mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-08-30 20:53:42 +02:00
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)]
|
|
implicit none
|
|
BEGIN_DOC
|
|
! density matrix for alpha electrons in the MO basis used for all DFT calculations based on the density
|
|
END_DOC
|
|
double precision :: delta_alpha(mo_num,mo_num,N_states)
|
|
if(density_for_dft .EQ. "damping_rs_dft")then
|
|
delta_alpha = one_e_dm_mo_alpha - data_one_e_dm_alpha_mo
|
|
one_e_dm_mo_alpha_for_dft = data_one_e_dm_alpha_mo + damping_for_rs_dft * delta_alpha
|
|
else if (density_for_dft .EQ. "input_density")then
|
|
one_e_dm_mo_alpha_for_dft = data_one_e_dm_alpha_mo
|
|
else if (density_for_dft .EQ. "WFT")then
|
|
provide mo_coef
|
|
one_e_dm_mo_alpha_for_dft = one_e_dm_mo_alpha
|
|
else if (density_for_dft .EQ. "KS")then
|
|
provide mo_coef
|
|
one_e_dm_mo_alpha_for_dft = one_body_dm_mo_alpha_one_det
|
|
endif
|
|
|
|
END_PROVIDER
|
|
|
|
BEGIN_PROVIDER [double precision, one_e_dm_mo_beta_for_dft, (mo_num,mo_num, N_states)]
|
|
implicit none
|
|
BEGIN_DOC
|
|
! density matrix for beta electrons in the MO basis used for all DFT calculations based on the density
|
|
END_DOC
|
|
double precision :: delta_beta(mo_num,mo_num,N_states)
|
|
if(density_for_dft .EQ. "damping_rs_dft")then
|
|
delta_beta = one_e_dm_mo_beta - data_one_e_dm_beta_mo
|
|
one_e_dm_mo_beta_for_dft = data_one_e_dm_beta_mo + damping_for_rs_dft * delta_beta
|
|
else if (density_for_dft .EQ. "input_density")then
|
|
one_e_dm_mo_beta_for_dft = data_one_e_dm_beta_mo
|
|
else if (density_for_dft .EQ. "WFT")then
|
|
provide mo_coef
|
|
one_e_dm_mo_beta_for_dft = one_e_dm_mo_beta
|
|
else if (density_for_dft .EQ. "KS")then
|
|
provide mo_coef
|
|
one_e_dm_mo_beta_for_dft = one_body_dm_mo_beta_one_det
|
|
endif
|
|
END_PROVIDER
|
|
|
|
BEGIN_PROVIDER [double precision, one_e_dm_mo_for_dft, (mo_num,mo_num, N_states)]
|
|
implicit none
|
|
one_e_dm_mo_for_dft = one_e_dm_mo_beta_for_dft + one_e_dm_mo_alpha_for_dft
|
|
END_PROVIDER
|
|
|
|
BEGIN_PROVIDER [double precision, one_e_dm_average_mo_for_dft, (mo_num,mo_num)]
|
|
implicit none
|
|
integer :: i
|
|
one_e_dm_average_mo_for_dft = 0.d0
|
|
do i = 1, N_states
|
|
one_e_dm_average_mo_for_dft(:,:) += one_e_dm_mo_for_dft(:,:,i) * state_average_weight(i)
|
|
enddo
|
|
END_PROVIDER
|
|
|
|
BEGIN_PROVIDER [ double precision, one_e_dm_alpha_ao_for_dft, (ao_num,ao_num,N_states) ]
|
|
&BEGIN_PROVIDER [ double precision, one_e_dm_beta_ao_for_dft, (ao_num,ao_num,N_states) ]
|
|
BEGIN_DOC
|
|
! one body density matrix on the AO basis based on one_e_dm_mo_alpha_for_dft
|
|
END_DOC
|
|
implicit none
|
|
integer :: istate
|
|
double precision :: mo_alpha,mo_beta
|
|
|
|
one_e_dm_alpha_ao_for_dft = 0.d0
|
|
one_e_dm_beta_ao_for_dft = 0.d0
|
|
do istate = 1, N_states
|
|
call mo_to_ao_no_overlap( one_e_dm_mo_alpha_for_dft(1,1,istate), &
|
|
size(one_e_dm_mo_alpha_for_dft,1), &
|
|
one_e_dm_alpha_ao_for_dft(1,1,istate), &
|
|
size(one_e_dm_alpha_ao_for_dft,1) )
|
|
call mo_to_ao_no_overlap( one_e_dm_mo_beta_for_dft(1,1,istate), &
|
|
size(one_e_dm_mo_beta_for_dft,1), &
|
|
one_e_dm_beta_ao_for_dft(1,1,istate), &
|
|
size(one_e_dm_beta_ao_for_dft,1) )
|
|
enddo
|
|
|
|
END_PROVIDER
|
|
|
|
BEGIN_PROVIDER [double precision, one_body_dm_mo_alpha_one_det, (mo_num,mo_num, N_states)]
|
|
&BEGIN_PROVIDER [double precision, one_body_dm_mo_beta_one_det, (mo_num,mo_num, N_states)]
|
|
implicit none
|
|
BEGIN_DOC
|
|
! One body density matrix on the |MO| basis for a single determinant
|
|
END_DOC
|
|
integer :: i
|
|
one_body_dm_mo_alpha_one_det = 0.d0
|
|
one_body_dm_mo_beta_one_det = 0.d0
|
|
do i =1, elec_alpha_num
|
|
one_body_dm_mo_alpha_one_det(i,i, 1:N_states) = 1.d0
|
|
enddo
|
|
do i =1, elec_beta_num
|
|
one_body_dm_mo_beta_one_det(i,i, 1:N_states) = 1.d0
|
|
enddo
|
|
END_PROVIDER
|