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quantum_package/plugins/Dressed_Ref_Hamiltonian/dressed_hamiltonian.irp.f

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2016-02-17 12:22:45 +01:00
BEGIN_PROVIDER [double precision, dressing_ref_hamiltonian, (n_det_ref,n_det_ref,N_states)]
implicit none
integer :: i,j,k,l
integer :: ii,jj,istate
double precision :: hij,sec_order,H_ref(N_det_ref),hik,hkl
integer :: idx(0:N_det_ref)
double precision :: accu_negative,accu_positive,phase
integer :: degree_exc_ionic,degree_exc_neutral,exc(0:2,2,2)
dressing_ref_hamiltonian = 0.d0
accu_negative = 0.d0
accu_positive = 0.d0
integer :: h1,p1,h2,p2,s1,s2
do istate = 1, N_states
do i = 1, N_det_non_ref
call filter_connected_i_H_psi0(psi_ref,psi_non_ref(1,1,i),N_int,N_det_ref,idx)
H_ref = 0.d0
do ii=1,idx(0)
k = idx(ii)
!DEC$ FORCEINLINE
call i_H_j(psi_ref(1,1,k),psi_non_ref(1,1,i),N_int,hij)
H_ref(k) = hij
enddo
do ii= 1, idx(0)
k = idx(ii)
hik = H_ref(k) * lambda_mrcc(istate,i)
do jj = 1, idx(0)
l = idx(jj)
dressing_ref_hamiltonian(k,l,istate) += hik * H_ref(l)
enddo
enddo
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [double precision, hamiltonian_total_dressed, (n_det_ref,n_det_ref,N_states)]
implicit none
integer :: i,j,k
do k = 1, N_states
do i = 1, N_det_ref
do j = 1, N_det_ref
hamiltonian_total_dressed(j,i,k) = dressing_ref_hamiltonian(j,i,k) + ref_hamiltonian_matrix(j,i)
enddo
enddo
enddo
END_PROVIDER