt2(k) = pt2(k) + pt2_generators(k,i)
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norm_pert(k) = norm_pert(k) + norm_pert_generators(k,i)
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H_pert_diag(k) = H_pert_diag(k) + H_pert_diag_generators(k,i)
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enddo
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enddo
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"""
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def set_selection_pt2(self,pert):
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H_apply.set_selection_pt2(self,pert)
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