mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-27 13:53:29 +01:00
69 lines
2.9 KiB
Fortran
69 lines
2.9 KiB
Fortran
|
BEGIN_PROVIDER [double precision, effective_spin_dm, (n_points_final_grid,N_states) ]
|
||
|
|
&BEGIN_PROVIDER [double precision, grad_effective_spin_dm, (3,n_points_final_grid,N_states) ]
|
||
|
|
implicit none
|
||
|
|
BEGIN_DOC
|
||
|
|
! effective_spin_dm(r_i) = \sqrt( n(r)^2 - 4 * ontop(r) )
|
||
|
|
! effective spin density obtained from the total density and on-top pair density
|
||
|
|
! see equation (6) of Phys. Chem. Chem. Phys., 2015, 17, 22412--22422 | 22413
|
||
|
|
END_DOC
|
||
|
|
provide total_cas_on_top_density
|
||
|
|
integer :: i_point,i_state,i
|
||
|
|
double precision :: n2,m2,thr
|
||
|
|
thr = 1.d-14
|
||
|
|
effective_spin_dm = 0.d0
|
||
|
|
grad_effective_spin_dm = 0.d0
|
||
|
|
do i_state = 1, N_states
|
||
|
|
do i_point = 1, n_points_final_grid
|
||
|
|
n2 = (one_e_dm_and_grad_alpha_in_r(4,i_point,i_state) + one_e_dm_and_grad_beta_in_r(4,i_point,i_state))
|
||
|
|
! density squared
|
||
|
|
n2 = n2 * n2
|
||
|
|
if(n2 - 4.D0 * total_cas_on_top_density(i_point,i_state).gt.thr)then
|
||
|
|
effective_spin_dm(i_point,i_state) = dsqrt(n2 - 4.D0 * total_cas_on_top_density(i_point,i_state))
|
||
|
|
if(isnan(effective_spin_dm(i_point,i_state)))then
|
||
|
|
print*,'isnan(effective_spin_dm(i_point,i_state)'
|
||
|
|
stop
|
||
|
|
endif
|
||
|
|
m2 = effective_spin_dm(i_point,i_state)
|
||
|
|
m2 = 0.5d0 / m2 ! 1/(2 * sqrt(n(r)^2 - 4 * ontop(r)) )
|
||
|
|
do i = 1, 3
|
||
|
|
grad_effective_spin_dm(i,i_point,i_state) = m2 * ( one_e_stuff_for_pbe(i,i_point,i_state) - 4.d0 * grad_total_cas_on_top_density(i,i_point,i_state) )
|
||
|
|
enddo
|
||
|
|
else
|
||
|
|
effective_spin_dm(i_point,i_state) = 0.d0
|
||
|
|
grad_effective_spin_dm(:,i_point,i_state) = 0.d0
|
||
|
|
endif
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
|
||
|
|
END_PROVIDER
|
||
|
|
|
||
|
|
|
||
|
|
BEGIN_PROVIDER [double precision, effective_alpha_dm, (n_points_final_grid,N_states) ]
|
||
|
|
&BEGIN_PROVIDER [double precision, effective_beta_dm, (n_points_final_grid,N_states) ]
|
||
|
|
&BEGIN_PROVIDER [double precision, grad_effective_alpha_dm, (3,n_points_final_grid,N_states) ]
|
||
|
|
&BEGIN_PROVIDER [double precision, grad_effective_beta_dm, (3,n_points_final_grid,N_states) ]
|
||
|
|
implicit none
|
||
|
|
BEGIN_DOC
|
||
|
|
! effective_alpha_dm(r_i) = 1/2 * (effective_spin_dm(r_i) + n(r_i))
|
||
|
|
! effective_beta_dm(r_i) = 1/2 * (-effective_spin_dm(r_i) + n(r_i))
|
||
|
|
END_DOC
|
||
|
|
provide total_cas_on_top_density
|
||
|
|
integer :: i_point,i_state,i
|
||
|
|
double precision :: n,grad_n
|
||
|
|
do i_state = 1, N_states
|
||
|
|
do i_point = 1, n_points_final_grid
|
||
|
|
n = (one_e_dm_and_grad_alpha_in_r(4,i_point,i_state) + one_e_dm_and_grad_beta_in_r(4,i_point,i_state))
|
||
|
|
effective_alpha_dm(i_point,i_state) = 0.5d0 * (n + effective_spin_dm(i_point,i_state))
|
||
|
|
effective_beta_dm(i_point,i_state) = 0.5d0 * (n - effective_spin_dm(i_point,i_state))
|
||
|
|
do i = 1, 3
|
||
|
|
grad_n = (one_e_dm_and_grad_alpha_in_r(i,i_point,i_state) + one_e_dm_and_grad_beta_in_r(i,i_point,i_state))
|
||
|
|
grad_effective_alpha_dm(i,i_point,i_state) = 0.5d0 * (grad_n + grad_effective_spin_dm(i,i_point,i_state) )
|
||
|
|
grad_effective_beta_dm(i,i_point,i_state) = 0.5d0 * (grad_n - grad_effective_spin_dm(i,i_point,i_state) )
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
|
||
|
|
END_PROVIDER
|
||
|
|
|
||
|
|
|