mirror of
https://github.com/LCPQ/quantum_package
synced 2024-06-24 06:02:17 +02:00
137 lines
4.8 KiB
Python
Executable File
137 lines
4.8 KiB
Python
Executable File
#!/usr/bin/env python
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import os
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file = open(os.environ["QPACKAGE_ROOT"]+'/src/Dets/H_apply_template.f','r')
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template = file.read()
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file.close()
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keywords = """
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subroutine
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parameters
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initialization
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declarations
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keys_work_locked
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keys_work_unlocked
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finalization
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""".split()
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class H_apply(object):
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def __init__(self,sub,openmp=True):
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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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self.openmp = openmp
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if openmp:
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s["subroutine"] += "_OpenMP"
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self.selection_pt2 = None
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self.perturbation = None
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#s["omp_parallel"] = """!$OMP PARALLEL DEFAULT(NONE) &
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s["omp_parallel"] = """!$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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!$OMP hole_save,ispin,jj,l_a,hij_elec,hij_tab, &
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!$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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!$OMP N_elec_in_key_hole_2,ia_ja_pairs) &
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!$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 lck,thresh,elec_alpha_num)"""
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s["omp_init_lock"] = "call omp_init_lock(lck)"
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s["omp_set_lock"] = "call omp_set_lock(lck)"
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s["omp_unset_lock"] = "call omp_unset_lock(lck)"
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s["omp_test_lock"] = "omp_test_lock(lck)"
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s["omp_destroy_lock"] = "call omp_destroy_lock(lck)"
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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"] = "!$OMP DO SCHEDULE (static)"
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s["omp_enddo"] = "!$OMP ENDDO NOWAIT"
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if not openmp:
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for k in s:
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s[k] = ""
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s["omp_test_lock"] = ".False."
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s["size_max"] = str(1024*128)
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s["set_i_H_j_threshold"] = """
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thresh = H_apply_threshold
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"""
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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 = 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 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
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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
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double precision :: e_2_pert_buffer(N_st,size_max)
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double precision :: coef_pert_buffer(N_st,size_max)
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"""
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self.data["size_max"] = "256"
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self.data["initialization"] = """
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sum_e_2_pert = sum_e_2_pert_in
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sum_norm_pert = sum_norm_pert_in
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sum_H_pert_diag = sum_H_pert_diag_in
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"""
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self.data["keys_work_unlocked"] += """
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call perturb_buffer_%s(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,Nint)
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"""%(pert,)
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self.data["finalization"] = """
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sum_e_2_pert_in = sum_e_2_pert
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sum_norm_pert_in = sum_norm_pert
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sum_H_pert_diag_in = sum_H_pert_diag
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"""
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if self.openmp:
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self.data["omp_set_lock"] = ""
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self.data["omp_unset_lock"] = ""
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self.data["omp_test_lock"] = ".False."
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self.data["omp_parallel"] += """&
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!$OMP SHARED(N_st,Nint) PRIVATE(e_2_pert_buffer,coef_pert_buffer) &
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!$OMP REDUCTION(+: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["size_max"] = str(1024*128)
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self.data["keys_work_unlocked"] = """
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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_unlocked"]
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self.data["keys_work_locked"] = """
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call fill_H_apply_buffer_selection(key_idx,keys_out,e_2_pert_buffer,coef_pert_buffer,N_st,N_int)
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"""
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self.data["omp_test_lock"] = "omp_test_lock(lck)"
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self.data["omp_set_lock"] = "call omp_set_lock(lck)"
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self.data["omp_unset_lock"] = "call omp_unset_lock(lck)"
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