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Modifications of do_double_exc in generate_h_apply

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This commit is contained in:
Emmanuel Giner 2016-02-18 17:06:22 +01:00
parent 8f5ba570ea
commit 87ae288904
3 changed files with 20 additions and 17 deletions
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9
plugins/FOBOCI/H_apply.irp.f
View File

@ -23,26 +23,23 @@ s.set_selection_pt2("epstein_nesbet")
s.unset_skip() s.unset_skip()
print s print s
s = H_apply("just_mono") s = H_apply("just_mono",do_double_exc=False)
s.set_selection_pt2("epstein_nesbet_2x2") s.set_selection_pt2("epstein_nesbet_2x2")
s.unset_skip() s.unset_skip()
s.unset_double_excitations()
print s print s
s = H_apply("just_mono_no_1h_no_1p") s = H_apply("just_mono_no_1h_no_1p",do_double_exc=False)
s.set_selection_pt2("epstein_nesbet_2x2") s.set_selection_pt2("epstein_nesbet_2x2")
s.unset_skip() s.unset_skip()
s.unset_double_excitations()
s.filter_1h() s.filter_1h()
s.filter_1p() s.filter_1p()
print s print s
s = H_apply("just_mono_no_1h_no_1p_no_2p") s = H_apply("just_mono_no_1h_no_1p_no_2p",do_double_exc=False)
s.set_selection_pt2("epstein_nesbet_2x2") s.set_selection_pt2("epstein_nesbet_2x2")
s.unset_skip() s.unset_skip()
s.unset_double_excitations()
s.filter_1h() s.filter_1h()
s.filter_1p() s.filter_1p()
s.filter_2p() s.filter_2p()

2
plugins/FOBOCI/all_singles.irp.f
View File

@ -6,7 +6,7 @@ subroutine all_single
double precision,allocatable :: E_before(:) double precision,allocatable :: E_before(:)
N_st = N_states N_st = N_states
allocate (pt2(N_st), norm_pert(N_st),H_pert_diag(N_st),E_before(N_st)) allocate (pt2(N_st), norm_pert(N_st),H_pert_diag(N_st),E_before(N_st))
selection_criterion = 0.d0 selection_criterion = 1.d-8
soft_touch selection_criterion soft_touch selection_criterion
threshold_davidson = 1.d-5 threshold_davidson = 1.d-5
soft_touch threshold_davidson davidson_criterion soft_touch threshold_davidson davidson_criterion

26
scripts/generate_h_apply.py
View File

@ -49,7 +49,7 @@ class H_apply(object):
self.selection_pt2 = None self.selection_pt2 = None
self.perturbation = None self.perturbation = None
self.do_double_exc = do_double_exc
#s["omp_parallel"] = """!$OMP PARALLEL DEFAULT(NONE) & #s["omp_parallel"] = """!$OMP PARALLEL DEFAULT(NONE) &
s["omp_parallel"] = """ PROVIDE elec_num_tab s["omp_parallel"] = """ PROVIDE elec_num_tab
!$OMP PARALLEL DEFAULT(SHARED) & !$OMP PARALLEL DEFAULT(SHARED) &
@ -247,15 +247,21 @@ class H_apply(object):
self.data["initialization"] = """ self.data["initialization"] = """
PROVIDE psi_selectors_coef psi_selectors E_corr_per_selectors psi_det_sorted_bit PROVIDE psi_selectors_coef psi_selectors E_corr_per_selectors psi_det_sorted_bit
""" """
self.data["keys_work"] = """ if self.do_double_exc == True:
if(check_double_excitation)then self.data["keys_work"] = """
call perturb_buffer_%s(i_generator,keys_out,key_idx,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert, & ! if(check_double_excitation)then
sum_norm_pert,sum_H_pert_diag,N_st,N_int,key_mask,fock_diag_tmp) call perturb_buffer_%s(i_generator,keys_out,key_idx,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert, &
else sum_norm_pert,sum_H_pert_diag,N_st,N_int,key_mask,fock_diag_tmp)
call perturb_buffer_by_mono_%s(i_generator,keys_out,key_idx,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert, & ! else
sum_norm_pert,sum_H_pert_diag,N_st,N_int,key_mask,fock_diag_tmp) ! call perturb_buffer_by_mono_%s(i_generator,keys_out,key_idx,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert, &
endif ! sum_norm_pert,sum_H_pert_diag,N_st,N_int,key_mask,fock_diag_tmp)
"""%(pert,pert) ! endif
"""%(pert,pert)
else:
self.data["keys_work"] = """
call perturb_buffer_by_mono_%s(i_generator,keys_out,key_idx,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert, &
sum_norm_pert,sum_H_pert_diag,N_st,N_int,key_mask,fock_diag_tmp)
"""%(pert)
self.data["finalization"] = """ self.data["finalization"] = """