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https://github.com/LCPQ/quantum_package
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47 lines
1.3 KiB
Fortran
47 lines
1.3 KiB
Fortran
BEGIN_PROVIDER [double precision, dressing_ref_hamiltonian, (n_det_ref,n_det_ref,N_states)]
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implicit none
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integer :: i,j,k,l
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integer :: ii,jj,istate
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double precision :: hij,sec_order,H_ref(N_det_ref),hik,hkl
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integer :: idx(0:N_det_ref)
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double precision :: accu_negative,accu_positive,phase
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integer :: degree_exc_ionic,degree_exc_neutral,exc(0:2,2,2)
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dressing_ref_hamiltonian = 0.d0
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accu_negative = 0.d0
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accu_positive = 0.d0
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integer :: h1,p1,h2,p2,s1,s2
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do istate = 1, N_states
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do i = 1, N_det_non_ref
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call filter_connected_i_H_psi0(psi_ref,psi_non_ref(1,1,i),N_int,N_det_ref,idx)
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H_ref = 0.d0
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do ii=1,idx(0)
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k = idx(ii)
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!DEC$ FORCEINLINE
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call i_H_j(psi_ref(1,1,k),psi_non_ref(1,1,i),N_int,hij)
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H_ref(k) = hij
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enddo
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do ii= 1, idx(0)
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k = idx(ii)
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hik = H_ref(k) * lambda_mrcc(istate,i)
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do jj = 1, idx(0)
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l = idx(jj)
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dressing_ref_hamiltonian(k,l,istate) += hik * H_ref(l)
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enddo
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enddo
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [double precision, hamiltonian_total_dressed, (n_det_ref,n_det_ref,N_states)]
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implicit none
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integer :: i,j,k
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do k = 1, N_states
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do i = 1, N_det_ref
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do j = 1, N_det_ref
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hamiltonian_total_dressed(j,i,k) = dressing_ref_hamiltonian(j,i,k) + ref_hamiltonian_matrix(j,i)
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enddo
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enddo
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enddo
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END_PROVIDER
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