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Corrected S2 for MRCC

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This commit is contained in:
Anthony Scemama 2016-09-18 00:33:19 +02:00
parent cc947afc89
commit 7c2ed4214e
2 changed files with 5 additions and 4 deletions
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7
plugins/MRCC_Utils/davidson.irp.f
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@ -404,14 +404,14 @@ subroutine u_0_H_u_0_mrcc_nstates(e_0,u_0,n,keys_tmp,Nint,istate,N_st,sze_8)
END_DOC
integer, intent(in) :: n,Nint,N_st,sze_8
double precision, intent(out) :: e_0(N_st)
double precision, intent(in) :: u_0(n,N_st)
double precision, intent(in) :: u_0(sze_8,N_st)
integer(bit_kind),intent(in) :: keys_tmp(Nint,2,n)
integer,intent(in) :: istate
double precision :: H_jj(n)
double precision :: v_0(n,N_st)
double precision, allocatable :: v_0(:,:), H_jj(:)
double precision :: u_dot_u,u_dot_v,diag_H_mat_elem
integer :: i,j
allocate(H_jj(n), v_0(sze_8,N_st))
do i = 1, n
H_jj(i) = diag_H_mat_elem(keys_tmp(1,1,i),Nint)
enddo
@ -424,6 +424,7 @@ subroutine u_0_H_u_0_mrcc_nstates(e_0,u_0,n,keys_tmp,Nint,istate,N_st,sze_8)
do i=1,N_st
e_0(i) = u_dot_v(v_0(1,i),u_0(1,i),n)/u_dot_u(u_0(1,i),n)
enddo
deallocate(H_jj, v_0)
end

2
plugins/MRCC_Utils/mrcc_utils.irp.f
View File

@ -246,7 +246,7 @@ END_PROVIDER
psi_coef(i,j) = CI_eigenvectors_dressed(i,j)
enddo
enddo
call u_0_H_u_0_nstates(e_array,psi_coef,n_det,psi_det,N_int,N_states_diag,psi_det_size)
call u_0_H_u_0_mrcc_nstates(e_array,psi_coef,n_det,psi_det,N_int,mrcc_state,N_states_diag,psi_det_size)
! 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