mirror of
https://github.com/LCPQ/quantum_package
synced 2024-08-25 05:51:46 +02:00
Added S^2 to MRCC
This commit is contained in:
parent
8b530a6db6
commit
d89b82045c
@ -364,6 +364,38 @@ end
|
||||
|
||||
|
||||
|
||||
subroutine u0_H_u_0_mrcc(e_0,u_0,n,keys_tmp,Nint,istate)
|
||||
use bitmasks
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Computes e_0 = <u_0|H|u_0>/<u_0|u_0>
|
||||
!
|
||||
! n : number of determinants
|
||||
!
|
||||
END_DOC
|
||||
integer, intent(in) :: n,Nint
|
||||
double precision, intent(out) :: e_0
|
||||
double precision, intent(in) :: u_0(n)
|
||||
integer(bit_kind),intent(in) :: keys_tmp(Nint,2,n)
|
||||
integer,intent(in) :: istate
|
||||
|
||||
double precision :: H_jj(n)
|
||||
double precision :: v_0(n)
|
||||
double precision :: u_dot_u,u_dot_v,diag_H_mat_elem
|
||||
integer :: i,j
|
||||
do i = 1, n
|
||||
H_jj(i) = diag_H_mat_elem(keys_tmp(1,1,i),Nint)
|
||||
enddo
|
||||
|
||||
do i=1,N_det_ref
|
||||
H_jj(idx_ref(i)) += delta_ii(istate,i)
|
||||
enddo
|
||||
|
||||
call H_u_0_mrcc(v_0,u_0,H_jj,n,keys_tmp,Nint,istate)
|
||||
e_0 = u_dot_v(v_0,u_0,n)/u_dot_u(u_0,n)
|
||||
end
|
||||
|
||||
|
||||
subroutine H_u_0_mrcc(v_0,u_0,H_jj,n,keys_tmp,Nint,istate)
|
||||
use bitmasks
|
||||
implicit none
|
||||
|
@ -119,9 +119,23 @@ END_PROVIDER
|
||||
&BEGIN_PROVIDER [ double precision, CI_eigenvectors_s2_dressed, (N_states_diag) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Eigenvectors/values of the CI matrix
|
||||
! Eigenvectors/values of the dressed CI matrix
|
||||
END_DOC
|
||||
integer :: i,j
|
||||
double precision :: ovrlp,u_dot_v
|
||||
integer :: i_good_state
|
||||
integer, allocatable :: index_good_state_array(:)
|
||||
logical, allocatable :: good_state_array(:)
|
||||
double precision, allocatable :: s2_values_tmp(:)
|
||||
integer :: i_other_state
|
||||
double precision, allocatable :: eigenvectors(:,:), eigenvalues(:)
|
||||
integer :: i_state
|
||||
double precision :: s2,e_0
|
||||
integer :: i,j,k
|
||||
double precision, allocatable :: s2_eigvalues(:)
|
||||
double precision, allocatable :: e_array(:)
|
||||
integer, allocatable :: iorder(:)
|
||||
|
||||
integer, parameter :: mrcc_state = 1
|
||||
|
||||
do j=1,N_states_diag
|
||||
do i=1,N_det
|
||||
@ -131,14 +145,17 @@ END_PROVIDER
|
||||
|
||||
if (diag_algorithm == "Davidson") then
|
||||
|
||||
integer :: istate
|
||||
istate = 1
|
||||
call davidson_diag_mrcc(psi_det,CI_eigenvectors_dressed,CI_electronic_energy_dressed,&
|
||||
size(CI_eigenvectors_dressed,1),N_det,N_states_diag,N_int,output_determinants,istate)
|
||||
do i_state=1,N_states
|
||||
call davidson_diag_mrcc(psi_det,CI_eigenvectors_dressed,CI_electronic_energy_dressed,&
|
||||
size(CI_eigenvectors_dressed,1),N_det,N_states_diag,N_int,output_determinants,mrcc_state)
|
||||
enddo
|
||||
do j=1,N_states_diag
|
||||
call get_s2_u0(psi_det,CI_eigenvectors_dressed(1,j),N_det,size(CI_eigenvectors_dressed,1),CI_eigenvectors_s2_dressed(j))
|
||||
enddo
|
||||
|
||||
|
||||
else if (diag_algorithm == "Lapack") then
|
||||
|
||||
double precision, allocatable :: eigenvectors(:,:), eigenvalues(:)
|
||||
allocate (eigenvectors(size(H_matrix_dressed,1),N_det))
|
||||
allocate (eigenvalues(N_det))
|
||||
call lapack_diag(eigenvalues,eigenvectors, &
|
||||
@ -147,8 +164,6 @@ END_PROVIDER
|
||||
do i=1,N_det
|
||||
CI_eigenvectors_dressed(i,1) = eigenvectors(i,1)
|
||||
enddo
|
||||
integer :: i_state
|
||||
double precision :: s2
|
||||
i_state = 0
|
||||
if (s2_eig) then
|
||||
do j=1,N_det
|
||||
@ -179,6 +194,98 @@ END_PROVIDER
|
||||
deallocate(eigenvectors,eigenvalues)
|
||||
endif
|
||||
|
||||
if(diagonalize_s2.and.n_states_diag > 1.and. n_det >= n_states_diag)then
|
||||
! Diagonalizing S^2 within the "n_states_diag" states found
|
||||
allocate(s2_eigvalues(N_states_diag))
|
||||
call diagonalize_s2_betweenstates(psi_det,CI_eigenvectors_dressed,n_det,size(psi_det,3),size(CI_eigenvectors_dressed,1),min(n_states_diag,n_det),s2_eigvalues)
|
||||
|
||||
do j = 1, N_states_diag
|
||||
do i = 1, N_det
|
||||
psi_coef(i,j) = CI_eigenvectors_dressed(i,j)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
if(s2_eig)then
|
||||
|
||||
! Browsing the "n_states_diag" states and getting the lowest in energy "n_states" ones that have the S^2 value
|
||||
! closer to the "expected_s2" set as input
|
||||
|
||||
allocate(index_good_state_array(N_det),good_state_array(N_det))
|
||||
good_state_array = .False.
|
||||
i_state = 0
|
||||
do j = 1, N_states_diag
|
||||
if(dabs(s2_eigvalues(j)-expected_s2).le.0.3d0)then
|
||||
good_state_array(j) = .True.
|
||||
i_state +=1
|
||||
index_good_state_array(i_state) = j
|
||||
endif
|
||||
enddo
|
||||
! Sorting the i_state good states by energy
|
||||
allocate(e_array(i_state),iorder(i_state))
|
||||
do j = 1, i_state
|
||||
do i = 1, N_det
|
||||
CI_eigenvectors_dressed(i,j) = psi_coef(i,index_good_state_array(j))
|
||||
enddo
|
||||
CI_eigenvectors_s2_dressed(j) = s2_eigvalues(index_good_state_array(j))
|
||||
call u0_H_u_0_mrcc(e_0,CI_eigenvectors_dressed(1,j),n_det,psi_det,N_int,mrcc_state)
|
||||
CI_electronic_energy_dressed(j) = e_0
|
||||
e_array(j) = e_0
|
||||
iorder(j) = j
|
||||
enddo
|
||||
call dsort(e_array,iorder,i_state)
|
||||
do j = 1, i_state
|
||||
CI_electronic_energy_dressed(j) = e_array(j)
|
||||
CI_eigenvectors_s2_dressed(j) = s2_eigvalues(index_good_state_array(iorder(j)))
|
||||
do i = 1, N_det
|
||||
CI_eigenvectors_dressed(i,j) = psi_coef(i,index_good_state_array(iorder(j)))
|
||||
enddo
|
||||
! call u0_H_u_0_mrcc(e_0,CI_eigenvectors_dressed(1,j),n_det,psi_det,N_int,mrcc_state)
|
||||
! print*,'e = ',CI_electronic_energy_dressed(j)
|
||||
! print*,'<e> = ',e_0
|
||||
! call get_s2_u0(psi_det,CI_eigenvectors_dressed(1,j),N_det,size(CI_eigenvectors_dressed,1),s2)
|
||||
! print*,'s^2 = ',CI_eigenvectors_s2_dressed(j)
|
||||
! print*,'<s^2>= ',s2
|
||||
enddo
|
||||
deallocate(e_array,iorder)
|
||||
|
||||
! Then setting the other states without any specific energy order
|
||||
i_other_state = 0
|
||||
do j = 1, N_states_diag
|
||||
if(good_state_array(j))cycle
|
||||
i_other_state +=1
|
||||
do i = 1, N_det
|
||||
CI_eigenvectors_dressed(i,i_state + i_other_state) = psi_coef(i,j)
|
||||
enddo
|
||||
CI_eigenvectors_s2_dressed(i_state + i_other_state) = s2_eigvalues(j)
|
||||
call u0_H_u_0_mrcc(e_0,CI_eigenvectors_dressed(1,i_state + i_other_state),n_det,psi_det,N_int,mrcc_state)
|
||||
CI_electronic_energy_dressed(i_state + i_other_state) = e_0
|
||||
enddo
|
||||
deallocate(index_good_state_array,good_state_array)
|
||||
|
||||
else
|
||||
|
||||
! Sorting the N_states_diag by energy, whatever the S^2 value is
|
||||
|
||||
allocate(e_array(n_states_diag),iorder(n_states_diag))
|
||||
do j = 1, N_states_diag
|
||||
call u0_H_u_0_mrcc(e_0,CI_eigenvectors_dressed(1,j),n_det,psi_det,N_int,mrcc_state)
|
||||
e_array(j) = e_0
|
||||
iorder(j) = j
|
||||
enddo
|
||||
call dsort(e_array,iorder,n_states_diag)
|
||||
do j = 1, N_states_diag
|
||||
CI_electronic_energy_dressed(j) = e_array(j)
|
||||
do i = 1, N_det
|
||||
CI_eigenvectors_dressed(i,j) = psi_coef(i,iorder(j))
|
||||
enddo
|
||||
CI_eigenvectors_s2_dressed(j) = s2_eigvalues(iorder(j))
|
||||
enddo
|
||||
deallocate(e_array,iorder)
|
||||
endif
|
||||
deallocate(s2_eigvalues)
|
||||
|
||||
endif
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ double precision, CI_energy_dressed, (N_states_diag) ]
|
||||
|
Loading…
Reference in New Issue
Block a user