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quantum_package/scripts/generate_h_apply.py

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7.6 KiB
Python
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#!/usr/bin/env python
import os
file = open(os.environ["QPACKAGE_ROOT"]+'/src/Dets/H_apply_template.f','r')
template = file.read()
file.close()
keywords = """
subroutine
parameters
params_main
initialization
declarations
decls_main
keys_work
copy_buffer
finalization
generate_psi_guess
init_thread
printout_now
printout_always
deinit_thread
""".split()
class H_apply(object):
def __init__(self,sub,openmp=True):
s = {}
for k in keywords:
s[k] = ""
s["subroutine"] = "H_apply_%s"%(sub)
s["params_post"] = ""
self.openmp = openmp
self.selection_pt2 = None
self.perturbation = None
#s["omp_parallel"] = """!$OMP PARALLEL DEFAULT(NONE) &
s["omp_parallel"] = """!$OMP PARALLEL DEFAULT(SHARED) &
!$OMP PRIVATE(i,j,k,l,keys_out,hole,particle, &
!$OMP occ_particle,occ_hole,j_a,k_a,other_spin, &
!$OMP hole_save,ispin,jj,l_a, &
!$OMP accu,i_a,hole_tmp,particle_tmp,occ_particle_tmp, &
!$OMP occ_hole_tmp,key_idx,i_b,j_b,key,N_elec_in_key_part_1,&
!$OMP N_elec_in_key_hole_1,N_elec_in_key_part_2, &
!$OMP N_elec_in_key_hole_2,ia_ja_pairs,iproc) &
!$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)"""
s["omp_end_parallel"] = "!$OMP END PARALLEL"
s["omp_master"] = "!$OMP MASTER"
s["omp_end_master"] = "!$OMP END MASTER"
s["omp_barrier"] = "!$OMP BARRIER"
s["omp_do"] = "!$OMP DO SCHEDULE (static)"
s["omp_enddo"] = "!$OMP ENDDO NOWAIT"
s["keys_work"] += "call fill_H_apply_buffer_no_selection(key_idx,keys_out,N_int,iproc)"
s["generate_psi_guess"] = """
! Sort H_jj to find the N_states lowest states
integer :: i
integer, allocatable :: iorder(:)
double precision, allocatable :: H_jj(:)
double precision, external :: diag_h_mat_elem
allocate(H_jj(N_det),iorder(N_det))
!$OMP PARALLEL DEFAULT(NONE) &
!$OMP SHARED(psi_det,N_int,H_jj,iorder,N_det) &
!$OMP PRIVATE(i)
!$OMP DO
do i = 1, N_det
H_jj(i) = diag_h_mat_elem(psi_det(1,1,i),N_int)
iorder(i) = i
enddo
!$OMP END DO
!$OMP END PARALLEL
call dsort(H_jj,iorder,N_det)
do k=1,N_states
psi_coef(iorder(k),k) = 1.d0
enddo
deallocate(H_jj,iorder)
"""
if not openmp:
for k in s:
s[k] = ""
s["size_max"] = str(1024*128)
s["copy_buffer"] = "call copy_h_apply_buffer_to_wf"
s["printout_now"] = """write(output_Dets,*) &
100.*float(i_generator)/float(N_det_generators), '% in ', wall_2-wall_1, 's'"""
self.data = s
def __setitem__(self,key,value):
self.data[key] = value
def __getitem__(self,key):
return self.data[key]
def __repr__(self):
buffer = template
for key,value in self.data.items():
buffer = buffer.replace('$'+key, value)
return buffer
def set_perturbation(self,pert):
if self.perturbation is not None:
raise
self.perturbation = pert
if pert is not None:
self.data["parameters"] = ",sum_e_2_pert_in,sum_norm_pert_in,sum_H_pert_diag_in,N_st,Nint"
self.data["declarations"] = """
integer, intent(in) :: N_st,Nint
double precision, intent(inout) :: sum_e_2_pert_in(N_st)
double precision, intent(inout) :: sum_norm_pert_in(N_st)
double precision, intent(inout) :: sum_H_pert_diag_in(N_st)
double precision :: sum_e_2_pert(N_st)
double precision :: sum_norm_pert(N_st)
double precision :: sum_H_pert_diag(N_st)
double precision, allocatable :: e_2_pert_buffer(:,:)
double precision, allocatable :: coef_pert_buffer(:,:)
ASSERT (Nint == N_int)
"""
self.data["init_thread"] = """
allocate (e_2_pert_buffer(N_st,size_max), coef_pert_buffer(N_st,size_max))
do k=1,N_st
sum_e_2_pert(k) = 0.d0
sum_norm_pert(k) = 0.d0
sum_H_pert_diag(k) = 0.d0
enddo
"""
self.data["deinit_thread"] = """
!$OMP CRITICAL
do k=1,N_st
sum_e_2_pert_in(k) = sum_e_2_pert_in(k) + sum_e_2_pert(k)
sum_norm_pert_in(k) = sum_norm_pert_in(k) + sum_norm_pert(k)
sum_H_pert_diag_in(k) = sum_H_pert_diag_in(k) + sum_H_pert_diag(k)
enddo
!$OMP END CRITICAL
deallocate (e_2_pert_buffer, coef_pert_buffer)
"""
self.data["size_max"] = "256"
self.data["initialization"] = """
PROVIDE CI_electronic_energy psi_selectors_coef psi_selectors E_corr_per_selectors
"""
self.data["keys_work"] = """
call perturb_buffer_%s(i_generator,keys_out,key_idx,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert, &
sum_norm_pert,sum_H_pert_diag,N_st,N_int)
"""%(pert,)
self.data["finalization"] = """
"""
self.data["copy_buffer"] = ""
self.data["generate_psi_guess"] = ""
self.data["params_main"] = "pt2, norm_pert, H_pert_diag, N_st"
self.data["params_post"] = ","+self.data["params_main"] +", N_int"
self.data["decls_main"] = """ integer, intent(in) :: N_st
double precision, intent(inout):: pt2(N_st)
double precision, intent(inout):: norm_pert(N_st)
double precision, intent(inout):: H_pert_diag(N_st)
double precision :: delta_pt2(N_st), norm_psi(N_st), pt2_old(N_st)
PROVIDE CI_electronic_energy N_det_generators key_pattern_not_in_ref
do k=1,N_st
pt2(k) = 0.d0
norm_pert(k) = 0.d0
H_pert_diag(k) = 0.d0
norm_psi(k) = 0.d0
delta_pt2(k) = 0.d0
pt2_old(k) = 0.d0
enddo
write(output_Dets,'(A12, X, A8, 3(2X, A9), 2X, A8, 2X, A8, 2X, A8)') &
'N_generators', 'Norm', 'Delta PT2', 'PT2', 'Est. PT2', 'secs'
write(output_Dets,'(A12, X, A8, 3(2X, A9), 2X, A8, 2X, A8, 2X, A8)') &
'============', '========', '=========', '=========', '=========', &
'========='
"""
self.data["printout_always"] = """
do k=1,N_st
norm_psi(k) = norm_psi(k) + psi_coef(i_generator,k)*psi_coef(i_generator,k)
delta_pt2(k) = pt2(k) - pt2_old(k)
enddo
"""
self.data["printout_now"] = """
do k=1,N_st
write(output_Dets,'(I10, 4(2X, F9.6), 2X, F8.1)') &
i_generator, norm_psi(k), delta_pt2(k), pt2(k), &
pt2(k)/norm_psi(k), &
wall_2-wall_1
pt2_old(k) = pt2(k)
enddo
"""
if self.openmp:
self.data["omp_parallel"] += """&
!$OMP SHARED(N_st) PRIVATE(e_2_pert_buffer,coef_pert_buffer) &
!$OMP PRIVATE(sum_e_2_pert, sum_norm_pert, sum_H_pert_diag)"""
def set_selection_pt2(self,pert):
if self.selection_pt2 is not None:
raise
self.set_perturbation(pert)
self.selection_pt2 = pert
if pert is not None:
self.data["size_max"] = str(1024*128)
self.data["copy_buffer"] = """
call copy_h_apply_buffer_to_wf
selection_criterion_min = selection_criterion_min*0.1d0
selection_criterion = selection_criterion_min
!call remove_small_contributions
"""
self.data["keys_work"] = """
e_2_pert_buffer = 0.d0
coef_pert_buffer = 0.d0
""" + self.data["keys_work"]
self.data["keys_work"] += """
call fill_H_apply_buffer_selection(key_idx,keys_out,e_2_pert_buffer,coef_pert_buffer,N_st,N_int,iproc)
"""
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