LCPQ/qp2
9
1
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-06-25 22:12:05 +02:00
Code Releases Activity

Global Replacement of 'occupation pattern' with 'configuration'

Browse Source
This commit is contained in:
Anthony Scemama 2020-12-08 18:44:53 +01:00
parent 23a96f54ac
commit a982b0d196
14 changed files with 112 additions and 112 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

6
src/cipsi/cipsi.irp.f
View File

@ -102,7 +102,7 @@ subroutine run_cipsi
call write_double(6,correlation_energy_ratio, 'Correlation ratio')
call print_summary(psi_energy_with_nucl_rep, &
pt2_data, pt2_data_err, N_det,N_occ_pattern,N_states,psi_s2)
pt2_data, pt2_data_err, N_det,N_configuration,N_states,psi_s2)
call save_energy(psi_energy_with_nucl_rep, pt2_data % pt2)
@ -144,13 +144,13 @@ subroutine run_cipsi
SOFT_TOUCH threshold_generators
endif
print *, 'N_det = ', N_det
print *, 'N_sop = ', N_occ_pattern
print *, 'N_cfg = ', N_configuration
print *, 'N_states = ', N_states
print*, 'correlation_ratio = ', correlation_energy_ratio
call save_energy(psi_energy_with_nucl_rep, pt2_data % pt2)
call print_summary(psi_energy_with_nucl_rep(1:N_states), &
pt2_data, pt2_data_err, N_det,N_occ_pattern,N_states,psi_s2)
pt2_data, pt2_data_err, N_det,N_configuration,N_states,psi_s2)
call save_iterations(psi_energy_with_nucl_rep(1:N_states),pt2_data % rpt2,N_det)
call print_extrapolated_energy()
endif

2
src/cipsi/energy.irp.f
View File

@ -22,7 +22,7 @@ BEGIN_PROVIDER [ double precision, pt2_E0_denominator, (N_states) ]
enddo
else if (h0_type == "Barycentric") then
pt2_E0_denominator(1:N_states) = barycentric_electronic_energy(1:N_states)
else if (h0_type == "SOP") then
else if (h0_type == "CFG") then
pt2_E0_denominator(1:N_states) = psi_energy(1:N_states)
else
print *, h0_type, ' not implemented'

6
src/cipsi/pert_rdm_providers.irp.f
View File

@ -71,9 +71,9 @@ subroutine fill_buffer_double_rdm(i_generator, sp, h1, h2, bannedOrb, banned, fo
call apply_holes(psi_det_generators(1,1,i_generator), s1, h1, s2, h2, mask, ok, N_int)
E_shift = 0.d0
if (h0_type == 'SOP') then
j = det_to_occ_pattern(i_generator)
E_shift = psi_det_Hii(i_generator) - psi_occ_pattern_Hii(j)
if (h0_type == 'CFG') then
j = det_to_configuration(i_generator)
E_shift = psi_det_Hii(i_generator) - psi_configuration_Hii(j)
endif
do p1=1,mo_num

4
src/cipsi/pt2_stoch_routines.irp.f
View File

@ -134,8 +134,8 @@ subroutine ZMQ_pt2(E, pt2_data, pt2_data_err, relative_error, N_in)
PROVIDE psi_bilinear_matrix_transp_order psi_selectors_coef_transp psi_det_sorted
PROVIDE psi_det_hii selection_weight pseudo_sym
if (h0_type == 'SOP') then
PROVIDE psi_occ_pattern_hii det_to_occ_pattern
if (h0_type == 'CFG') then
PROVIDE psi_configuration_hii det_to_configuration
endif
if (N_det <= max(4,N_states) .or. pt2_N_teeth < 2) then

10
src/cipsi/selection.irp.f
View File

@ -695,9 +695,9 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
call apply_holes(psi_det_generators(1,1,i_generator), s1, h1, s2, h2, mask, ok, N_int)
E_shift = 0.d0
if (h0_type == 'SOP') then
j = det_to_occ_pattern(i_generator)
E_shift = psi_det_Hii(i_generator) - psi_occ_pattern_Hii(j)
if (h0_type == 'CFG') then
j = det_to_configuration(i_generator)
E_shift = psi_det_Hii(i_generator) - psi_configuration_Hii(j)
endif
do p1=1,mo_num
@ -810,8 +810,8 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
w = 0d0
! integer(bit_kind) :: occ(N_int,2), n
! call occ_pattern_of_det(det,occ,N_int)
! call occ_pattern_to_dets_size(occ,n,elec_alpha_num,N_int)
! call configuration_of_det(det,occ,N_int)
! call configuration_to_dets_size(occ,n,elec_alpha_num,N_int)
e_pert = 0.d0
coef = 0.d0

10
src/cipsi/selection_buffer.irp.f
View File

@ -175,7 +175,7 @@ subroutine make_selection_buffer_s2(b)
! Sort
integer, allocatable :: iorder(:)
integer*8, allocatable :: bit_tmp(:)
integer*8, external :: occ_pattern_search_key
integer*8, external :: configuration_search_key
integer(bit_kind), allocatable :: tmp_array(:,:,:)
logical, allocatable :: duplicate(:)
@ -193,7 +193,7 @@ subroutine make_selection_buffer_s2(b)
o(k,2,i) = iand(b%det(k,1,i), b%det(k,2,i))
enddo
iorder(i) = i
bit_tmp(i) = occ_pattern_search_key(o(1,1,i),N_int)
bit_tmp(i) = configuration_search_key(o(1,1,i),N_int)
enddo
deallocate(b%det)
@ -279,7 +279,7 @@ subroutine make_selection_buffer_s2(b)
! Create determinants
n_d = 0
do i=1,n_p
call occ_pattern_to_dets_size(o(1,1,i),sze,elec_alpha_num,N_int)
call configuration_to_dets_size(o(1,1,i),sze,elec_alpha_num,N_int)
n_d = n_d + sze
if (n_d > b%cur) then
! if (n_d - b%cur > b%cur - n_d + sze) then
@ -295,8 +295,8 @@ subroutine make_selection_buffer_s2(b)
k=1
do i=1,n_p
n=n_d
call occ_pattern_to_dets_size(o(1,1,i),n,elec_alpha_num,N_int)
call occ_pattern_to_dets(o(1,1,i),b%det(1,1,k),n,elec_alpha_num,N_int)
call configuration_to_dets_size(o(1,1,i),n,elec_alpha_num,N_int)
call configuration_to_dets(o(1,1,i),b%det(1,1,k),n,elec_alpha_num,N_int)
do j=k,k+n-1
b%val(j) = val(i)
enddo

4
src/cipsi/slave_cipsi.irp.f
View File

@ -296,8 +296,8 @@ subroutine run_slave_main
print *, 'Number of threads', nproc_target
endif
if (h0_type == 'SOP') then
PROVIDE det_to_occ_pattern
if (h0_type == 'CFG') then
PROVIDE det_to_configuration
endif
PROVIDE global_selection_buffer

4
src/cipsi/stochastic_cipsi.irp.f
View File

@ -92,7 +92,7 @@ subroutine run_stochastic_cipsi
call write_double(6,correlation_energy_ratio, 'Correlation ratio')
call print_summary(psi_energy_with_nucl_rep, &
pt2_data, pt2_data_err, N_det,N_occ_pattern,N_states,psi_s2)
pt2_data, pt2_data_err, N_det,N_configuration,N_states,psi_s2)
call save_energy(psi_energy_with_nucl_rep, pt2_data % pt2)
@ -131,7 +131,7 @@ subroutine run_stochastic_cipsi
call save_energy(psi_energy_with_nucl_rep, pt2_data % pt2)
call print_summary(psi_energy_with_nucl_rep, &
pt2_data , pt2_data_err, N_det, N_occ_pattern, N_states, psi_s2)
pt2_data , pt2_data_err, N_det, N_configuration, N_states, psi_s2)
call save_iterations(psi_energy_with_nucl_rep(1:N_states),pt2_data % rpt2,N_det)
call print_extrapolated_energy()
endif

156
src/determinants/occ_pattern.irp.f → src/determinants/configurations.irp.f
View File

@ -1,9 +1,9 @@
use bitmasks
subroutine occ_pattern_of_det(d,o,Nint)
subroutine configuration_of_det(d,o,Nint)
use bitmasks
implicit none
BEGIN_DOC
! Transforms a determinant to an occupation pattern
! Transforms a determinant to a configuration
!
! occ(:,1) : Single occupations
!
@ -23,11 +23,11 @@ subroutine occ_pattern_of_det(d,o,Nint)
end
subroutine occ_pattern_to_dets_size(o,sze,n_alpha,Nint)
subroutine configuration_to_dets_size(o,sze,n_alpha,Nint)
use bitmasks
implicit none
BEGIN_DOC
! Number of possible determinants for a given occ_pattern
! Number of possible determinants for a given configuration
END_DOC
integer ,intent(in) :: Nint, n_alpha
integer(bit_kind),intent(in) :: o(Nint,2)
@ -49,15 +49,15 @@ subroutine occ_pattern_to_dets_size(o,sze,n_alpha,Nint)
end
subroutine occ_pattern_to_dets(o,d,sze,n_alpha,Nint)
subroutine configuration_to_dets(o,d,sze,n_alpha,Nint)
use bitmasks
implicit none
BEGIN_DOC
! Generate all possible determinants for a given occ_pattern
! Generate all possible determinants for a given configuration
!
! Input :
! o : occupation pattern : (doubly occupied, singly occupied)
! sze : Number of produced determinants, computed by `occ_pattern_to_dets_size`
! o : configuration : (doubly occupied, singly occupied)
! sze : Number of produced determinants, computed by `configuration_to_dets_size`
! n_alpha : Number of $\alpha$ electrons
! Nint : N_int
!
@ -184,32 +184,32 @@ subroutine occ_pattern_to_dets(o,d,sze,n_alpha,Nint)
end
BEGIN_PROVIDER [ integer(bit_kind), psi_occ_pattern, (N_int,2,psi_det_size) ]
&BEGIN_PROVIDER [ integer, N_occ_pattern ]
BEGIN_PROVIDER [ integer(bit_kind), psi_configuration, (N_int,2,psi_det_size) ]
&BEGIN_PROVIDER [ integer, N_configuration ]
implicit none
BEGIN_DOC
! Array of the occ_patterns present in the wave function.
! Array of the configurations present in the wave function.
!
! psi_occ_pattern(:,1,j) = j-th occ_pattern of the wave function : represents all the single occupations
! psi_configuration(:,1,j) = j-th configuration of the wave function : represents all the single occupations
!
! psi_occ_pattern(:,2,j) = j-th occ_pattern of the wave function : represents all the double occupations
! psi_configuration(:,2,j) = j-th configuration of the wave function : represents all the double occupations
!
! The occ patterns are sorted by :c:func:`occ_pattern_search_key`
! The occ patterns are sorted by :c:func:`configuration_search_key`
END_DOC
integer :: i,j,k
! create
do i = 1, N_det
do k = 1, N_int
psi_occ_pattern(k,1,i) = ieor(psi_det(k,1,i),psi_det(k,2,i))
psi_occ_pattern(k,2,i) = iand(psi_det(k,1,i),psi_det(k,2,i))
psi_configuration(k,1,i) = ieor(psi_det(k,1,i),psi_det(k,2,i))
psi_configuration(k,2,i) = iand(psi_det(k,1,i),psi_det(k,2,i))
enddo
enddo
! Sort
integer, allocatable :: iorder(:)
integer*8, allocatable :: bit_tmp(:)
integer*8, external :: occ_pattern_search_key
integer*8, external :: configuration_search_key
integer(bit_kind), allocatable :: tmp_array(:,:,:)
logical,allocatable :: duplicate(:)
logical :: dup
@ -219,7 +219,7 @@ end
do i=1,N_det
iorder(i) = i
bit_tmp(i) = occ_pattern_search_key(psi_occ_pattern(1,1,i),N_int)
bit_tmp(i) = configuration_search_key(psi_configuration(1,1,i),N_int)
enddo
call i8sort(bit_tmp,iorder,N_det)
@ -230,8 +230,8 @@ end
!$OMP DO
do i=1,N_det
do k=1,N_int
tmp_array(k,1,i) = psi_occ_pattern(k,1,iorder(i))
tmp_array(k,2,i) = psi_occ_pattern(k,2,iorder(i))
tmp_array(k,1,i) = psi_configuration(k,1,iorder(i))
tmp_array(k,2,i) = psi_configuration(k,2,iorder(i))
enddo
duplicate(i) = .False.
enddo
@ -273,36 +273,36 @@ end
!$OMP END PARALLEL
! Copy filtered result
N_occ_pattern=0
N_configuration=0
do i=1,N_det
if (duplicate(i)) then
cycle
endif
N_occ_pattern += 1
N_configuration += 1
do k=1,N_int
psi_occ_pattern(k,1,N_occ_pattern) = tmp_array(k,1,i)
psi_occ_pattern(k,2,N_occ_pattern) = tmp_array(k,2,i)
psi_configuration(k,1,N_configuration) = tmp_array(k,1,i)
psi_configuration(k,2,N_configuration) = tmp_array(k,2,i)
enddo
enddo
!- Check
! print *, 'Checking for duplicates in occ pattern'
! do i=1,N_occ_pattern
! do j=i+1,N_occ_pattern
! do i=1,N_configuration
! do j=i+1,N_configuration
! duplicate(1) = .True.
! do k=1,N_int
! if (psi_occ_pattern(k,1,i) /= psi_occ_pattern(k,1,j)) then
! if (psi_configuration(k,1,i) /= psi_configuration(k,1,j)) then
! duplicate(1) = .False.
! exit
! endif
! if (psi_occ_pattern(k,2,i) /= psi_occ_pattern(k,2,j)) then
! if (psi_configuration(k,2,i) /= psi_configuration(k,2,j)) then
! duplicate(1) = .False.
! exit
! endif
! enddo
! if (duplicate(1)) then
! call debug_det(psi_occ_pattern(1,1,i),N_int)
! call debug_det(psi_occ_pattern(1,1,j),N_int)
! call debug_det(psi_configuration(1,1,i),N_int)
! call debug_det(psi_configuration(1,1,j),N_int)
! stop 'DUPLICATE'
! endif
! enddo
@ -313,21 +313,21 @@ end
END_PROVIDER
BEGIN_PROVIDER [ integer, det_to_occ_pattern, (N_det) ]
BEGIN_PROVIDER [ integer, det_to_configuration, (N_det) ]
implicit none
BEGIN_DOC
! Returns the index of the occupation pattern for each determinant
! Returns the index of the configuration for each determinant
END_DOC
integer :: i,j,k,r,l
integer*8 :: key
integer(bit_kind) :: occ(N_int,2)
logical :: found
integer*8, allocatable :: bit_tmp(:)
integer*8, external :: occ_pattern_search_key
integer*8, external :: configuration_search_key
allocate(bit_tmp(N_occ_pattern))
do i=1,N_occ_pattern
bit_tmp(i) = occ_pattern_search_key(psi_occ_pattern(1,1,i),N_int)
allocate(bit_tmp(N_configuration))
do i=1,N_configuration
bit_tmp(i) = configuration_search_key(psi_configuration(1,1,i),N_int)
enddo
!$OMP PARALLEL DO DEFAULT(SHARED) &
@ -338,11 +338,11 @@ BEGIN_PROVIDER [ integer, det_to_occ_pattern, (N_det) ]
occ(k,2) = iand(psi_det(k,1,i),psi_det(k,2,i))
enddo
key = occ_pattern_search_key(occ,N_int)
key = configuration_search_key(occ,N_int)
! TODO: Binary search
l = 1
r = N_occ_pattern
r = N_configuration
! do while(r-l > 32)
! j = shiftr(r+l,1)
! if (bit_tmp(j) < key) then
@ -354,14 +354,14 @@ BEGIN_PROVIDER [ integer, det_to_occ_pattern, (N_det) ]
do j=l,r
found = .True.
do k=1,N_int
if ( (occ(k,1) /= psi_occ_pattern(k,1,j)) &
.or. (occ(k,2) /= psi_occ_pattern(k,2,j)) ) then
if ( (occ(k,1) /= psi_configuration(k,1,j)) &
.or. (occ(k,2) /= psi_configuration(k,2,j)) ) then
found = .False.
exit
endif
enddo
if (found) then
det_to_occ_pattern(i) = j
det_to_configuration(i) = j
exit
endif
enddo
@ -376,78 +376,78 @@ BEGIN_PROVIDER [ integer, det_to_occ_pattern, (N_det) ]
END_PROVIDER
BEGIN_PROVIDER [ double precision, psi_occ_pattern_Hii, (N_occ_pattern) ]
BEGIN_PROVIDER [ double precision, psi_configuration_Hii, (N_configuration) ]
implicit none
BEGIN_DOC
! $\langle I|H|I \rangle$ where $|I\rangle$ is an occupation pattern.
! $\langle I|H|I \rangle$ where $|I\rangle$ is a configuration.
! This is the minimum $H_{ii}$, where the $|i\rangle$ are the
! determinants of $|I\rangle$.
END_DOC
integer :: j, i
psi_occ_pattern_Hii(:) = huge(1.d0)
psi_configuration_Hii(:) = huge(1.d0)
do i=1,N_det
j = det_to_occ_pattern(i)
psi_occ_pattern_Hii(j) = min(psi_occ_pattern_Hii(j), psi_det_Hii(i))
j = det_to_configuration(i)
psi_configuration_Hii(j) = min(psi_configuration_Hii(j), psi_det_Hii(i))
enddo
END_PROVIDER
BEGIN_PROVIDER [ double precision, weight_occ_pattern, (N_occ_pattern,N_states) ]
BEGIN_PROVIDER [ double precision, weight_configuration, (N_configuration,N_states) ]
implicit none
BEGIN_DOC
! Weight of the occupation patterns in the wave function
! Weight of the configurations in the wave function
END_DOC
integer :: i,j,k
weight_occ_pattern = 0.d0
weight_configuration = 0.d0
do i=1,N_det
j = det_to_occ_pattern(i)
j = det_to_configuration(i)
do k=1,N_states
weight_occ_pattern(j,k) += psi_coef(i,k) * psi_coef(i,k)
weight_configuration(j,k) += psi_coef(i,k) * psi_coef(i,k)
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [ double precision, weight_occ_pattern_average, (N_occ_pattern) ]
BEGIN_PROVIDER [ double precision, weight_configuration_average, (N_configuration) ]
implicit none
BEGIN_DOC
! State-average weight of the occupation patterns in the wave function
! State-average weight of the configurations in the wave function
END_DOC
integer :: i,j,k
weight_occ_pattern_average(:) = 0.d0
weight_configuration_average(:) = 0.d0
do i=1,N_det
j = det_to_occ_pattern(i)
j = det_to_configuration(i)
do k=1,N_states
weight_occ_pattern_average(j) += psi_coef(i,k) * psi_coef(i,k) * state_average_weight(k)
weight_configuration_average(j) += psi_coef(i,k) * psi_coef(i,k) * state_average_weight(k)
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [ integer(bit_kind), psi_occ_pattern_sorted, (N_int,2,N_occ_pattern) ]
&BEGIN_PROVIDER [ double precision, weight_occ_pattern_average_sorted, (N_occ_pattern) ]
&BEGIN_PROVIDER [ integer, psi_occ_pattern_sorted_order, (N_occ_pattern) ]
&BEGIN_PROVIDER [ integer, psi_occ_pattern_sorted_order_reverse, (N_occ_pattern) ]
BEGIN_PROVIDER [ integer(bit_kind), psi_configuration_sorted, (N_int,2,N_configuration) ]
&BEGIN_PROVIDER [ double precision, weight_configuration_average_sorted, (N_configuration) ]
&BEGIN_PROVIDER [ integer, psi_configuration_sorted_order, (N_configuration) ]
&BEGIN_PROVIDER [ integer, psi_configuration_sorted_order_reverse, (N_configuration) ]
implicit none
BEGIN_DOC
! Occupation patterns sorted by weight
! Configurations sorted by weight
END_DOC
integer :: i,j,k
integer, allocatable :: iorder(:)
allocate ( iorder(N_occ_pattern) )
do i=1,N_occ_pattern
weight_occ_pattern_average_sorted(i) = -weight_occ_pattern_average(i)
allocate ( iorder(N_configuration) )
do i=1,N_configuration
weight_configuration_average_sorted(i) = -weight_configuration_average(i)
iorder(i) = i
enddo
call dsort(weight_occ_pattern_average_sorted,iorder,N_occ_pattern)
do i=1,N_occ_pattern
call dsort(weight_configuration_average_sorted,iorder,N_configuration)
do i=1,N_configuration
do j=1,N_int
psi_occ_pattern_sorted(j,1,i) = psi_occ_pattern(j,1,iorder(i))
psi_occ_pattern_sorted(j,2,i) = psi_occ_pattern(j,2,iorder(i))
psi_configuration_sorted(j,1,i) = psi_configuration(j,1,iorder(i))
psi_configuration_sorted(j,2,i) = psi_configuration(j,2,iorder(i))
enddo
psi_occ_pattern_sorted_order(iorder(i)) = i
psi_occ_pattern_sorted_order_reverse(i) = iorder(i)
weight_occ_pattern_average_sorted(i) = -weight_occ_pattern_average_sorted(i)
psi_configuration_sorted_order(iorder(i)) = i
psi_configuration_sorted_order_reverse(i) = iorder(i)
weight_configuration_average_sorted(i) = -weight_configuration_average_sorted(i)
enddo
deallocate(iorder)
@ -466,27 +466,27 @@ subroutine make_s2_eigenfunction
logical :: update
update=.False.
call write_int(6,N_occ_pattern,'Number of occupation patterns')
call write_int(6,N_configuration,'Number of configurations')
!$OMP PARALLEL DEFAULT(NONE) &
!$OMP SHARED(N_occ_pattern, psi_occ_pattern, elec_alpha_num,N_int,update) &
!$OMP SHARED(N_configuration, psi_configuration, elec_alpha_num,N_int,update) &
!$OMP PRIVATE(s,ithread, d, det_buffer, smax, N_det_new,i,j,k)
N_det_new = 0
call occ_pattern_to_dets_size(psi_occ_pattern(1,1,1),s,elec_alpha_num,N_int)
call configuration_to_dets_size(psi_configuration(1,1,1),s,elec_alpha_num,N_int)
allocate (d(N_int,2,s+64), det_buffer(N_int,2,bufsze) )
smax = s
ithread=0
!$ ithread = omp_get_thread_num()
!$OMP DO SCHEDULE (dynamic,1000)
do i=1,N_occ_pattern
call occ_pattern_to_dets_size(psi_occ_pattern(1,1,i),s,elec_alpha_num,N_int)
do i=1,N_configuration
call configuration_to_dets_size(psi_configuration(1,1,i),s,elec_alpha_num,N_int)
s += 1
if (s > smax) then
deallocate(d)
allocate ( d(N_int,2,s+64) )
smax = s
endif
call occ_pattern_to_dets(psi_occ_pattern(1,1,i),d,s,elec_alpha_num,N_int)
call configuration_to_dets(psi_configuration(1,1,i),d,s,elec_alpha_num,N_int)
do j=1,s
if ( is_in_wavefunction(d(1,1,j), N_int) ) then
cycle
@ -511,7 +511,7 @@ subroutine make_s2_eigenfunction
if (update) then
call copy_H_apply_buffer_to_wf
TOUCH N_det psi_coef psi_det psi_occ_pattern N_occ_pattern
TOUCH N_det psi_coef psi_det psi_configuration N_configuration
endif
call write_time(6)

4
src/determinants/connected_to_ref.irp.f
View File

@ -12,7 +12,7 @@ integer*8 function det_search_key(det,Nint)
end
integer*8 function occ_pattern_search_key(det,Nint)
integer*8 function configuration_search_key(det,Nint)
use bitmasks
implicit none
BEGIN_DOC
@ -22,7 +22,7 @@ integer*8 function occ_pattern_search_key(det,Nint)
integer(bit_kind), intent(in) :: det(Nint,2)
integer :: i
i = shiftr(elec_alpha_num, bit_kind_shift)+1
occ_pattern_search_key = int(shiftr(ior(det(i,1),det(i,2)),1)+sum(det),8)
configuration_search_key = int(shiftr(ior(det(i,1),det(i,2)),1)+sum(det),8)
end

8
src/determinants/prune_wf.irp.f
View File

@ -10,16 +10,16 @@ BEGIN_PROVIDER [ logical, pruned, (N_det) ]
return
endif
integer :: i,j,k,ndet_new,nsop_max
integer :: i,j,k,ndet_new,ncfg_max
double precision :: thr
if (s2_eig) then
nsop_max = max(1,int ( dble(N_occ_pattern) * (1.d0 - pruning) + 0.5d0 ))
ncfg_max = max(1,int ( dble(N_configuration) * (1.d0 - pruning) + 0.5d0 ))
do i=1,N_det
k = det_to_occ_pattern(i)
pruned(i) = psi_occ_pattern_sorted_order_reverse(k) > nsop_max
k = det_to_configuration(i)
pruned(i) = psi_configuration_sorted_order_reverse(k) > ncfg_max
enddo
else

2
src/fci/pt2.irp.f
View File

@ -54,7 +54,7 @@ subroutine run
endif
call print_summary(psi_energy_with_nucl_rep(1:N_states), &
pt2_data, pt2_data_err, N_det,N_occ_pattern,N_states,psi_s2)
pt2_data, pt2_data_err, N_det,N_configuration,N_states,psi_s2)
call save_energy(E_CI_before, pt2_data % pt2)
call pt2_dealloc(pt2_data)

6
src/iterations/print_summary.irp.f
View File

@ -1,11 +1,11 @@
subroutine print_summary(e_,pt2_data,pt2_data_err,n_det_,n_occ_pattern_,n_st,s2_)
subroutine print_summary(e_,pt2_data,pt2_data_err,n_det_,n_configuration_,n_st,s2_)
use selection_types
implicit none
BEGIN_DOC
! Print the extrapolated energy in the output
END_DOC
integer, intent(in) :: n_det_, n_occ_pattern_, n_st
integer, intent(in) :: n_det_, n_configuration_, n_st
double precision, intent(in) :: e_(n_st), s2_(n_st)
type(pt2_type) , intent(in) :: pt2_data, pt2_data_err
integer :: i, k
@ -57,7 +57,7 @@ subroutine print_summary(e_,pt2_data,pt2_data_err,n_det_,n_occ_pattern_,n_st,s2_
print *, 'N_det = ', N_det_
print *, 'N_states = ', n_st
if (s2_eig) then
print *, 'N_sop = ', N_occ_pattern_
print *, 'N_cfg = ', N_configuration_
endif
print *, ''

2
src/perturbation/EZFIO.cfg
View File

@ -36,6 +36,6 @@ default: 1.00
[h0_type]
type: character*(32)
doc: Type of denominator in PT2. [EN | SOP | HF]
doc: Type of denominator in PT2. [EN | CFG | HF]
interface: ezfio,provider,ocaml
default: EN