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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-10-12 02:41:30 +02:00
qp2/src/psiref_utils/psi_ref_utils.irp.f
2019-01-25 11:39:31 +01:00

342 lines
9.1 KiB
Fortran

use bitmasks
BEGIN_PROVIDER [ integer(bit_kind), psi_ref_sorted_bit, (N_int,2,psi_det_size) ]
&BEGIN_PROVIDER [ double precision, psi_ref_coef_sorted_bit, (psi_det_size,N_states) ]
implicit none
BEGIN_DOC
! Reference determinants sorted to accelerate the search of a random determinant in the wave
! function.
END_DOC
call sort_dets_by_det_search_key(N_det_ref, psi_ref, psi_ref_coef, &
psi_ref_sorted_bit, psi_ref_coef_sorted_bit, N_states)
END_PROVIDER
BEGIN_PROVIDER [ double precision, psi_ref_coef_transp, (n_states,psi_det_size) ]
implicit none
BEGIN_DOC
! Transposed psi_ref_coef
END_DOC
integer :: i,j
do j=1,N_det_ref
do i=1, n_states
psi_ref_coef_transp(i,j) = psi_ref_coef(j,i)
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [ double precision, psi_ref_coef_normalized, (psi_det_size,n_states) ]
implicit none
BEGIN_DOC
! Normalized coefficients of the reference
END_DOC
integer :: i,j,k
do k=1,N_states
do j=1,N_det_ref
psi_ref_coef_normalized(j,k) = psi_ref_coef(j,k)
enddo
call normalize(psi_ref_coef_normalized(1,k), N_det_ref)
enddo
END_PROVIDER
BEGIN_PROVIDER [ double precision, psi_non_ref_coef_transp, (n_states,psi_det_size) ]
implicit none
BEGIN_DOC
! Transposed psi_non_ref_coef
END_DOC
integer :: i,j
do j=1,N_det_non_ref
do i=1, n_states
psi_non_ref_coef_transp(i,j) = psi_non_ref_coef(j,i)
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [ integer(bit_kind), psi_non_ref, (N_int,2,psi_det_size) ]
&BEGIN_PROVIDER [ double precision, psi_non_ref_coef, (psi_det_size,n_states) ]
&BEGIN_PROVIDER [ integer, idx_non_ref, (psi_det_size) ]
&BEGIN_PROVIDER [ integer, idx_non_ref_rev, (psi_det_size) ]
&BEGIN_PROVIDER [ integer, N_det_non_ref ]
implicit none
BEGIN_DOC
! Set of determinants which are not part of the reference, defined from the application
! of the reference bitmask on the determinants.
! idx_non_ref gives the indice of the determinant in psi_det.
! idx_non_ref_rev gives the reverse.
END_DOC
integer :: i_non_ref,j,k
integer :: degree
logical :: in_ref
i_non_ref =0
idx_non_ref_rev = 0
do k=1,N_det
in_ref = .False.
do j=1,N_det_ref
call get_excitation_degree(psi_ref(1,1,j), psi_det(1,1,k), degree, N_int)
if (degree == 0) then
in_ref = .True.
exit
endif
enddo
if (.not.in_ref) then
double precision :: hij
i_non_ref += 1
do j=1,N_int
psi_non_ref(j,1,i_non_ref) = psi_det(j,1,k)
psi_non_ref(j,2,i_non_ref) = psi_det(j,2,k)
enddo
do j=1,N_states
psi_non_ref_coef(i_non_ref,j) = psi_coef(k,j)
enddo
idx_non_ref(i_non_ref) = k
idx_non_ref_rev(k) = i_non_ref
endif
enddo
N_det_non_ref = i_non_ref
if (N_det_non_ref < 1) then
print *, 'Warning : All determinants are in the reference'
endif
END_PROVIDER
BEGIN_PROVIDER [ integer(bit_kind), psi_non_ref_restart, (N_int,2,psi_det_size) ]
&BEGIN_PROVIDER [ double precision, psi_non_ref_coef_restart, (psi_det_size,n_states) ]
implicit none
BEGIN_DOC
! Set of determinants which are not part of the reference, defined from the application
! of the reference bitmask on the determinants.
! idx_non_ref gives the indice of the determinant in psi_det.
! But this is with respect to the restart wave function.
END_DOC
integer :: i_non_ref,j,k
integer :: degree
logical :: in_ref
integer, save :: ifirst = 0
if(ifirst==0)then
ifirst = 1
i_non_ref =0
do k=1,N_det
in_ref = .False.
do j=1,N_det_ref
call get_excitation_degree(psi_ref(1,1,j), psi_det(1,1,k), degree, N_int)
if (degree == 0) then
in_ref = .True.
exit
endif
enddo
if (.not.in_ref) then
double precision :: hij
i_non_ref += 1
do j=1,N_int
psi_non_ref_restart(j,1,i_non_ref) = psi_det(j,1,k)
psi_non_ref_restart(j,2,i_non_ref) = psi_det(j,2,k)
enddo
do j=1,N_states
psi_non_ref_coef_restart(i_non_ref,j) = psi_coef(k,j)
enddo
endif
enddo
endif
END_PROVIDER
BEGIN_PROVIDER [ integer(bit_kind), psi_non_ref_sorted_bit, (N_int,2,psi_det_size) ]
&BEGIN_PROVIDER [ double precision, psi_non_ref_coef_sorted_bit, (psi_det_size,N_states) ]
implicit none
BEGIN_DOC
! Reference determinants sorted to accelerate the search of a random determinant in the wave
! function.
END_DOC
call sort_dets_by_det_search_key(N_det_ref, psi_non_ref, psi_non_ref_coef, size(psi_non_ref_coef,1), &
psi_non_ref_sorted_bit, psi_non_ref_coef_sorted_bit, N_states)
END_PROVIDER
BEGIN_PROVIDER [double precision, H_matrix_ref, (N_det_ref,N_det_ref)]
implicit none
integer :: i,j
double precision :: hij
do i = 1, N_det_ref
do j = 1, N_det_ref
call i_H_j(psi_ref(1,1,i),psi_ref(1,1,j),N_int,hij)
H_matrix_ref(i,j) = hij
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [double precision, psi_ref_coef_diagonalized, (N_det_ref,N_states)]
&BEGIN_PROVIDER [double precision, psi_ref_energy_diagonalized, (N_states)]
implicit none
integer :: i,j
double precision, allocatable :: eigenvectors(:,:), eigenvalues(:)
allocate (eigenvectors(size(H_matrix_ref,1),N_det_ref))
allocate (eigenvalues(N_det_ref))
call lapack_diag(eigenvalues,eigenvectors, &
H_matrix_ref,size(H_matrix_ref,1),N_det_ref)
do i = 1, N_states
psi_ref_energy_diagonalized(i) = eigenvalues(i)
do j = 1, N_det_ref
psi_ref_coef_diagonalized(j,i) = eigenvectors(j,i)
enddo
enddo
deallocate (eigenvectors)
deallocate (eigenvalues)
END_PROVIDER
BEGIN_PROVIDER [double precision, psi_ref_energy, (N_states)]
implicit none
integer :: i,j,k
double precision :: hij,norm,u_dot_v
psi_ref_energy = 0.d0
do k = 1, N_states
norm = 0.d0
do i = 1, N_det_ref
norm += psi_ref_coef(i,k) * psi_ref_coef(i,k)
do j = 1, N_det_ref
psi_ref_energy(k) += psi_ref_coef(i,k) * psi_ref_coef(j,k) * H_matrix_ref(i,j)
enddo
enddo
psi_ref_energy(k) = psi_ref_energy(k) /norm
enddo
END_PROVIDER
logical function is_in_psi_ref(key,Nint)
use bitmasks
implicit none
BEGIN_DOC
! True if the determinant ``det`` is in the wave function
END_DOC
integer, intent(in) :: Nint
integer(bit_kind), intent(in) :: key(Nint,2)
integer, external :: get_index_in_psi_ref_sorted_bit
!DIR$ FORCEINLINE
is_in_psi_ref = get_index_in_psi_ref_sorted_bit(key,Nint) > 0
end
integer function get_index_in_psi_ref_sorted_bit(key,Nint)
use bitmasks
BEGIN_DOC
! Returns the index of the determinant in the ``psi_ref_sorted_bit`` array
END_DOC
implicit none
integer, intent(in) :: Nint
integer(bit_kind), intent(in) :: key(Nint,2)
integer :: i, ibegin, iend, istep, l
integer*8 :: det_ref, det_search
integer*8, external :: det_search_key
logical :: in_wavefunction
in_wavefunction = .False.
get_index_in_psi_ref_sorted_bit = 0
ibegin = 1
iend = N_det+1
!DIR$ FORCEINLINE
det_ref = det_search_key(key,Nint)
!DIR$ FORCEINLINE
det_search = det_search_key(psi_ref_sorted_bit(1,1,1),Nint)
istep = shiftr(iend-ibegin,1)
i=ibegin+istep
do while (istep > 0)
!DIR$ FORCEINLINE
det_search = det_search_key(psi_ref_sorted_bit(1,1,i),Nint)
if ( det_search > det_ref ) then
iend = i
else if ( det_search == det_ref ) then
exit
else
ibegin = i
endif
istep = shiftr(iend-ibegin,1)
i = ibegin + istep
end do
!DIR$ FORCEINLINE
do while (det_search_key(psi_ref_sorted_bit(1,1,i),Nint) == det_ref)
i = i-1
if (i == 0) then
exit
endif
enddo
i += 1
if (i > N_det) then
return
endif
!DIR$ FORCEINLINE
do while (det_search_key(psi_ref_sorted_bit(1,1,i),Nint) == det_ref)
if ( (key(1,1) /= psi_ref_sorted_bit(1,1,i)).or. &
(key(1,2) /= psi_ref_sorted_bit(1,2,i)) ) then
continue
else
in_wavefunction = .True.
!DIR$ IVDEP
!DIR$ LOOP COUNT MIN(3)
do l=2,Nint
if ( (key(l,1) /= psi_ref_sorted_bit(l,1,i)).or. &
(key(l,2) /= psi_ref_sorted_bit(l,2,i)) ) then
in_wavefunction = .False.
endif
enddo
if (in_wavefunction) then
get_index_in_psi_ref_sorted_bit = i
! exit
return
endif
endif
i += 1
if (i > N_det) then
! exit
return
endif
enddo
end
BEGIN_PROVIDER [double precision, ref_hamiltonian_matrix, (n_det_ref,n_det_ref)]
BEGIN_DOC
! H matrix in the Reference space
END_DOC
implicit none
integer :: i,j
double precision :: hij
do i = 1, N_det_ref
do j = 1, N_det_ref
call i_H_j(psi_ref(1,1,i),psi_ref(1,1,j),N_int,hij)
ref_hamiltonian_matrix(i,j) = hij
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [ integer, idx_non_ref_from_sorted, (N_det) ]
implicit none
integer :: i,inpsisor
idx_non_ref_from_sorted = 0
do i=1,N_det
inpsisor = psi_det_sorted_order(i)
if(inpsisor <= 0) stop "idx_non_ref_from_sorted"
idx_non_ref_from_sorted(inpsisor) = idx_non_ref_rev(i)
end do
END_PROVIDER