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fixed bug in generate_h_apply.py for the select_max(i_generators)

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This commit is contained in:
Manu 2015-06-29 11:13:00 +02:00
parent ee81a80368
commit 89f5d5db44
1 changed files with 16 additions and 27 deletions
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43
scripts/generate_h_apply.py
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@ -2,7 +2,6 @@
import os
file = open(os.environ["QP_ROOT"]+'/src/Determinants/H_apply.template.f','r')
template = file.read()
file.close()
@ -14,8 +13,6 @@ initialization
declarations
decls_main
keys_work
do_double_excitations
check_double_excitation
copy_buffer
finalization
generate_psi_guess
@ -57,7 +54,6 @@ class H_apply(object):
!$OMP SHARED(key_in,N_int,elec_num_tab,mo_tot_num, &
!$OMP hole_1, particl_1, hole_2, particl_2, &
!$OMP elec_alpha_num,i_generator) FIRSTPRIVATE(iproc)"""
s["omp_end_parallel"] = "!$OMP END PARALLEL"
s["omp_master"] = "!$OMP MASTER"
s["omp_end_master"] = "!$OMP END MASTER"
@ -108,7 +104,7 @@ class H_apply(object):
endif
SOFT_TOUCH psi_det psi_coef N_det
"""
s["printout_now"] = """write(output_Determinants,*) &
s["printout_now"] = """write(output_determinants,*) &
100.*float(i_generator)/float(N_det_generators), '% in ', wall_1-wall_0, 's'"""
self.data = s
@ -131,23 +127,21 @@ class H_apply(object):
"""
def set_filter_holes(self):
self["filterhole"] = """
if(iand(ibset(0_bit_kind,j),key(k,other_spin)).eq.0_bit_kind )cycle
if(iand(ibset(0_bit_kind,j),hole(k,other_spin)).eq.0_bit_kind )cycle
"""
def set_filter_particl(self):
self["filterparticle"] = """
if(iand(ibset(0_bit_kind,j_a),key(k_a,other_spin)).eq.0_bit_kind )cycle
if(iand(ibset(0_bit_kind,j_a),hole(k_a,other_spin)).eq.0_bit_kind )cycle
"""
def unset_skip(self):
self["skip"] = """
"""
def set_filter_2h_2p(self):
self["filter2h2p"] = """
! ! DIR$ FORCEINLINE
! call get_excitation_degree(ref_bitmask,key,degree,N_int)
! if(degree==1)then
! print*,'degree = ',degree
! endif
if(is_a_two_holes_two_particles(key))cycle
if (is_a_two_holes_two_particles(key)) cycle
"""
@ -193,14 +187,9 @@ class H_apply(object):
PROVIDE CI_electronic_energy psi_selectors_coef psi_selectors E_corr_per_selectors psi_det_sorted_bit
"""
self.data["keys_work"] = """
if(check_double_excitation)then
call perturb_buffer_%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)
else
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)
endif
"""%(pert,pert)
call perturb_buffer_%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)
"""%(pert,)
self.data["finalization"] = """
"""
self.data["copy_buffer"] = ""
@ -222,9 +211,9 @@ class H_apply(object):
delta_pt2(k) = 0.d0
pt2_old(k) = 0.d0
enddo
write(output_Determinants,'(A12, X, A8, 3(2X, A9), 2X, A8, 2X, A8, 2X, A8)') &
write(output_determinants,'(A12, X, A8, 3(2X, A9), 2X, A8, 2X, A8, 2X, A8)') &
'N_generators', 'Norm', 'Delta PT2', 'PT2', 'Est. PT2', 'secs'
write(output_Determinants,'(A12, X, A8, 3(2X, A9), 2X, A8, 2X, A8, 2X, A8)') &
write(output_determinants,'(A12, X, A8, 3(2X, A9), 2X, A8, 2X, A8, 2X, A8)') &
'============', '========', '=========', '=========', '=========', &
'========='
"""
@ -237,7 +226,7 @@ class H_apply(object):
"""
self.data["printout_now"] = """
do k=1,N_st
write(output_Determinants,'(I10, 4(2X, F9.6), 2X, F8.1)') &
write(output_determinants,'(I10, 4(2X, F9.6), 2X, F8.1)') &
i_generator, norm_psi(k), delta_pt2(k), pt2(k), &
pt2(k)/(norm_psi(k)*norm_psi(k)), &
wall_1-wall_0
@ -269,7 +258,7 @@ class H_apply(object):
! SOFT_TOUCH psi_det psi_coef N_det
selection_criterion_min = min(selection_criterion_min, maxval(select_max))*0.1d0
selection_criterion = selection_criterion_min
call write_double(output_Determinants,selection_criterion,'Selection criterion')
call write_double(output_determinants,selection_criterion,'Selection criterion')
"""
self.data["keys_work"] = """
e_2_pert_buffer = 0.d0
@ -286,10 +275,10 @@ class H_apply(object):
if (select_max(i_generator) < selection_criterion_min*selection_criterion_factor) then
!$ call omp_set_lock(lck)
do k=1,N_st
norm_psi(k) = norm_psi(k) + psi_coef_generators(i_generator,k)*psi_coef_generators(i_generator,k)
delta_pt2(k) = 0.d0
norm_psi(k) = norm_psi(k) + psi_coef_generators(i_generator,k)*psi_coef_generators(i_generator,k)
! delta_pt2(k) = 0.d0
pt2_old(k) = 0.d0
pt2(k) = select_max(i_generator)
! pt2(k) = select_max(i_generator)
enddo
!$ call omp_unset_lock(lck)
cycle