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minor modifs

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eginer 2023-02-13 20:12:33 +01:00
parent d84092a29d
commit 8817145e27
3 changed files with 21 additions and 19 deletions
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2
external/qp2-dependencies vendored

@ -1 +1 @@
Subproject commit b8cd5815bce14c9b880e3c5ea3d5fc2652f5955c Subproject commit f40bde0925808bbec0424b57bfcef1b26473a1c8

35
src/dft_utils_func/rho_ab_to_rho_tot.irp.f
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@ -66,10 +66,27 @@ subroutine v_rho_oc_to_v_rho_ab(v_rho_o,v_rho_c,v_rho_a,v_rho_b)
END_DOC END_DOC
double precision, intent(in) :: v_rho_o,v_rho_c double precision, intent(in) :: v_rho_o,v_rho_c
double precision, intent(out) :: v_rho_a,v_rho_b double precision, intent(out) :: v_rho_a,v_rho_b
! print*,'in v_rho_oc_to_v_rho_ab'
! print*, v_rho_c , v_rho_o
v_rho_a = v_rho_c + v_rho_o v_rho_a = v_rho_c + v_rho_o
v_rho_b = v_rho_c - v_rho_o v_rho_b = v_rho_c - v_rho_o
end end
subroutine v_grad_rho_ab_to_v_grad_rho_oc(v_grad_rho_a_2,v_grad_rho_b_2,v_grad_rho_a_b,v_grad_rho_o_2,v_grad_rho_c_2,v_grad_rho_o_c)
implicit none
double precision, intent(in) :: v_grad_rho_a_2,v_grad_rho_b_2,v_grad_rho_a_b
double precision, intent(out) :: v_grad_rho_o_2,v_grad_rho_c_2,v_grad_rho_o_c
BEGIN_DOC
! convert (v_grad_rho_a_2, v_grad_rho_b_2, v_grad_rho_a.grad_rho_b)
!
! to (v_grad_rho_c_2, v_grad_rho_o_2, v_grad_rho_o.grad_rho_c)
!
! rho_c = total density, rho_o spin density
END_DOC
v_grad_rho_c_2 = 0.25d0 * (v_grad_rho_a_2 + v_grad_rho_b_2 + v_grad_rho_a_b)
v_grad_rho_o_2 = 0.25d0 * (v_grad_rho_a_2 + v_grad_rho_b_2 - v_grad_rho_a_b)
v_grad_rho_o_c = 0.25d0 * (2d0 * v_grad_rho_a_2 - 2d0 * v_grad_rho_b_2 )
end
subroutine v_grad_rho_oc_to_v_grad_rho_ab(v_grad_rho_o_2,v_grad_rho_c_2,v_grad_rho_o_c,v_grad_rho_a_2,v_grad_rho_b_2,v_grad_rho_a_b) subroutine v_grad_rho_oc_to_v_grad_rho_ab(v_grad_rho_o_2,v_grad_rho_c_2,v_grad_rho_o_c,v_grad_rho_a_2,v_grad_rho_b_2,v_grad_rho_a_b)
@ -88,21 +105,3 @@ subroutine v_grad_rho_oc_to_v_grad_rho_ab(v_grad_rho_o_2,v_grad_rho_c_2,v_grad_r
v_grad_rho_a_b = -2d0 * v_grad_rho_o_2 + 2d0 * v_grad_rho_c_2 v_grad_rho_a_b = -2d0 * v_grad_rho_o_2 + 2d0 * v_grad_rho_c_2
end end

3
src/dft_utils_in_r/dm_in_r.irp.f
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@ -45,6 +45,8 @@
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) 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 ! alpha/beta density
dm_a(istate) = max(dm_a(istate),1.d-12)
dm_b(istate) = max(dm_b(istate),1.d-12)
one_e_dm_and_grad_alpha_in_r(4,i,istate) = dm_a(istate) 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) one_e_dm_and_grad_beta_in_r(4,i,istate) = dm_b(istate)
@ -80,6 +82,7 @@
enddo enddo
enddo enddo
!$OMP END PARALLEL DO !$OMP END PARALLEL DO
print*,'density and gradients provided'
END_PROVIDER END_PROVIDER