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https://github.com/LCPQ/quantum_package
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96 lines
3.6 KiB
Fortran
96 lines
3.6 KiB
Fortran
BEGIN_PROVIDER [double precision, one_e_dm_mo_alpha_for_dft, (mo_num,mo_num, N_states)]
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implicit none
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BEGIN_DOC
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! density matrix for alpha electrons in the MO basis used for all DFT calculations based on the density
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END_DOC
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double precision :: delta_alpha(mo_num,mo_num,N_states)
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if(density_for_dft .EQ. "damping_rs_dft")then
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delta_alpha = one_e_dm_mo_alpha - data_one_e_dm_alpha_mo
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one_e_dm_mo_alpha_for_dft = data_one_e_dm_alpha_mo + damping_for_rs_dft * delta_alpha
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else if (density_for_dft .EQ. "input_density")then
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one_e_dm_mo_alpha_for_dft = data_one_e_dm_alpha_mo
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else if (density_for_dft .EQ. "WFT")then
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provide mo_coef
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one_e_dm_mo_alpha_for_dft = one_e_dm_mo_alpha
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else if (density_for_dft .EQ. "KS")then
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provide mo_coef
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one_e_dm_mo_alpha_for_dft = one_body_dm_mo_alpha_one_det
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endif
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END_PROVIDER
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BEGIN_PROVIDER [double precision, one_e_dm_mo_beta_for_dft, (mo_num,mo_num, N_states)]
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implicit none
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BEGIN_DOC
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! density matrix for beta electrons in the MO basis used for all DFT calculations based on the density
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END_DOC
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double precision :: delta_beta(mo_num,mo_num,N_states)
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if(density_for_dft .EQ. "damping_rs_dft")then
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delta_beta = one_e_dm_mo_beta - data_one_e_dm_beta_mo
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one_e_dm_mo_beta_for_dft = data_one_e_dm_beta_mo + damping_for_rs_dft * delta_beta
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else if (density_for_dft .EQ. "input_density")then
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one_e_dm_mo_beta_for_dft = data_one_e_dm_beta_mo
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else if (density_for_dft .EQ. "WFT")then
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provide mo_coef
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one_e_dm_mo_beta_for_dft = one_e_dm_mo_beta
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else if (density_for_dft .EQ. "KS")then
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provide mo_coef
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one_e_dm_mo_beta_for_dft = one_body_dm_mo_beta_one_det
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endif
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END_PROVIDER
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BEGIN_PROVIDER [double precision, one_e_dm_mo_for_dft, (mo_num,mo_num, N_states)]
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implicit none
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one_e_dm_mo_for_dft = one_e_dm_mo_beta_for_dft + one_e_dm_mo_alpha_for_dft
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END_PROVIDER
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BEGIN_PROVIDER [double precision, one_e_dm_average_mo_for_dft, (mo_num,mo_num)]
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implicit none
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integer :: i
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one_e_dm_average_mo_for_dft = 0.d0
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do i = 1, N_states
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one_e_dm_average_mo_for_dft(:,:) += one_e_dm_mo_for_dft(:,:,i) * state_average_weight(i)
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, one_e_dm_alpha_ao_for_dft, (ao_num,ao_num,N_states) ]
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&BEGIN_PROVIDER [ double precision, one_e_dm_beta_ao_for_dft, (ao_num,ao_num,N_states) ]
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BEGIN_DOC
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! one body density matrix on the AO basis based on one_e_dm_mo_alpha_for_dft
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END_DOC
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implicit none
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integer :: istate
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double precision :: mo_alpha,mo_beta
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one_e_dm_alpha_ao_for_dft = 0.d0
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one_e_dm_beta_ao_for_dft = 0.d0
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do istate = 1, N_states
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call mo_to_ao_no_overlap( one_e_dm_mo_alpha_for_dft(1,1,istate), &
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size(one_e_dm_mo_alpha_for_dft,1), &
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one_e_dm_alpha_ao_for_dft(1,1,istate), &
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size(one_e_dm_alpha_ao_for_dft,1) )
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call mo_to_ao_no_overlap( one_e_dm_mo_beta_for_dft(1,1,istate), &
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size(one_e_dm_mo_beta_for_dft,1), &
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one_e_dm_beta_ao_for_dft(1,1,istate), &
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size(one_e_dm_beta_ao_for_dft,1) )
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [double precision, one_body_dm_mo_alpha_one_det, (mo_num,mo_num, N_states)]
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&BEGIN_PROVIDER [double precision, one_body_dm_mo_beta_one_det, (mo_num,mo_num, N_states)]
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implicit none
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BEGIN_DOC
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! One body density matrix on the |MO| basis for a single determinant
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END_DOC
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integer :: i
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one_body_dm_mo_alpha_one_det = 0.d0
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one_body_dm_mo_beta_one_det = 0.d0
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do i =1, elec_alpha_num
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one_body_dm_mo_alpha_one_det(i,i, 1:N_states) = 1.d0
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enddo
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do i =1, elec_beta_num
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one_body_dm_mo_beta_one_det(i,i, 1:N_states) = 1.d0
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enddo
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END_PROVIDER
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