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added some functions in on_top_from_ueg.irp.f

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This commit is contained in:
Emmanuel Giner 2020-04-14 17:45:01 +02:00
parent 316bc009c1
commit e061ab18d9
3 changed files with 38 additions and 11 deletions
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2
src/basis_correction/weak_corr_func.irp.f
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@ -8,8 +8,8 @@
implicit none
integer :: ipoint,istate
double precision :: rho_a, rho_b, ec
logical :: dospin
double precision :: wall0,wall1,weight,mu
logical :: dospin
dospin = .true. ! JT dospin have to be set to true for open shell
print*,'Providing ecmd_lda_mu_of_r ...'

27
src/dft_utils_func/on_top_from_ueg.irp.f
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@ -91,4 +91,31 @@ double precision function h_func(zeta)
end
!-------------------------------------------------------------------------------------------------------------------------------------------
subroutine g0_dg0(rho, rho_a, rho_b, g0, dg0drho)
implicit none
BEGIN_DOC
! Give the on-top pair distribution function g0 and its derivative according to rho dg0drho
END_DOC
double precision, intent (in) :: rho, rho_a, rho_b
double precision, intent (out) :: g0, dg0drho
double precision :: pi
double precision :: g0_UEG_mu_inf, dg0drs
double precision :: C1, F1, D1, E1, B1, rs
pi = dacos(-1.d0)
C1 = 0.0819306d0
F1 = 0.752411d0
D1 = -0.0127713d0
E1 = 0.00185898d0
B1 = 0.7317d0 - F1
rs = (3.d0 / (4.d0*pi*rho))**(1.d0/3.d0)
g0 = g0_UEG_mu_inf(rho_a, rho_b)
dg0drs = 0.5d0*((-B1 + 2.d0*C1*rs + 3.d0*D1*rs**2 + 4.d0*E1*rs**3)-F1*(1.d0 - B1*rs + C1*rs**2 + D1*rs**3 + E1*rs**4))*exp(-F1*rs)
dg0drho = -((6.d0*dsqrt(pi)*rho**2)**(-2.d0/3.d0))*dg0drs
end subroutine g0_dg0

20
src/mo_basis/mos_in_r.irp.f
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@ -37,18 +37,18 @@ subroutine give_all_mos_and_grad_and_lapl_at_r(r,mos_array,mos_grad_array,mos_la
integer :: i,j,k
double precision :: aos_array(ao_num),aos_grad_array(ao_num,3),aos_lapl_array(ao_num,3)
call give_all_aos_and_grad_and_lapl_at_r(r,aos_array,aos_grad_array,aos_lapl_array)
mos_array=0d0
mos_grad_array=0d0
mos_lapl_array=0d0
mos_array = 0.d0
mos_grad_array = 0.d0
mos_lapl_array = 0.d0
do j = 1, mo_num
do k=1, ao_num
mos_array(j) += mo_coef(k,j)*aos_array(k)
mos_grad_array(j,1) += mo_coef(k,j)*aos_grad_array(k,1)
mos_grad_array(j,2) += mo_coef(k,j)*aos_grad_array(k,2)
mos_grad_array(j,3) += mo_coef(k,j)*aos_grad_array(k,3)
mos_lapl_array(j,1) += mo_coef(k,j)*aos_lapl_array(k,1)
mos_lapl_array(j,2) += mo_coef(k,j)*aos_lapl_array(k,2)
mos_lapl_array(j,3) += mo_coef(k,j)*aos_lapl_array(k,3)
mos_array(j) += mo_coef(k,j) * aos_array(k)
mos_grad_array(j,1) += mo_coef(k,j) * aos_grad_array(k,1)
mos_grad_array(j,2) += mo_coef(k,j) * aos_grad_array(k,2)
mos_grad_array(j,3) += mo_coef(k,j) * aos_grad_array(k,3)
mos_lapl_array(j,1) += mo_coef(k,j) * aos_lapl_array(k,1)
mos_lapl_array(j,2) += mo_coef(k,j) * aos_lapl_array(k,2)
mos_lapl_array(j,3) += mo_coef(k,j) * aos_lapl_array(k,3)
enddo
enddo
end