mirror of
https://github.com/LCPQ/quantum_package
synced 2024-11-03 20:54:00 +01:00
66 lines
2.0 KiB
Python
66 lines
2.0 KiB
Python
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#!/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
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finalization
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""".split()
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def new_dict(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["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, &
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!$OMP hole_1, particl_1, hole_2, particl_2, &
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!$OMP lck,thresh,elec_alpha_num,E_ref)"""
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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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return s
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def create_h_apply(s):
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buffer = template
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for key in s:
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buffer = buffer.replace('$'+key, s[key])
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print buffer
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