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optimized

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This commit is contained in:
Yann Garniron 2015-12-18 12:07:49 +01:00
parent 9a515ed0b6
commit 3fd6e3c83b
4 changed files with 10 additions and 344 deletions
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4
plugins/CASSCF/ezfio_interface.irp.f
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@ -1,4 +0,0 @@
! DO NOT MODIFY BY HAND
! Created by $QP_ROOT/scripts/ezfio_interface.py
! from file /home/garniron/quantum_package/src/CASSCF/EZFIO.cfg

4
plugins/Perturbation/perturbation.template.f
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@ -98,8 +98,12 @@ subroutine perturb_buffer_$PERT(i_generator,buffer,buffer_size,e_2_pert_buffer,c
else
smallerlist = mobiles(2)
end if
if(N_microlist(smallerlist) > 0) then
microlist(:,:,N_microlist(0)+1:N_microlist(0)+N_microlist(smallerlist),0) = microlist(:,:,1:N_microlist(smallerlist),smallerlist)
idx_microlist(N_microlist(0)+1:N_microlist(0)+N_microlist(smallerlist),0) = idx_microlist(1:N_microlist(smallerlist),smallerlist)
end if
!if (N_minilist > 23 .and. N_minilist < 500) print *, "***************", N_det_selectors, N_minilist, N_microlist(0), N_microlist(smallerlist), buffer_size
! call pt2_$PERT(psi_det_generators(1,1,i_generator),buffer(1,1,i), fock_diag_tmp, &
! c_pert,e_2_pert,H_pert_diag,Nint,N_microlist(smallerlist),n_st,microlist(:,:,:,smallerList),idx_microlist(:,smallerlist),N_microlist(smallerlist))
call pt2_$PERT(psi_det_generators(1,1,i_generator),buffer(1,1,i), fock_diag_tmp, &

6
scripts/generate_h_apply.py
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@ -99,7 +99,7 @@ class H_apply(object):
deallocate(H_jj,iorder)
"""
s["size_max"] = "256"
s["size_max"] = "2048"
s["copy_buffer"] = """call copy_H_apply_buffer_to_wf
if (s2_eig) then
call make_s2_eigenfunction
@ -198,7 +198,7 @@ class H_apply(object):
!$ call omp_unset_lock(lck)
deallocate (e_2_pert_buffer, coef_pert_buffer)
"""
self.data["size_max"] = "256"
self.data["size_max"] = "2048"
self.data["initialization"] = """
PROVIDE psi_selectors_coef psi_selectors E_corr_per_selectors psi_det_sorted_bit
"""
@ -265,7 +265,7 @@ class H_apply(object):
double precision, intent(inout) :: select_max_out"""
self.data["params_post"] += ", select_max(min(i_generator,size(select_max,1)))"
self.data["size_max"] = "256"
self.data["size_max"] = "2048"
self.data["copy_buffer"] = """
call copy_H_apply_buffer_to_wf
if (s2_eig) then

334
src/Determinants/ezfio_interface.irp.f
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@ -1,334 +0,0 @@
! DO NOT MODIFY BY HAND
! Created by $QP_ROOT/scripts/ezfio_interface.py
! from file /home/garniron/quantum_package/src/Determinants/EZFIO.cfg
BEGIN_PROVIDER [ double precision, threshold_selectors ]
implicit none
BEGIN_DOC
! Thresholds on selectors (fraction of the norm)
END_DOC
logical :: has
PROVIDE ezfio_filename
call ezfio_has_determinants_threshold_selectors(has)
if (has) then
call ezfio_get_determinants_threshold_selectors(threshold_selectors)
else
print *, 'determinants/threshold_selectors not found in EZFIO file'
stop 1
endif
call write_time(output_determinants)
call write_double(output_determinants, threshold_selectors, &
'threshold_selectors')
END_PROVIDER
BEGIN_PROVIDER [ double precision, expected_s2 ]
implicit none
BEGIN_DOC
! Expected value of S^2
END_DOC
logical :: has
PROVIDE ezfio_filename
call ezfio_has_determinants_expected_s2(has)
if (has) then
call ezfio_get_determinants_expected_s2(expected_s2)
else
print *, 'determinants/expected_s2 not found in EZFIO file'
stop 1
endif
call write_time(output_determinants)
call write_double(output_determinants, expected_s2, &
'expected_s2')
END_PROVIDER
BEGIN_PROVIDER [ integer, n_det_max ]
implicit none
BEGIN_DOC
! Max number of determinants in the wave function
END_DOC
logical :: has
PROVIDE ezfio_filename
call ezfio_has_determinants_n_det_max(has)
if (has) then
call ezfio_get_determinants_n_det_max(n_det_max)
else
print *, 'determinants/n_det_max not found in EZFIO file'
stop 1
endif
call write_time(output_determinants)
call write_int(output_determinants, n_det_max, &
'n_det_max')
END_PROVIDER
BEGIN_PROVIDER [ integer, n_states ]
implicit none
BEGIN_DOC
! Number of states to consider
END_DOC
logical :: has
PROVIDE ezfio_filename
call ezfio_has_determinants_n_states(has)
if (has) then
call ezfio_get_determinants_n_states(n_states)
else
print *, 'determinants/n_states not found in EZFIO file'
stop 1
endif
call write_time(output_determinants)
call write_int(output_determinants, n_states, &
'n_states')
END_PROVIDER
BEGIN_PROVIDER [ integer, n_det_max_jacobi ]
implicit none
BEGIN_DOC
! Maximum number of determinants diagonalized by Jacobi
END_DOC
logical :: has
PROVIDE ezfio_filename
call ezfio_has_determinants_n_det_max_jacobi(has)
if (has) then
call ezfio_get_determinants_n_det_max_jacobi(n_det_max_jacobi)
else
print *, 'determinants/n_det_max_jacobi not found in EZFIO file'
stop 1
endif
call write_time(output_determinants)
call write_int(output_determinants, n_det_max_jacobi, &
'n_det_max_jacobi')
END_PROVIDER
BEGIN_PROVIDER [ logical, read_wf ]
implicit none
BEGIN_DOC
! If true, read the wave function from the EZFIO file
END_DOC
logical :: has
PROVIDE ezfio_filename
call ezfio_has_determinants_read_wf(has)
if (has) then
call ezfio_get_determinants_read_wf(read_wf)
else
print *, 'determinants/read_wf not found in EZFIO file'
stop 1
endif
call write_time(output_determinants)
call write_bool(output_determinants, read_wf, &
'read_wf')
END_PROVIDER
BEGIN_PROVIDER [ double precision, det_coef , (n_det) ]
implicit none
BEGIN_DOC
! det_coef
END_DOC
logical :: has
PROVIDE ezfio_filename
call ezfio_has_determinants_det_coef(has)
if (has) then
call ezfio_get_determinants_det_coef(det_coef)
else
print *, 'determinants/det_coef not found in EZFIO file'
stop 1
endif
call write_time(output_determinants)
call write_double(output_determinants, det_coef, &
'det_coef')
END_PROVIDER
BEGIN_PROVIDER [ double precision, target_energy ]
implicit none
BEGIN_DOC
! Energy that should be obtained when truncating the wave function (optional)
END_DOC
logical :: has
PROVIDE ezfio_filename
call ezfio_has_determinants_target_energy(has)
if (has) then
call ezfio_get_determinants_target_energy(target_energy)
else
print *, 'determinants/target_energy not found in EZFIO file'
stop 1
endif
call write_time(output_determinants)
call write_double(output_determinants, target_energy, &
'target_energy')
END_PROVIDER
BEGIN_PROVIDER [ logical, only_single_double_dm ]
implicit none
BEGIN_DOC
! If true, The One body DM is calculated with ignoring the Double<->Doubles extra diag elements
END_DOC
logical :: has
PROVIDE ezfio_filename
call ezfio_has_determinants_only_single_double_dm(has)
if (has) then
call ezfio_get_determinants_only_single_double_dm(only_single_double_dm)
else
print *, 'determinants/only_single_double_dm not found in EZFIO file'
stop 1
endif
call write_time(output_determinants)
call write_bool(output_determinants, only_single_double_dm, &
'only_single_double_dm')
END_PROVIDER
BEGIN_PROVIDER [ double precision, threshold_davidson ]
implicit none
BEGIN_DOC
! Thresholds of Davidson's algorithm
END_DOC
logical :: has
PROVIDE ezfio_filename
call ezfio_has_determinants_threshold_davidson(has)
if (has) then
call ezfio_get_determinants_threshold_davidson(threshold_davidson)
else
print *, 'determinants/threshold_davidson not found in EZFIO file'
stop 1
endif
call write_time(output_determinants)
call write_double(output_determinants, threshold_davidson, &
'threshold_davidson')
END_PROVIDER
BEGIN_PROVIDER [ integer, n_states_diag ]
implicit none
BEGIN_DOC
! n_states_diag
END_DOC
logical :: has
PROVIDE ezfio_filename
call ezfio_has_determinants_n_states_diag(has)
if (has) then
call ezfio_get_determinants_n_states_diag(n_states_diag)
else
print *, 'determinants/n_states_diag not found in EZFIO file'
stop 1
endif
call write_time(output_determinants)
call write_int(output_determinants, n_states_diag, &
'n_states_diag')
END_PROVIDER
BEGIN_PROVIDER [ integer, det_occ , (elec_alpha_num,n_det,2) ]
implicit none
BEGIN_DOC
! det_occ
END_DOC
logical :: has
PROVIDE ezfio_filename
call ezfio_has_determinants_det_occ(has)
if (has) then
call ezfio_get_determinants_det_occ(det_occ)
else
print *, 'determinants/det_occ not found in EZFIO file'
stop 1
endif
call write_time(output_determinants)
call write_int(output_determinants, det_occ, &
'det_occ')
END_PROVIDER
BEGIN_PROVIDER [ logical, s2_eig ]
implicit none
BEGIN_DOC
! Force the wave function to be an eigenfunction of S^2
END_DOC
logical :: has
PROVIDE ezfio_filename
call ezfio_has_determinants_s2_eig(has)
if (has) then
call ezfio_get_determinants_s2_eig(s2_eig)
else
print *, 'determinants/s2_eig not found in EZFIO file'
stop 1
endif
call write_time(output_determinants)
call write_bool(output_determinants, s2_eig, &
's2_eig')
END_PROVIDER
BEGIN_PROVIDER [ double precision, threshold_generators ]
implicit none
BEGIN_DOC
! Thresholds on generators (fraction of the norm)
END_DOC
logical :: has
PROVIDE ezfio_filename
call ezfio_has_determinants_threshold_generators(has)
if (has) then
call ezfio_get_determinants_threshold_generators(threshold_generators)
else
print *, 'determinants/threshold_generators not found in EZFIO file'
stop 1
endif
call write_time(output_determinants)
call write_double(output_determinants, threshold_generators, &
'threshold_generators')
END_PROVIDER
BEGIN_PROVIDER [ integer, n_det_max_property ]
implicit none
BEGIN_DOC
! Max number of determinants in the wave function when you select for a given property
END_DOC
logical :: has
PROVIDE ezfio_filename
call ezfio_has_determinants_n_det_max_property(has)
if (has) then
call ezfio_get_determinants_n_det_max_property(n_det_max_property)
else
print *, 'determinants/n_det_max_property not found in EZFIO file'
stop 1
endif
call write_time(output_determinants)
call write_int(output_determinants, n_det_max_property, &
'n_det_max_property')
END_PROVIDER