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41 lines
887 B
Fortran
41 lines
887 B
Fortran
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! ---
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BEGIN_PROVIDER [ double precision, overlap_states, (N_states,N_states) ]
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&BEGIN_PROVIDER [ double precision, overlap_states_inv, (N_states,N_states) ]
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BEGIN_DOC
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!
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! S_kl = ck.T x cl
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! = psi_coef(:,k).T x psi_coef(:,l)
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!
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END_DOC
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implicit none
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integer :: i
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double precision :: o_tmp
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if(N_states == 1) then
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o_tmp = 0.d0
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do i = 1, N_det
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o_tmp = o_tmp + psi_coef(i,1) * psi_coef(i,1)
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enddo
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overlap_states (1,1) = o_tmp
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overlap_states_inv(1,1) = 1.d0 / o_tmp
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else
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call dgemm( 'T', 'N', N_states, N_states, N_det, 1.d0 &
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, psi_coef, size(psi_coef, 1), psi_coef, size(psi_coef, 1) &
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, 0.d0, overlap_states, size(overlap_states, 1) )
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call get_inverse(overlap_states, N_states, N_states, overlap_states_inv, N_states)
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endif
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END_PROVIDER
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! ---
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