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cleaning and renamed a lot of stuffs in dft and density matrices

This commit is contained in:
Emmanuel Giner 2020-03-23 01:19:30 +01:00
parent 26474d9c46
commit 50123076a0
4 changed files with 50 additions and 32 deletions
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46
src/dft_utils_in_r/dm_in_r.irp.f
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@ -40,17 +40,15 @@ END_PROVIDER
END_DOC
integer :: i,istate
double precision :: r(3),weight
allocate(dm_a(N_states),dm_b(N_states))
do istate = 1, N_states
do i = 1, n_points_final_grid
r(1) = final_grid_points(1,i)
r(2) = final_grid_points(2,i)
r(3) = final_grid_points(3,i)
call dm_dft_alpha_beta_at_r(r,dm_a,dm_b)
weight = final_weight_at_r_vector(i)
elec_beta_num_grid_becke(istate) += * weight
elec_alpha_num_grid_becke(istate) += * weight
elec_alpha_num_grid_becke(istate) += one_e_dm_and_grad_alpha_in_r(4,i,istate) * weight
elec_beta_num_grid_becke(istate) += one_e_dm_and_grad_beta_in_r(4,i,istate) * weight
enddo
enddo
@ -61,8 +59,8 @@ END_PROVIDER
&BEGIN_PROVIDER [double precision, one_e_dm_and_grad_beta_in_r, (4,n_points_final_grid,N_states) ]
&BEGIN_PROVIDER [double precision, one_e_grad_2_dm_alpha_at_r, (n_points_final_grid,N_states) ]
&BEGIN_PROVIDER [double precision, one_e_grad_2_dm_beta_at_r, (n_points_final_grid,N_states) ]
&BEGIN_PROVIDER [double precision, one_e_grad_dm_squared_at_r, (3,n_points_final_grid,N_states) ]
&BEGIN_PROVIDER [double precision, scal_prod_grad_one_e_dm_ab, (3,n_points_final_grid,N_states) ]
&BEGIN_PROVIDER [double precision, scal_prod_grad_one_e_dm_ab, (n_points_final_grid,N_states) ]
&BEGIN_PROVIDER [double precision, one_e_stuff_for_pbe, (3,n_points_final_grid,N_states) ]
BEGIN_DOC
! one_e_dm_and_grad_alpha_in_r(1,i,i_state) = d\dx n_alpha(r_i,istate)
!
@ -91,22 +89,42 @@ END_PROVIDER
r(1) = final_grid_points(1,i)
r(2) = final_grid_points(2,i)
r(3) = final_grid_points(3,i)
call density_and_grad_alpha_beta_and_all_aos_and_grad_aos_at_r(r,dm_a,dm_b, dm_a_grad, dm_b_grad, aos_array, grad_aos_array)
! alpha/beta density
one_e_dm_and_grad_alpha_in_r(4,i,istate) = dm_a(istate)
one_e_dm_and_grad_beta_in_r(4,i,istate) = dm_b(istate)
! alpha/beta density gradients
one_e_dm_and_grad_alpha_in_r(1,i,istate) = dm_a_grad(1,istate)
one_e_dm_and_grad_alpha_in_r(2,i,istate) = dm_a_grad(2,istate)
one_e_dm_and_grad_alpha_in_r(3,i,istate) = dm_a_grad(3,istate)
one_e_dm_and_grad_alpha_in_r(4,i,istate) = dm_a(istate)
one_e_grad_2_dm_alpha_at_r(i,istate) = dm_a_grad(1,istate) * dm_a_grad(1,istate) + dm_a_grad(2,istate) * dm_a_grad(2,istate) + dm_a_grad(3,istate) * dm_a_grad(3,istate)
one_e_dm_and_grad_beta_in_r(1,i,istate) = dm_b_grad(1,istate)
one_e_dm_and_grad_beta_in_r(2,i,istate) = dm_b_grad(2,istate)
one_e_dm_and_grad_beta_in_r(3,i,istate) = dm_b_grad(3,istate)
one_e_dm_and_grad_beta_in_r(4,i,istate) = dm_b(istate)
one_e_grad_2_dm_beta_at_r(i,istate) = dm_b_grad(1,istate) * dm_b_grad(1,istate) + dm_b_grad(2,istate) * dm_b_grad(2,istate) + dm_b_grad(3,istate) * dm_b_grad(3,istate)
one_e_grad_dm_squared_at_r(1,i,istate) = 2.D0 * (dm_a_grad(1,istate) + dm_b_grad(1,istate) ) * (one_e_dm_and_grad_alpha_in_r(4,i,istate) + one_e_dm_and_grad_beta_in_r(4,i,istate))
one_e_grad_dm_squared_at_r(2,i,istate) = 2.D0 * (dm_a_grad(2,istate) + dm_b_grad(2,istate) ) * (one_e_dm_and_grad_alpha_in_r(4,i,istate) + one_e_dm_and_grad_beta_in_r(4,i,istate))
one_e_grad_dm_squared_at_r(3,i,istate) = 2.D0 * (dm_a_grad(3,istate) + dm_b_grad(3,istate) ) * (one_e_dm_and_grad_alpha_in_r(4,i,istate) + one_e_dm_and_grad_beta_in_r(4,i,istate))
scal_prod_grad_one_e_dm_ab(i,istate) = dm_a_grad(1,istate) * dm_b_grad(1,istate) + dm_a_grad(2,istate) * dm_b_grad(2,istate) + dm_a_grad(3,istate) * dm_b_grad(3,istate)
! alpha/beta squared of the gradients
one_e_grad_2_dm_alpha_at_r(i,istate) = dm_a_grad(1,istate) * dm_a_grad(1,istate) &
+ dm_a_grad(2,istate) * dm_a_grad(2,istate) &
+ dm_a_grad(3,istate) * dm_a_grad(3,istate)
one_e_grad_2_dm_beta_at_r(i,istate) = dm_b_grad(1,istate) * dm_b_grad(1,istate) &
+ dm_b_grad(2,istate) * dm_b_grad(2,istate) &
+ dm_b_grad(3,istate) * dm_b_grad(3,istate)
! scalar product between alpha and beta density gradient
scal_prod_grad_one_e_dm_ab(i,istate) = dm_a_grad(1,istate) * dm_b_grad(1,istate) &
+ dm_a_grad(2,istate) * dm_b_grad(2,istate) &
+ dm_a_grad(3,istate) * dm_b_grad(3,istate)
! some stuffs needed for GGA type potentials
one_e_stuff_for_pbe(1,i,istate) = 2.D0 * (dm_a_grad(1,istate) + dm_b_grad(1,istate) ) &
* (dm_a(istate) + dm_b(istate))
one_e_stuff_for_pbe(2,i,istate) = 2.D0 * (dm_a_grad(2,istate) + dm_b_grad(2,istate) ) &
* (dm_a(istate) + dm_b(istate))
one_e_stuff_for_pbe(3,i,istate) = 2.D0 * (dm_a_grad(3,istate) + dm_b_grad(3,istate) ) &
* (dm_a(istate) + dm_b(istate))
enddo
enddo

4
src/dft_utils_one_e/sr_exc.irp.f
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@ -20,8 +20,8 @@
r(2) = final_grid_points(2,i)
r(3) = final_grid_points(3,i)
weight = final_weight_at_r_vector(i)
rhoa(istate) = one_e_dm_alpha_at_r(i,istate)
rhob(istate) = one_e_dm_beta_at_r(i,istate)
rhoa(istate) = one_e_dm_and_grad_alpha_in_r(4,i,istate)
rhob(istate) = one_e_dm_and_grad_beta_in_r(4,i,istate)
call ec_lda_sr(mu_erf_dft,rhoa(istate),rhob(istate),e_c,vc_a,vc_b)
call ex_lda_sr(mu_erf_dft,rhoa(istate),rhob(istate),e_x,vx_a,vx_b)
energy_sr_x_lda(istate) += weight * e_x

16
src/functionals/lda.irp.f
View File

@ -19,8 +19,8 @@
r(2) = final_grid_points(2,i)
r(3) = final_grid_points(3,i)
weight = final_weight_at_r_vector(i)
rhoa(istate) = one_e_dm_alpha_at_r(i,istate)
rhob(istate) = one_e_dm_beta_at_r(i,istate)
rhoa(istate) = one_e_dm_and_grad_alpha_in_r(4,i,istate)
rhob(istate) = one_e_dm_and_grad_beta_in_r(4,i,istate)
call ex_lda(rhoa(istate),rhob(istate),e_x,vx_a,vx_b)
energy_x_lda(istate) += weight * e_x
enddo
@ -46,8 +46,8 @@
r(2) = final_grid_points(2,i)
r(3) = final_grid_points(3,i)
weight = final_weight_at_r_vector(i)
rhoa(istate) = one_e_dm_alpha_at_r(i,istate)
rhob(istate) = one_e_dm_beta_at_r(i,istate)
rhoa(istate) = one_e_dm_and_grad_alpha_in_r(4,i,istate)
rhob(istate) = one_e_dm_and_grad_beta_in_r(4,i,istate)
call ec_lda(rhoa(istate),rhob(istate),e_c,vc_a,vc_b)
energy_c_lda(istate) += weight * e_c
enddo
@ -142,8 +142,8 @@ END_PROVIDER
r(2) = final_grid_points(2,i)
r(3) = final_grid_points(3,i)
weight = final_weight_at_r_vector(i)
rhoa(istate) = one_e_dm_alpha_at_r(i,istate)
rhob(istate) = one_e_dm_beta_at_r(i,istate)
rhoa(istate) = one_e_dm_and_grad_alpha_in_r(4,i,istate)
rhob(istate) = one_e_dm_and_grad_beta_in_r(4,i,istate)
call ec_lda_sr(mu_local,rhoa(istate),rhob(istate),e_c,vc_a,vc_b)
call ex_lda_sr(mu_local,rhoa(istate),rhob(istate),e_x,vx_a,vx_b)
do j =1, ao_num
@ -181,8 +181,8 @@ END_PROVIDER
r(2) = final_grid_points(2,i)
r(3) = final_grid_points(3,i)
weight = final_weight_at_r_vector(i)
rhoa(istate) = one_e_dm_alpha_at_r(i,istate)
rhob(istate) = one_e_dm_beta_at_r(i,istate)
rhoa(istate) = one_e_dm_and_grad_alpha_in_r(4,i,istate)
rhob(istate) = one_e_dm_and_grad_beta_in_r(4,i,istate)
call ec_lda_sr(mu_local,rhoa(istate),rhob(istate),e_c,vc_a,vc_b)
call ex_lda_sr(mu_local,rhoa(istate),rhob(istate),e_x,vx_a,vx_b)
do j =1, ao_num

16
src/functionals/sr_lda.irp.f
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@ -19,8 +19,8 @@
r(2) = final_grid_points(2,i)
r(3) = final_grid_points(3,i)
weight = final_weight_at_r_vector(i)
rhoa(istate) = one_e_dm_alpha_at_r(i,istate)
rhob(istate) = one_e_dm_beta_at_r(i,istate)
rhoa(istate) = one_e_dm_and_grad_alpha_in_r(4,i,istate)
rhob(istate) = one_e_dm_and_grad_beta_in_r(4,i,istate)
call ex_lda_sr(mu_erf_dft,rhoa(istate),rhob(istate),e_x,vx_a,vx_b)
energy_x_sr_lda(istate) += weight * e_x
enddo
@ -46,8 +46,8 @@
r(2) = final_grid_points(2,i)
r(3) = final_grid_points(3,i)
weight = final_weight_at_r_vector(i)
rhoa(istate) = one_e_dm_alpha_at_r(i,istate)
rhob(istate) = one_e_dm_beta_at_r(i,istate)
rhoa(istate) = one_e_dm_and_grad_alpha_in_r(4,i,istate)
rhob(istate) = one_e_dm_and_grad_beta_in_r(4,i,istate)
call ec_lda_sr(mu_erf_dft,rhoa(istate),rhob(istate),e_c,vc_a,vc_b)
energy_c_sr_lda(istate) += weight * e_c
enddo
@ -120,8 +120,8 @@ END_PROVIDER
r(2) = final_grid_points(2,i)
r(3) = final_grid_points(3,i)
weight = final_weight_at_r_vector(i)
rhoa(istate) = one_e_dm_alpha_at_r(i,istate)
rhob(istate) = one_e_dm_beta_at_r(i,istate)
rhoa(istate) = one_e_dm_and_grad_alpha_in_r(4,i,istate)
rhob(istate) = one_e_dm_and_grad_beta_in_r(4,i,istate)
call ec_lda_sr(mu_erf_dft,rhoa(istate),rhob(istate),e_c,sr_vc_a,sr_vc_b)
call ex_lda_sr(mu_erf_dft,rhoa(istate),rhob(istate),e_x,sr_vx_a,sr_vx_b)
do j =1, ao_num
@ -156,8 +156,8 @@ END_PROVIDER
r(2) = final_grid_points(2,i)
r(3) = final_grid_points(3,i)
weight = final_weight_at_r_vector(i)
rhoa(istate) = one_e_dm_alpha_at_r(i,istate)
rhob(istate) = one_e_dm_beta_at_r(i,istate)
rhoa(istate) = one_e_dm_and_grad_alpha_in_r(4,i,istate)
rhob(istate) = one_e_dm_and_grad_beta_in_r(4,i,istate)
call ec_lda_sr(mu_local,rhoa(istate),rhob(istate),e_c,sr_vc_a,sr_vc_b)
call ex_lda_sr(mu_local,rhoa(istate),rhob(istate),e_x,sr_vx_a,sr_vx_b)
do j =1, ao_num