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Merge branch 'master' of github.com:LCPQ/quantum_package

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This commit is contained in:
Manu 2014-06-04 17:22:20 +02:00
commit e91d11a6af
16 changed files with 221 additions and 89 deletions
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26
scripts/generate_h_apply.py
View File

@ -20,6 +20,8 @@ init_thread
printout_now
printout_always
deinit_thread
skip
init_main
""".split()
class H_apply(object):
@ -201,6 +203,11 @@ class H_apply(object):
self.set_perturbation(pert)
self.selection_pt2 = pert
if pert is not None:
self.data["parameters"] += ",select_max_out"
self.data["declarations"] += """
double precision, intent(inout) :: select_max_out"""
self.data["params_post"] += ", select_max(i_generator)"
self.data["size_max"] = str(1024*128)
self.data["copy_buffer"] = """
call copy_h_apply_buffer_to_wf
@ -212,7 +219,24 @@ class H_apply(object):
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)
call fill_H_apply_buffer_selection(key_idx,keys_out,e_2_pert_buffer, &
coef_pert_buffer,N_st,N_int,iproc,select_max_out)
"""
self.data["omp_parallel"] += """&
!$OMP REDUCTION (max:select_max_out)"""
self.data["skip"] = """
if ((i_generator < size(select_max)).and. &
(select_max(i_generator) < selection_criterion_min*selection_criterion_factor)) then
!$ call omp_set_lock(lck)
do k=1,N_st
norm_psi(k) = norm_psi(k) + psi_coef(i_generator,k)*psi_coef(i_generator,k)
delta_pt2(k) = 0.d0
pt2_old(k) = 0.d0
enddo
!$ call omp_unset_lock(lck)
cycle
endif
select_max(i_generator) = 0.d0
"""

1
src/BiInts/ao_bi_integrals.irp.f
View File

@ -26,7 +26,6 @@ double precision function ao_bielec_integral(i,j,k,l)
ao_bielec_integral = 0.d0
double precision :: thresh
thresh = ao_integrals_threshold
thresh = 0.d0
if (num_i /= num_j .or. num_k /= num_l .or. num_j /= num_k)then
do p = 1, 3

1
src/BiInts/mo_bi_integrals.irp.f
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@ -88,7 +88,6 @@ subroutine add_integrals_to_map(mask_ijkl)
call wall_time(wall_1)
call cpu_time(cpu_1)
mo_integrals_threshold = 0.d0
!$OMP PARALLEL PRIVATE(l1,k1,j1,i1,i2,i3,i4,i,j,k,l,c, ii1,kmax, &
!$OMP bielec_tmp_0_idx, bielec_tmp_0, bielec_tmp_1,bielec_tmp_2,bielec_tmp_3,&

25
src/Bitmask/README.rst
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@ -57,15 +57,40 @@ Documentation
`full_ijkl_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L12>`_
Bitmask to include all possible MOs
`generators_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L91>`_
Bitmasks for generator determinants. (N_int, alpha/beta, hole/particle, generator).
3rd index is :
* 1 : hole for single exc
* 1 : particle for single exc
* 3 : hole for 1st exc of double
* 4 : particle for 1st exc of double
* 5 : hole for 2dn exc of double
* 6 : particle for 2dn exc of double
`hf_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L32>`_
Hartree Fock bit mask
`i_bitmask_gen <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L182>`_
Current bitmask for the generators
`i_bitmask_ref <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L190>`_
Current bitmask for the reference
`n_generators_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L58>`_
Number of bitmasks for generators
`n_int <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L3>`_
Number of 64-bit integers needed to represent determinants as binary strings
`n_reference_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L126>`_
Number of bitmasks for reference
`ref_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L50>`_
Reference bit mask, used in Slater rules, chosen as Hartree-Fock bitmask
`reference_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L159>`_
Bitmasks for reference determinants. (N_int, alpha/beta, hole/particle, reference)
`bitstring_to_hexa <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks_routines.irp.f#L95>`_
Transform a bit string to a string in hexadecimal format for printing

17
src/Bitmask/bitmasks.irp.f
View File

@ -107,12 +107,17 @@ BEGIN_PROVIDER [ integer(bit_kind), generators_bitmask, (N_int,2,6,N_generators_
if (exists) then
call ezfio_get_bitmasks_generators(generators_bitmask)
else
generators_bitmask(:,:,s_hole ,1) = HF_bitmask
generators_bitmask(:,:,s_part ,1) = iand(not(HF_bitmask(:,:)),full_ijkl_bitmask(:,:))
generators_bitmask(:,:,d_hole1,1) = HF_bitmask
generators_bitmask(:,:,d_part1,1) = iand(not(HF_bitmask(:,:)),full_ijkl_bitmask(:,:))
generators_bitmask(:,:,d_hole2,1) = HF_bitmask
generators_bitmask(:,:,d_part2,1) = iand(not(HF_bitmask(:,:)),full_ijkl_bitmask(:,:))
integer :: k, ispin
do k=1,N_generators_bitmask
do ispin=1,2
generators_bitmask(:,ispin,s_hole ,k) = full_ijkl_bitmask(:,d_hole1)
generators_bitmask(:,ispin,s_part ,k) = full_ijkl_bitmask(:,d_part1)
generators_bitmask(:,ispin,d_hole1,k) = full_ijkl_bitmask(:,d_hole1)
generators_bitmask(:,ispin,d_part1,k) = full_ijkl_bitmask(:,d_part1)
generators_bitmask(:,ispin,d_hole2,k) = full_ijkl_bitmask(:,d_hole2)
generators_bitmask(:,ispin,d_part2,k) = full_ijkl_bitmask(:,d_part2)
enddo
enddo
call ezfio_set_bitmasks_generators(generators_bitmask)
endif

12
src/Bitmask/bitmasks_module.f90
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@ -2,10 +2,10 @@ module bitmasks
integer, parameter :: bit_kind_shift = 6 ! 5: 32 bits, 6: 64 bits
integer, parameter :: bit_kind_size = 64
integer, parameter :: bit_kind = 64/8
integer, parameter :: s_hole = 1
integer, parameter :: s_part = 2
integer, parameter :: d_hole1 = 3
integer, parameter :: d_part1 = 4
integer, parameter :: d_hole2 = 5
integer, parameter :: d_part2 = 6
integer, parameter :: d_hole1 = 1
integer, parameter :: d_part1 = 2
integer, parameter :: d_hole2 = 3
integer, parameter :: d_part2 = 4
integer, parameter :: s_hole = 5
integer, parameter :: s_part = 6
end module

3
src/Dets/H_apply.irp.f
View File

@ -19,7 +19,7 @@ BEGIN_PROVIDER [ logical, H_apply_buffer_allocated ]
! Uninitialized. Filled by H_apply subroutines.
END_DOC
integer :: iproc, sze
sze = 100
sze = 10000
if (.not.associated(H_apply_buffer)) then
allocate(H_apply_buffer(0:nproc-1))
iproc = 0
@ -237,4 +237,3 @@ subroutine fill_H_apply_buffer_no_selection(n_selected,det_buffer,Nint,iproc)
end

91
src/Dets/H_apply_template.f
View File

@ -47,14 +47,6 @@ subroutine $subroutine_diexc(key_in, hole_1,particl_1, hole_2, particl_2, i_gene
occ_hole_tmp(N_int*bit_kind_size,2))
$init_thread
!print*,'key_in !!'
!call print_key(key_in)
!print*,'hole_1, particl_1'
!call print_key(hole_1)
!call print_key(particl_1)
!print*,'hole_2, particl_2'
!call print_key(hole_2)
!call print_key(particl_2)
!!!! First couple hole particle
@ -352,9 +344,11 @@ subroutine $subroutine($params_main)
$decls_main
integer :: i_generator, k, nmax
double precision :: wall_0, wall_1, wall_2, d
integer :: i_generator, nmax
double precision :: wall_0, wall_1, wall_2
integer(omp_lock_kind) :: lck
integer(bit_kind), allocatable :: mask(:,:,:)
integer :: ispin, k
PROVIDE H_apply_buffer_allocated mo_bielec_integrals_in_map N_det_selectors psi_generators
PROVIDE psi_det_sorted_bit coef_hf_selector
@ -363,21 +357,45 @@ subroutine $subroutine($params_main)
call wall_time(wall_1)
!$ call omp_init_lock(lck)
!$OMP PARALLEL DEFAULT(SHARED) &
!$OMP PRIVATE(i_generator,wall_2)
!$OMP PRIVATE(i_generator,wall_2,ispin,k,mask)
allocate( mask(N_int,2,6) )
!$OMP DO SCHEDULE(guided)
do i_generator=1,nmax
if (abort_here) then
cycle
endif
$skip
! Create bit masks for holes and particles
do ispin=1,2
do k=1,N_int
mask(k,ispin,s_hole) = &
iand(generators_bitmask(k,ispin,s_hole,i_bitmask_gen), &
psi_generators(k,ispin,i_generator) )
mask(k,ispin,s_part) = &
iand(generators_bitmask(k,ispin,s_part,i_bitmask_gen), &
not(psi_generators(k,ispin,i_generator)) )
mask(k,ispin,d_hole1) = &
iand(generators_bitmask(k,ispin,d_hole1,i_bitmask_gen), &
psi_generators(k,ispin,i_generator) )
mask(k,ispin,d_part1) = &
iand(generators_bitmask(k,ispin,d_part1,i_bitmask_gen), &
not(psi_generators(k,ispin,i_generator)) )
mask(k,ispin,d_hole2) = &
iand(generators_bitmask(k,ispin,d_hole2,i_bitmask_gen), &
psi_generators(k,ispin,i_generator) )
mask(k,ispin,d_part2) = &
iand(generators_bitmask(k,ispin,d_part2,i_bitmask_gen), &
not (psi_generators(k,ispin,i_generator)) )
enddo
enddo
call $subroutine_diexc(psi_generators(1,1,i_generator), &
generators_bitmask(1,1,d_hole1,i_bitmask_gen), &
generators_bitmask(1,1,d_part1,i_bitmask_gen), &
generators_bitmask(1,1,d_hole2,i_bitmask_gen), &
generators_bitmask(1,1,d_part2,i_bitmask_gen), &
mask(1,1,d_hole1), mask(1,1,d_part1), &
mask(1,1,d_hole2), mask(1,1,d_part2), &
i_generator $params_post)
call $subroutine_monoexc(psi_generators(1,1,i_generator), &
generators_bitmask(1,1,s_hole ,i_bitmask_gen), &
generators_bitmask(1,1,s_part ,i_bitmask_gen), &
mask(1,1,s_hole ), mask(1,1,s_part ), &
i_generator $params_post)
!$ call omp_set_lock(lck)
call wall_time(wall_2)
@ -388,23 +406,47 @@ subroutine $subroutine($params_main)
endif
!$ call omp_unset_lock(lck)
enddo
!$OMP END DO NOWAIT
!$OMP END DO
deallocate( mask )
!$OMP END PARALLEL
!$ call omp_destroy_lock(lck)
allocate( mask(N_int,2,6) )
do i_generator=nmax+1,N_det_generators
if (abort_here) then
exit
endif
$skip
! Create bit masks for holes and particles
do ispin=1,2
do k=1,N_int
mask(k,ispin,s_hole) = &
iand(generators_bitmask(k,ispin,s_hole,i_bitmask_gen), &
psi_generators(k,ispin,i_generator) )
mask(k,ispin,s_part) = &
iand(generators_bitmask(k,ispin,s_part,i_bitmask_gen), &
not(psi_generators(k,ispin,i_generator)) )
mask(k,ispin,d_hole1) = &
iand(generators_bitmask(k,ispin,d_hole1,i_bitmask_gen), &
psi_generators(k,ispin,i_generator) )
mask(k,ispin,d_part1) = &
iand(generators_bitmask(k,ispin,d_part1,i_bitmask_gen), &
not(psi_generators(k,ispin,i_generator)) )
mask(k,ispin,d_hole2) = &
iand(generators_bitmask(k,ispin,d_hole2,i_bitmask_gen), &
psi_generators(k,ispin,i_generator) )
mask(k,ispin,d_part2) = &
iand(generators_bitmask(k,ispin,d_part2,i_bitmask_gen), &
not(psi_generators(k,ispin,i_generator)) )
enddo
enddo
call $subroutine_diexc(psi_generators(1,1,i_generator), &
generators_bitmask(1,1,d_hole1,i_bitmask_gen), &
generators_bitmask(1,1,d_part1,i_bitmask_gen), &
generators_bitmask(1,1,d_hole2,i_bitmask_gen), &
generators_bitmask(1,1,d_part2,i_bitmask_gen), &
mask(1,1,d_hole1), mask(1,1,d_part1), &
mask(1,1,d_hole2), mask(1,1,d_part2), &
i_generator $params_post)
call $subroutine_monoexc(psi_generators(1,1,i_generator), &
generators_bitmask(1,1,s_hole ,i_bitmask_gen), &
generators_bitmask(1,1,s_part ,i_bitmask_gen), &
mask(1,1,s_hole ), mask(1,1,s_part ), &
i_generator $params_post)
call wall_time(wall_2)
$printout_always
@ -417,6 +459,7 @@ subroutine $subroutine($params_main)
$copy_buffer
$generate_psi_guess
abort_here = abort_all
deallocate( mask )
end

70
src/Dets/connected_to_ref.irp.f
View File

@ -11,8 +11,6 @@ logical function is_in_wavefunction(key,Nint,Ndet)
is_in_wavefunction = .False.
ibegin = 1
iend = N_det+1
ASSERT (N_past > 0)
ASSERT (N_det >= N_past)
det_ref = det_search_key(key,Nint)
det_search = det_search_key(psi_det_sorted_bit(1,1,1),Nint)
@ -32,10 +30,6 @@ logical function is_in_wavefunction(key,Nint,Ndet)
i = ibegin + istep
end do
! if (det_search /= det_ref) then
! return
! endif
do while (det_search_key(psi_det_sorted_bit(1,1,i),Nint) == det_ref)
i = i-1
if (i == 0) then
@ -43,6 +37,10 @@ logical function is_in_wavefunction(key,Nint,Ndet)
endif
enddo
i += 1
if (i > N_det) then
return
endif
do while (det_search_key(psi_det_sorted_bit(1,1,i),Nint) == det_ref)
if ( (key(1,1) /= psi_det_sorted_bit(1,1,i)).or. &
(key(1,2) /= psi_det_sorted_bit(1,2,i)) ) then
@ -58,16 +56,40 @@ logical function is_in_wavefunction(key,Nint,Ndet)
endif
enddo
if (is_in_wavefunction) then
return
exit
endif
endif
i += 1
if (i > N_det) then
exit
return
! exit
endif
enddo
! DEBUG is_in_wf
! if (is_in_wavefunction) then
! degree = 1
! do i=1,N_det
! integer :: degree
! call get_excitation_degree(key,psi_det(1,1,i),degree,N_int)
! if (degree == 0) then
! exit
! endif
! enddo
! if (degree /=0) then
! stop 'pouet 1'
! endif
! else
! do i=1,N_det
! call get_excitation_degree(key,psi_det(1,1,i),degree,N_int)
! if (degree == 0) then
! stop 'pouet 2'
! endif
! enddo
! endif
! END DEBUG is_in_wf
end
integer function connected_to_ref(key,keys,Nint,N_past_in,Ndet)
@ -94,14 +116,10 @@ integer function connected_to_ref(key,keys,Nint,N_past_in,Ndet)
N_past = max(1,N_past_in)
if (Nint == 1) then
do i=N_past-1,1,-1
do i=1,N_past-1
degree_x2 = popcnt(xor( key(1,1), keys(1,1,i))) + &
popcnt(xor( key(1,2), keys(1,2,i)))
if(degree_x2 == 0)then
connected_to_ref = -i
return
endif
if (degree_x2 > 5) then
if (degree_x2 > 4) then
cycle
else
connected_to_ref = i
@ -114,16 +132,12 @@ integer function connected_to_ref(key,keys,Nint,N_past_in,Ndet)
else if (Nint==2) then
do i=N_past-1,1,-1
do i=1,N_past-1
degree_x2 = popcnt(xor( key(1,1), keys(1,1,i))) + &
popcnt(xor( key(1,2), keys(1,2,i))) + &
popcnt(xor( key(2,1), keys(2,1,i))) + &
popcnt(xor( key(2,2), keys(2,2,i)))
if(degree_x2 == 0)then
connected_to_ref = -i
return
endif
if (degree_x2 > 5) then
if (degree_x2 > 4) then
cycle
else
connected_to_ref = i
@ -135,18 +149,14 @@ integer function connected_to_ref(key,keys,Nint,N_past_in,Ndet)
else if (Nint==3) then
do i=N_past-1,1,-1
do i=1,N_past-1
degree_x2 = popcnt(xor( key(1,1), keys(1,1,i))) + &
popcnt(xor( key(1,2), keys(1,2,i))) + &
popcnt(xor( key(2,1), keys(2,1,i))) + &
popcnt(xor( key(2,2), keys(2,2,i))) + &
popcnt(xor( key(3,1), keys(3,1,i))) + &
popcnt(xor( key(3,2), keys(3,2,i)))
if(degree_x2 == 0)then
connected_to_ref = -i
return
endif
if (degree_x2 > 5) then
if (degree_x2 > 4) then
cycle
else
connected_to_ref = i
@ -158,7 +168,7 @@ integer function connected_to_ref(key,keys,Nint,N_past_in,Ndet)
else
do i=N_past-1,1,-1
do i=1,N_past-1
degree_x2 = popcnt(xor( key(1,1), keys(1,1,i))) + &
popcnt(xor( key(1,2), keys(1,2,i)))
!DEC$ LOOP COUNT MIN(3)
@ -166,11 +176,7 @@ integer function connected_to_ref(key,keys,Nint,N_past_in,Ndet)
degree_x2 = degree_x2 + popcnt(xor( key(l,1), keys(l,1,i))) +&
popcnt(xor( key(l,2), keys(l,2,i)))
enddo
if(degree_x2 == 0)then
connected_to_ref = -i
return
endif
if (degree_x2 > 5) then
if (degree_x2 > 4) then
cycle
else
connected_to_ref = i

4
src/Full_CI/H_apply.irp.f
View File

@ -6,5 +6,9 @@ s = H_apply("FCI",openmp=True)
s.set_selection_pt2("epstein_nesbet_2x2")
print s
s = H_apply("FCI_PT2",openmp=True)
s.set_perturbation("epstein_nesbet_2x2")
print s
END_SHELL

4
src/Full_CI/full_ci.irp.f
View File

@ -5,13 +5,13 @@ program cisd
double precision, allocatable :: pt2(:), norm_pert(:), H_pert_diag(:)
integer :: N_st, degree
character*(64) :: perturbation
N_st = N_states
allocate (pt2(N_st), norm_pert(N_st),H_pert_diag(N_st))
character*(64) :: perturbation
pt2 = 1.d0
diag_algorithm = "Lapack"
do while (maxval(abs(pt2(1:N_st))) > 1.d-2)
do while (maxval(abs(pt2(1:N_st))) > 1.d-3)
call H_apply_FCI(pt2, norm_pert, H_pert_diag, N_st)
call diagonalize_CI
print *, 'N_det = ', N_det

11
src/Generators_full/generators.irp.f
View File

@ -33,8 +33,8 @@ BEGIN_PROVIDER [ integer, N_det_generators ]
N_det_generators = N_det
do i=1,N_det
norm = norm + psi_average_norm_contrib_sorted(i)
if (norm > threshold_generators) then
N_det_generators = i-1
if (norm >= threshold_generators) then
N_det_generators = i
exit
endif
enddo
@ -52,4 +52,11 @@ BEGIN_PROVIDER [ integer(bit_kind), psi_generators, (N_int,2,psi_det_size) ]
END_PROVIDER
BEGIN_PROVIDER [ double precision, select_max, (3000) ]
implicit none
BEGIN_DOC
! Memo to skip useless selectors
END_DOC
select_max = huge(1.d0)
END_PROVIDER

22
src/Perturbation/epstein_nesbet.irp.f
View File

@ -66,14 +66,24 @@ subroutine pt2_epstein_nesbet_2x2(det_pert,c_pert,e_2_pert,H_pert_diag,Nint,ndet
call i_H_psi(det_pert,psi_selectors,psi_selectors_coef,Nint,N_det_selectors,psi_selectors_size,N_st,i_H_psi_array)
h = diag_H_mat_elem(det_pert,Nint)
do i =1,N_st
delta_e = h - CI_electronic_energy(i)
e_2_pert(i) = 0.5d0 * (delta_e - dsqrt(delta_e * delta_e + 4.d0 * i_H_psi_array(i) * i_H_psi_array(i)))
if (dabs(i_H_psi_array(i)) > 1.d-6) then
c_pert(i) = e_2_pert(i)/i_H_psi_array(i)
if (i_H_psi_array(i) /= 0.d0) then
delta_e = h - CI_electronic_energy(i)
if (delta_e > 0.d0) then
e_2_pert(i) = 0.5d0 * (delta_e - dsqrt(delta_e * delta_e + 4.d0 * i_H_psi_array(i) * i_H_psi_array(i)))
else
e_2_pert(i) = 0.5d0 * (delta_e + dsqrt(delta_e * delta_e + 4.d0 * i_H_psi_array(i) * i_H_psi_array(i)))
endif
if (dabs(i_H_psi_array(i)) > 1.d-6) then
c_pert(i) = e_2_pert(i)/i_H_psi_array(i)
else
c_pert(i) = 0.d0
endif
H_pert_diag(i) = h*c_pert(i)*c_pert(i)
else
c_pert(i) = -1.d0
e_2_pert(i) = 0.d0
c_pert(i) = 0.d0
H_pert_diag(i) = 0.d0
endif
H_pert_diag(i) = h*c_pert(i)*c_pert(i)
enddo
end

9
src/Perturbation/selection.irp.f
View File

@ -1,4 +1,5 @@
subroutine fill_H_apply_buffer_selection(n_selected,det_buffer,e_2_pert_buffer,coef_pert_buffer,N_st,Nint,iproc)
subroutine fill_H_apply_buffer_selection(n_selected,det_buffer,e_2_pert_buffer,coef_pert_buffer, &
N_st,Nint,iproc,select_max_out)
use bitmasks
implicit none
BEGIN_DOC
@ -9,6 +10,7 @@ subroutine fill_H_apply_buffer_selection(n_selected,det_buffer,e_2_pert_buffer,c
integer(bit_kind), intent(in) :: det_buffer(Nint,2,n_selected)
double precision, intent(in) :: e_2_pert_buffer(N_st,n_selected)
double precision, intent(in) :: coef_pert_buffer(N_st,n_selected)
double precision, intent(inout):: select_max_out
integer :: i,j,k,l
integer :: new_size
double precision :: s, smin, smax
@ -35,6 +37,7 @@ subroutine fill_H_apply_buffer_selection(n_selected,det_buffer,e_2_pert_buffer,c
do j=1,N_st
s = -e_2_pert_buffer(j,i)
is_selected = s > selection_criterion*selection_criterion_factor .or. is_selected
select_max_out = max(select_max_out,s)
enddo
@ -72,7 +75,7 @@ end
BEGIN_DOC
! Threshold to select determinants. Set by selection routines.
END_DOC
selection_criterion = 10.d0
selection_criterion = .1d0
selection_criterion_factor = 0.01d0
selection_criterion_min = selection_criterion
@ -132,5 +135,3 @@ subroutine remove_small_contributions
end

6
src/Selectors_full/e_corr_selectors.irp.f
View File

@ -51,7 +51,11 @@ END_PROVIDER
E_corr_per_selectors(i) = -1000.d0
endif
enddo
inv_selectors_coef_hf = 1.d0/coef_hf_selector
if (dabs(coef_hf_selector) > 1.d-8) then
inv_selectors_coef_hf = 1.d0/coef_hf_selector
else
inv_selectors_coef_hf = 0.d0
endif
do i = 1,n_double_selectors
E_corr_per_selectors(double_index_selectors(i)) *=inv_selectors_coef_hf
enddo

8
src/SingleRefMethod/generators.irp.f
View File

@ -40,4 +40,10 @@ BEGIN_PROVIDER [ integer(bit_kind), psi_generators, (N_int,2,psi_det_size) ]
END_PROVIDER
BEGIN_PROVIDER [ double precision, select_max, (1) ]
implicit none
BEGIN_DOC
! Memo to skip useless selectors
END_DOC
select_max(1) = huge(1.d0)
END_PROVIDER