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fixed wrong types
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8e615f6788
commit
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@ -313,7 +313,7 @@ END_PROVIDER
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H_prime(j,j) = H_prime(j,j) + alpha*(s_z2_sz - expected_s2)
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H_prime(j,j) = H_prime(j,j) + alpha*(s_z2_sz - expected_s2)
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enddo
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enddo
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call lapack_diag_complex(eigenvalues,eigenvectors,H_prime,size(H_prime,1),N_det)
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call lapack_diag_complex(eigenvalues,eigenvectors,H_prime,size(H_prime,1),N_det)
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ci_electronic_energy_complex(:) = (0.d0,0.d0)
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ci_electronic_energy_complex(:) = 0.d0
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i_state = 0
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i_state = 0
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allocate (s2_eigvalues(N_det))
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allocate (s2_eigvalues(N_det))
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allocate(index_good_state_array(N_det),good_state_array(N_det))
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allocate(index_good_state_array(N_det),good_state_array(N_det))
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@ -290,8 +290,8 @@ END_PROVIDER
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integer :: i,j,k,l
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integer :: i,j,k,l
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complex*16 :: mo_alpha,mo_beta
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complex*16 :: mo_alpha,mo_beta
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one_e_dm_ao_alpha = (0.d0,0.d0)
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one_e_dm_ao_alpha_complex = (0.d0,0.d0)
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one_e_dm_ao_beta = (0.d0,0.d0)
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one_e_dm_ao_beta_complex = (0.d0,0.d0)
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do k = 1, ao_num
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do k = 1, ao_num
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do l = 1, ao_num
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do l = 1, ao_num
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do i = 1, mo_num
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do i = 1, mo_num
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@ -28,7 +28,7 @@ BEGIN_PROVIDER [complex*16, ao_ortho_lowdin_n_e_ints_cplx, (mo_num,mo_num)]
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integer :: i1,j1,i,j
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integer :: i1,j1,i,j
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complex*16 :: c_i1,c_j1
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complex*16 :: c_i1,c_j1
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ao_ortho_lowdin_nucl_elec_integrals = (0.d0,0.d0)
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ao_ortho_lowdin_n_e_ints_cplx = (0.d0,0.d0)
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!$OMP PARALLEL DO DEFAULT(none) &
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!$OMP PARALLEL DO DEFAULT(none) &
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!$OMP PRIVATE(i,j,i1,j1,c_j1,c_i1) &
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!$OMP PRIVATE(i,j,i1,j1,c_j1,c_i1) &
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!$OMP SHARED(mo_num,ao_num,ao_ortho_lowdin_coef_complex, &
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!$OMP SHARED(mo_num,ao_num,ao_ortho_lowdin_coef_complex, &
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