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quantum_package/src/Dets/spindeterminants.irp.f

616 lines
17 KiB
Fortran
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!==============================================================================!
! !
! Independent alpha/beta parts !
! !
!==============================================================================!
use bitmasks
integer*8 function spin_det_search_key(det,Nint)
use bitmasks
implicit none
BEGIN_DOC
! Return an integer*8 corresponding to a determinant index for searching
END_DOC
integer, intent(in) :: Nint
integer(bit_kind), intent(in) :: det(Nint)
integer :: i
spin_det_search_key = det(1)
do i=2,Nint
spin_det_search_key = ieor(spin_det_search_key,det(i))
enddo
end
BEGIN_PROVIDER [ integer(bit_kind), psi_det_alpha, (N_int,psi_det_size) ]
implicit none
BEGIN_DOC
! List of alpha determinants of psi_det
END_DOC
integer :: i,k
do i=1,N_det
do k=1,N_int
psi_det_alpha(k,i) = psi_det(k,1,i)
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [ integer(bit_kind), psi_det_beta, (N_int,psi_det_size) ]
implicit none
BEGIN_DOC
! List of beta determinants of psi_det
END_DOC
integer :: i,k
do i=1,N_det
do k=1,N_int
psi_det_beta(k,i) = psi_det(k,2,i)
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [ integer(bit_kind), psi_det_alpha_unique, (N_int,psi_det_size) ]
&BEGIN_PROVIDER [ integer, N_det_alpha_unique ]
implicit none
BEGIN_DOC
! Unique alpha determinants
END_DOC
integer :: i,k
integer, allocatable :: iorder(:)
integer*8, allocatable :: bit_tmp(:)
integer*8 :: last_key
integer*8, external :: spin_det_search_key
allocate ( iorder(N_det), bit_tmp(N_det))
do i=1,N_det
iorder(i) = i
bit_tmp(i) = spin_det_search_key(psi_det_alpha(1,i),N_int)
enddo
call i8sort(bit_tmp,iorder,N_det)
N_det_alpha_unique = 0
last_key = 0_8
do i=1,N_det
if (bit_tmp(i) /= last_key) then
last_key = bit_tmp(i)
N_det_alpha_unique += 1
do k=1,N_int
psi_det_alpha_unique(k,N_det_alpha_unique) = psi_det_alpha(k,iorder(i))
enddo
endif
enddo
deallocate (iorder, bit_tmp)
END_PROVIDER
BEGIN_PROVIDER [ integer(bit_kind), psi_det_beta_unique, (N_int,psi_det_size) ]
&BEGIN_PROVIDER [ integer, N_det_beta_unique ]
implicit none
BEGIN_DOC
! Unique beta determinants
END_DOC
integer :: i,k
integer, allocatable :: iorder(:)
integer*8, allocatable :: bit_tmp(:)
integer*8 :: last_key
integer*8, external :: spin_det_search_key
allocate ( iorder(N_det), bit_tmp(N_det))
do i=1,N_det
iorder(i) = i
bit_tmp(i) = spin_det_search_key(psi_det_beta(1,i),N_int)
enddo
call i8sort(bit_tmp,iorder,N_det)
N_det_beta_unique = 0
last_key = 0_8
do i=1,N_det
if (bit_tmp(i) /= last_key) then
last_key = bit_tmp(i)
N_det_beta_unique += 1
do k=1,N_int
psi_det_beta_unique(k,N_det_beta_unique) = psi_det_beta(k,iorder(i))
enddo
endif
enddo
deallocate (iorder, bit_tmp)
END_PROVIDER
integer function get_index_in_psi_det_alpha_unique(key,Nint)
use bitmasks
BEGIN_DOC
! Returns the index of the determinant in the ``psi_det_alpha_unique`` array
END_DOC
implicit none
integer, intent(in) :: Nint
integer(bit_kind), intent(in) :: key(Nint)
integer :: i, ibegin, iend, istep, l
integer*8 :: det_ref, det_search
integer*8, external :: spin_det_search_key
logical :: is_in_wavefunction
is_in_wavefunction = .False.
get_index_in_psi_det_alpha_unique = 0
ibegin = 1
iend = N_det_alpha_unique + 1
!DIR$ FORCEINLINE
det_ref = spin_det_search_key(key,Nint)
!DIR$ FORCEINLINE
det_search = spin_det_search_key(psi_det_alpha_unique(1,1),Nint)
istep = ishft(iend-ibegin,-1)
i=ibegin+istep
do while (istep > 0)
!DIR$ FORCEINLINE
det_search = spin_det_search_key(psi_det_alpha_unique(1,i),Nint)
if ( det_search > det_ref ) then
iend = i
else if ( det_search == det_ref ) then
exit
else
ibegin = i
endif
istep = ishft(iend-ibegin,-1)
i = ibegin + istep
end do
!DIR$ FORCEINLINE
do while (spin_det_search_key(psi_det_alpha_unique(1,i),Nint) == det_ref)
i = i-1
if (i == 0) then
exit
endif
enddo
i += 1
if (i > N_det_alpha_unique) then
return
endif
!DIR$ FORCEINLINE
do while (spin_det_search_key(psi_det_alpha_unique(1,i),Nint) == det_ref)
if (key(1) /= psi_det_alpha_unique(1,i)) then
continue
else
is_in_wavefunction = .True.
!DIR$ IVDEP
!DIR$ LOOP COUNT MIN(3)
do l=2,Nint
if (key(l) /= psi_det_alpha_unique(l,i)) then
is_in_wavefunction = .False.
endif
enddo
if (is_in_wavefunction) then
get_index_in_psi_det_alpha_unique = i
return
endif
endif
i += 1
if (i > N_det_alpha_unique) then
return
endif
enddo
end
integer function get_index_in_psi_det_beta_unique(key,Nint)
use bitmasks
BEGIN_DOC
! Returns the index of the determinant in the ``psi_det_beta_unique`` array
END_DOC
implicit none
integer, intent(in) :: Nint
integer(bit_kind), intent(in) :: key(Nint)
integer :: i, ibegin, iend, istep, l
integer*8 :: det_ref, det_search
integer*8, external :: spin_det_search_key
logical :: is_in_wavefunction
is_in_wavefunction = .False.
get_index_in_psi_det_beta_unique = 0
ibegin = 1
iend = N_det_beta_unique + 1
!DIR$ FORCEINLINE
det_ref = spin_det_search_key(key,Nint)
!DIR$ FORCEINLINE
det_search = spin_det_search_key(psi_det_beta_unique(1,1),Nint)
istep = ishft(iend-ibegin,-1)
i=ibegin+istep
do while (istep > 0)
!DIR$ FORCEINLINE
det_search = spin_det_search_key(psi_det_beta_unique(1,i),Nint)
if ( det_search > det_ref ) then
iend = i
else if ( det_search == det_ref ) then
exit
else
ibegin = i
endif
istep = ishft(iend-ibegin,-1)
i = ibegin + istep
end do
!DIR$ FORCEINLINE
do while (spin_det_search_key(psi_det_beta_unique(1,i),Nint) == det_ref)
i = i-1
if (i == 0) then
exit
endif
enddo
i += 1
if (i > N_det_beta_unique) then
return
endif
!DIR$ FORCEINLINE
do while (spin_det_search_key(psi_det_beta_unique(1,i),Nint) == det_ref)
if (key(1) /= psi_det_beta_unique(1,i)) then
continue
else
is_in_wavefunction = .True.
!DIR$ IVDEP
!DIR$ LOOP COUNT MIN(3)
do l=2,Nint
if (key(l) /= psi_det_beta_unique(l,i)) then
is_in_wavefunction = .False.
endif
enddo
if (is_in_wavefunction) then
get_index_in_psi_det_beta_unique = i
return
endif
endif
i += 1
if (i > N_det_beta_unique) then
return
endif
enddo
end
subroutine write_spindeterminants
use bitmasks
implicit none
integer*8, allocatable :: tmpdet(:,:)
integer :: N_int2
integer :: i,j,k
integer*8 :: det_8(100)
integer(bit_kind) :: det_bk((100*8)/bit_kind)
equivalence (det_8, det_bk)
N_int2 = (N_int*bit_kind)/8
call ezfio_set_spindeterminants_n_det_alpha(N_det_alpha_unique)
call ezfio_set_spindeterminants_n_det_beta(N_det_beta_unique)
call ezfio_set_spindeterminants_n_det(N_det)
call ezfio_set_spindeterminants_n_int(N_int)
call ezfio_set_spindeterminants_bit_kind(bit_kind)
call ezfio_set_spindeterminants_n_states(N_states)
allocate(tmpdet(N_int2,N_det_alpha_unique))
do i=1,N_det_alpha_unique
do k=1,N_int
det_bk(k) = psi_det_alpha_unique(k,i)
enddo
do k=1,N_int2
tmpdet(k,i) = det_8(k)
enddo
enddo
call ezfio_set_spindeterminants_psi_det_alpha(psi_det_alpha_unique)
deallocate(tmpdet)
allocate(tmpdet(N_int2,N_det_beta_unique))
do i=1,N_det_beta_unique
do k=1,N_int
det_bk(k) = psi_det_beta_unique(k,i)
enddo
do k=1,N_int2
tmpdet(k,i) = det_8(k)
enddo
enddo
call ezfio_set_spindeterminants_psi_det_beta(psi_det_beta_unique)
deallocate(tmpdet)
call ezfio_set_spindeterminants_psi_coef_matrix_values(psi_svd_matrix_values)
call ezfio_set_spindeterminants_psi_coef_matrix_rows(psi_svd_matrix_rows)
call ezfio_set_spindeterminants_psi_coef_matrix_columns(psi_svd_matrix_columns)
integer :: n_svd_coefs
double precision :: norm, f
f = 1.d0/dble(N_states)
norm = 1.d0
do n_svd_coefs=1,N_det_alpha_unique
do k=1,N_states
norm -= psi_svd_coefs(n_svd_coefs,k)*psi_svd_coefs(n_svd_coefs,k)
enddo
if (norm < 1.d-4) then
exit
endif
enddo
n_svd_coefs -= 1
call ezfio_set_spindeterminants_n_svd_coefs(n_svd_coefs)
double precision, allocatable :: dtmp(:,:,:)
allocate(dtmp(N_det_alpha_unique,n_svd_coefs,N_states))
do k=1,N_states
do j=1,n_svd_coefs
do i=1,N_det_alpha_unique
dtmp(i,j,k) = psi_svd_alpha(i,j,k)
enddo
enddo
enddo
call ezfio_set_spindeterminants_psi_svd_alpha(dtmp)
deallocate(dtmp)
allocate(dtmp(N_det_beta_unique,n_svd_coefs,N_states))
do k=1,N_states
do j=1,n_svd_coefs
do i=1,N_det_beta_unique
dtmp(i,j,k) = psi_svd_beta(i,j,k)
enddo
enddo
enddo
call ezfio_set_spindeterminants_psi_svd_beta(dtmp)
deallocate(dtmp)
allocate(dtmp(n_svd_coefs,N_states,1))
do k=1,N_states
do j=1,n_svd_coefs
dtmp(j,k,1) = psi_svd_coefs(j,k)
enddo
enddo
call ezfio_set_spindeterminants_psi_svd_coefs(dtmp)
deallocate(dtmp)
end
!==============================================================================!
! !
! Alpha x Beta Matrix !
! !
!==============================================================================!
BEGIN_PROVIDER [ double precision, psi_svd_matrix_values, (N_det,N_states) ]
&BEGIN_PROVIDER [ integer, psi_svd_matrix_rows, (N_det) ]
&BEGIN_PROVIDER [ integer, psi_svd_matrix_columns, (N_det) ]
use bitmasks
implicit none
BEGIN_DOC
! Matrix of wf coefficients. Outer product of alpha and beta determinants
END_DOC
integer :: i,j,k, l
integer(bit_kind) :: tmp_det(N_int,2)
integer :: idx
integer, external :: get_index_in_psi_det_sorted_bit
logical, external :: is_in_wavefunction
PROVIDE psi_coef_sorted_bit
! l=0
! do j=1,N_det_beta_unique
! do k=1,N_int
! tmp_det(k,2) = psi_det_beta_unique(k,j)
! enddo
! do i=1,N_det_alpha_unique
! do k=1,N_int
! tmp_det(k,1) = psi_det_alpha_unique(k,i)
! enddo
! idx = get_index_in_psi_det_sorted_bit(tmp_det,N_int)
! if (idx > 0) then
! l += 1
! psi_svd_matrix_rows(l) = i
! psi_svd_matrix_columns(l) = j
! do k=1,N_states
! psi_svd_matrix_values(l,k) = psi_coef_sorted_bit(idx,k)
! enddo
! endif
! enddo
! enddo
! ASSERT (l == N_det)
integer, allocatable :: iorder(:), to_sort(:)
integer, external :: get_index_in_psi_det_alpha_unique
integer, external :: get_index_in_psi_det_beta_unique
allocate(iorder(N_det), to_sort(N_det))
do k=1,N_det
i = get_index_in_psi_det_alpha_unique(psi_det(1,1,k),N_int)
j = get_index_in_psi_det_beta_unique (psi_det(1,2,k),N_int)
do l=1,N_states
psi_svd_matrix_values(k,l) = psi_coef(k,l)
enddo
psi_svd_matrix_rows(k) = i
psi_svd_matrix_columns(k) = j
to_sort(k) = N_det_alpha_unique * (j-1) + i
iorder(k) = k
enddo
call isort(to_sort, iorder, N_det)
call iset_order(psi_svd_matrix_rows,iorder,N_det)
call iset_order(psi_svd_matrix_columns,iorder,N_det)
call dset_order(psi_svd_matrix_values,iorder,N_det)
deallocate(iorder,to_sort)
END_PROVIDER
BEGIN_PROVIDER [ double precision, psi_svd_matrix, (N_det_alpha_unique,N_det_beta_unique,N_states) ]
implicit none
BEGIN_DOC
! Matrix of wf coefficients. Outer product of alpha and beta determinants
END_DOC
integer :: i,j,k,istate
psi_svd_matrix = 0.d0
do k=1,N_det
i = psi_svd_matrix_rows(k)
j = psi_svd_matrix_columns(k)
do istate=1,N_states
psi_svd_matrix(i,j,istate) = psi_svd_matrix_values(k,istate)
enddo
enddo
END_PROVIDER
subroutine create_wf_of_psi_svd_matrix
use bitmasks
implicit none
BEGIN_DOC
! Matrix of wf coefficients. Outer product of alpha and beta determinants
END_DOC
integer :: i,j,k
integer(bit_kind) :: tmp_det(N_int,2)
integer :: idx
integer, external :: get_index_in_psi_det_sorted_bit
logical, external :: is_in_wavefunction
double precision :: norm(N_states)
call generate_all_alpha_beta_det_products
norm = 0.d0
do j=1,N_det_beta_unique
do k=1,N_int
tmp_det(k,2) = psi_det_beta_unique(k,j)
enddo
do i=1,N_det_alpha_unique
do k=1,N_int
tmp_det(k,1) = psi_det_alpha_unique(k,i)
enddo
idx = get_index_in_psi_det_sorted_bit(tmp_det,N_int)
if (idx > 0) then
do k=1,N_states
psi_coef_sorted_bit(idx,k) = psi_svd_matrix(i,j,k)
norm(k) += psi_svd_matrix(i,j,k)
enddo
endif
enddo
enddo
do k=1,N_states
norm(k) = 1.d0/dsqrt(norm(k))
do i=1,N_det
psi_coef_sorted_bit(i,k) = psi_coef_sorted_bit(i,k)*norm(k)
enddo
enddo
psi_det = psi_det_sorted_bit
psi_coef = psi_coef_sorted_bit
TOUCH psi_det psi_coef
psi_det = psi_det_sorted
psi_coef = psi_coef_sorted
norm(1) = 0.d0
do i=1,N_det
norm(1) += psi_average_norm_contrib_sorted(i)
if (norm(1) >= 0.999999d0) then
exit
endif
enddo
N_det = min(i,N_det)
SOFT_TOUCH psi_det psi_coef N_det
end
subroutine generate_all_alpha_beta_det_products
implicit none
BEGIN_DOC
! Create a wave function from all possible alpha x beta determinants
END_DOC
integer :: i,j,k,l
integer :: idx, iproc
integer, external :: get_index_in_psi_det_sorted_bit
integer(bit_kind), allocatable :: tmp_det(:,:,:)
logical, external :: is_in_wavefunction
integer, external :: omp_get_thread_num
!$OMP PARALLEL DEFAULT(NONE) SHARED(psi_coef_sorted_bit,N_det_beta_unique,&
!$OMP N_det_alpha_unique, N_int, psi_det_alpha_unique, psi_det_beta_unique,&
!$OMP N_det) &
!$OMP PRIVATE(i,j,k,l,tmp_det,idx,iproc)
!$ iproc = omp_get_thread_num()
allocate (tmp_det(N_int,2,N_det_alpha_unique))
!$OMP DO
do j=1,N_det_beta_unique
l = 1
do i=1,N_det_alpha_unique
do k=1,N_int
tmp_det(k,1,l) = psi_det_alpha_unique(k,i)
tmp_det(k,2,l) = psi_det_beta_unique (k,j)
enddo
if (.not.is_in_wavefunction(tmp_det(1,1,l),N_int,N_det)) then
l = l+1
endif
enddo
call fill_H_apply_buffer_no_selection(l-1, tmp_det, N_int, iproc)
enddo
!$OMP END DO NOWAIT
deallocate(tmp_det)
!$OMP END PARALLEL
deallocate (tmp_det)
call copy_H_apply_buffer_to_wf
SOFT_TOUCH psi_det psi_coef N_det
end
BEGIN_PROVIDER [ double precision, psi_svd_alpha, (N_det_alpha_unique,N_det_alpha_unique,N_states) ]
&BEGIN_PROVIDER [ double precision, psi_svd_beta , (N_det_beta_unique,N_det_beta_unique,N_states) ]
&BEGIN_PROVIDER [ double precision, psi_svd_coefs, (N_det_beta_unique,N_states) ]
implicit none
BEGIN_DOC
! SVD wave function
END_DOC
integer :: lwork, info, istate
double precision, allocatable :: work(:), tmp(:,:), copy(:,:)
allocate (work(1),tmp(N_det_beta_unique,N_det_beta_unique), &
copy(size(psi_svd_matrix,1),size(psi_svd_matrix,2)))
do istate = 1,N_states
copy(:,:) = psi_svd_matrix(:,:,istate)
lwork=-1
call dgesvd('A','A', N_det_alpha_unique, N_det_beta_unique, &
copy, size(copy,1), &
psi_svd_coefs(1,istate), psi_svd_alpha(1,1,istate), &
size(psi_svd_alpha,1), &
tmp, size(psi_svd_beta,2), &
work, lwork, info)
lwork = work(1)
deallocate(work)
allocate(work(lwork))
call dgesvd('A','A', N_det_alpha_unique, N_det_beta_unique, &
copy, size(copy,1), &
psi_svd_coefs(1,istate), psi_svd_alpha(1,1,istate), &
size(psi_svd_alpha,1), &
tmp, size(psi_svd_beta,2), &
work, lwork, info)
deallocate(work)
if (info /= 0) then
print *, irp_here//': error in det SVD'
stop 1
endif
integer :: i,j
do j=1,N_det_beta_unique
do i=1,N_det_beta_unique
psi_svd_beta(i,j,istate) = tmp(j,i)
enddo
enddo
deallocate(tmp,copy)
enddo
END_PROVIDER
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