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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-07-14 15:04:31 +02:00
qp2/src/density_for_dft/density_for_dft.irp.f

252 lines
8.7 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. "input_density_ao")then
call ao_to_mo(data_one_e_dm_alpha_mo,size(data_one_e_dm_alpha_mo,1),one_e_dm_mo_alpha_for_dft,size(one_e_dm_mo_alpha_for_dft,1))
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
else if (density_for_dft .EQ. "state_average_dens")then
one_e_dm_mo_alpha_for_dft = 0.d0
one_e_dm_mo_alpha_for_dft(:,:,1) = one_e_dm_mo_alpha_average(:,:)
endif
if(no_core_density)then
integer :: ii,i,j
do ii = 1, n_core_orb
i = list_core(ii)
do j = 1, mo_num
one_e_dm_mo_alpha_for_dft(j,i,:) = 0.d0
one_e_dm_mo_alpha_for_dft(i,j,:) = 0.d0
enddo
enddo
if(normalize_dm)then
double precision :: elec_alpha_frozen_num, elec_alpha_valence(N_states)
elec_alpha_frozen_num = elec_alpha_num - n_core_orb
elec_alpha_valence = 0.d0
integer :: istate
do istate = 1, N_states
do i = 1, mo_num
elec_alpha_valence(istate) += one_e_dm_mo_alpha_for_dft(i,i,istate)
enddo
elec_alpha_valence(istate) = elec_alpha_frozen_num/elec_alpha_valence(istate)
if( dabs(elec_alpha_valence(istate)) .lt.1.d-12)then
one_e_dm_mo_alpha_for_dft = 0.d0
else
one_e_dm_mo_alpha_for_dft(:,:,istate) = one_e_dm_mo_alpha_for_dft(:,:,istate) * elec_alpha_valence(istate)
endif
enddo
endif
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)
one_e_dm_mo_beta_for_dft = 0.d0
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. "input_density_ao")then
call ao_to_mo(data_one_e_dm_beta_mo,size(data_one_e_dm_beta_mo,1),one_e_dm_mo_beta_for_dft,size(one_e_dm_mo_beta_for_dft,1))
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
else if (density_for_dft .EQ. "state_average_dens")then
one_e_dm_mo_beta_for_dft = 0.d0
one_e_dm_mo_beta_for_dft(:,:,1) = one_e_dm_mo_beta_average(:,:)
endif
if(no_core_density)then
integer :: ii,i,j
do ii = 1, n_core_orb
i = list_core(ii)
do j = 1, mo_num
one_e_dm_mo_beta_for_dft(j,i,:) = 0.d0
one_e_dm_mo_beta_for_dft(i,j,:) = 0.d0
enddo
enddo
double precision :: elec_beta_valence(N_states),elec_beta_frozen_num
integer :: istate
if(normalize_dm)then
elec_beta_frozen_num = elec_beta_num - n_core_orb
elec_beta_valence = 0.d0
do istate = 1, N_states
do i = 1, mo_num
elec_beta_valence(istate) += one_e_dm_mo_beta_for_dft(i,i,istate)
enddo
if(dabs(elec_beta_valence(istate)).lt.1.d-12)then
one_e_dm_mo_beta_for_dft = 0.d0
else
elec_beta_valence(istate) = elec_beta_frozen_num/elec_beta_valence(istate)
one_e_dm_mo_beta_for_dft(:,:,istate) = one_e_dm_mo_beta_for_dft(:,:,istate) * elec_beta_valence(istate)
endif
enddo
endif
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 = one_e_dm_average_alpha_mo_for_dft + one_e_dm_average_beta_mo_for_dft
END_PROVIDER
BEGIN_PROVIDER [double precision, one_e_dm_average_alpha_mo_for_dft, (mo_num,mo_num)]
implicit none
integer :: i
one_e_dm_average_alpha_mo_for_dft = 0.d0
do i = 1, N_states
one_e_dm_average_alpha_mo_for_dft(:,:) += one_e_dm_mo_alpha_for_dft(:,:,i) * state_average_weight(i)
enddo
END_PROVIDER
BEGIN_PROVIDER [double precision, one_e_dm_average_beta_mo_for_dft, (mo_num,mo_num)]
implicit none
integer :: i
one_e_dm_average_beta_mo_for_dft = 0.d0
do i = 1, N_states
one_e_dm_average_beta_mo_for_dft(:,:) += one_e_dm_mo_beta_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
if (density_for_dft .EQ. "input_density_ao")then
one_e_dm_alpha_ao_for_dft = data_one_e_dm_alpha_ao
one_e_dm_beta_ao_for_dft = data_one_e_dm_beta_ao
else
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
endif
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
BEGIN_PROVIDER [double precision, one_e_dm_mo_alpha_for_dft_no_core, (mo_num,mo_num, N_states)]
implicit none
BEGIN_DOC
! density matrix for alpha electrons in the MO basis without the core orbitals
END_DOC
one_e_dm_mo_alpha_for_dft_no_core = one_e_dm_mo_alpha_for_dft
integer :: ii,i,j
do ii = 1, n_core_orb
i = list_core(ii)
do j = 1, mo_num
one_e_dm_mo_alpha_for_dft_no_core(j,i,:) = 0.d0
one_e_dm_mo_alpha_for_dft_no_core(i,j,:) = 0.d0
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [double precision, one_e_dm_mo_beta_for_dft_no_core, (mo_num,mo_num, N_states)]
implicit none
BEGIN_DOC
! density matrix for beta electrons in the MO basis without the core orbitals
END_DOC
one_e_dm_mo_beta_for_dft_no_core = one_e_dm_mo_beta_for_dft
integer :: ii,i,j
do ii = 1, n_core_orb
i = list_core(ii)
do j = 1, mo_num
one_e_dm_mo_beta_for_dft_no_core(j,i,:) = 0.d0
one_e_dm_mo_beta_for_dft_no_core(i,j,:) = 0.d0
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [ double precision, one_e_dm_alpha_ao_for_dft_no_core, (ao_num,ao_num,N_states) ]
&BEGIN_PROVIDER [ double precision, one_e_dm_beta_ao_for_dft_no_core, (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_no_core
END_DOC
implicit none
integer :: istate
double precision :: mo_alpha,mo_beta
one_e_dm_alpha_ao_for_dft_no_core = 0.d0
one_e_dm_beta_ao_for_dft_no_core = 0.d0
do istate = 1, N_states
call mo_to_ao_no_overlap( one_e_dm_mo_alpha_for_dft_no_core(1,1,istate), &
size(one_e_dm_mo_alpha_for_dft_no_core,1), &
one_e_dm_alpha_ao_for_dft_no_core(1,1,istate), &
size(one_e_dm_alpha_ao_for_dft_no_core,1) )
call mo_to_ao_no_overlap( one_e_dm_mo_beta_for_dft_no_core(1,1,istate), &
size(one_e_dm_mo_beta_for_dft_no_core,1), &
one_e_dm_beta_ao_for_dft_no_core(1,1,istate), &
size(one_e_dm_beta_ao_for_dft_no_core,1) )
enddo
END_PROVIDER