mirror of https://gitlab.com/scemama/eplf
404 lines
10 KiB
Fortran
404 lines
10 KiB
Fortran
BEGIN_PROVIDER [ real, eplf_gamma ]
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implicit none
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BEGIN_DOC
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! Value of the gaussian for the EPLF
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END_DOC
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real :: eps
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eps = -real(dlog(tiny(1.d0)))
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eplf_gamma = density_p**(2./3.) * 100.*eps
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, ao_eplf_integral_matrix, (ao_num,ao_num) ]
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implicit none
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BEGIN_DOC
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! Array of all the <chi_i chi_j | exp(-gamma r^2)> for EPLF
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END_DOC
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integer :: i, j
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double precision :: ao_eplf_integral
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do i=1,ao_num
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do j=i,ao_num
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ao_eplf_integral_matrix(j,i) = ao_eplf_integral(j,i,eplf_gamma,point)
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ao_eplf_integral_matrix(i,j) = ao_eplf_integral_matrix(j,i)
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, mo_eplf_integral_matrix, (mo_num,mo_num) ]
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implicit none
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BEGIN_DOC
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! Array of all the <chi_i chi_j | exp(-gamma r^2)> for EPLF
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END_DOC
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integer :: i, j, k, l
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double precision :: t
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PROVIDE ao_eplf_integral_matrix
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PROVIDE mo_coef
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do i=1,mo_num
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do j=i,mo_num
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mo_eplf_integral_matrix(j,i) = 0.
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enddo
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do k=1,ao_num
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if (abs(mo_coef(k,i)) /= 0.) then
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do l=1,ao_num
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t = mo_coef(k,i)*ao_eplf_integral_matrix(l,k)
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if (abs(ao_eplf_integral_matrix(l,k))>1.d-16) then
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do j=i,mo_num
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mo_eplf_integral_matrix(j,i) = mo_eplf_integral_matrix(j,i) + &
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t*mo_coef_transp(j,l)
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enddo
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endif
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enddo
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endif
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enddo
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enddo
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do i=1,mo_num
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do j=i+1,mo_num
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mo_eplf_integral_matrix(i,j) = mo_eplf_integral_matrix(j,i)
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, eplf_up_up ]
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&BEGIN_PROVIDER [ double precision, eplf_up_dn ]
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implicit none
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BEGIN_DOC
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! Value of the d_upup and d_updn quantities needed for EPLF
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END_DOC
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integer :: i, j, k, l, m, n
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double precision :: thr
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thr = 1.d-12 / eplf_gamma
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eplf_up_up = 0.
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eplf_up_dn = 0.
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PROVIDE mo_coef_transp
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do j=1,elec_beta_num
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do i=1,elec_beta_num
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eplf_up_up = eplf_up_up + 2.d0*mo_value_p(i)* ( &
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mo_value_p(i)*mo_eplf_integral_matrix(j,j) - &
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mo_value_p(j)*mo_eplf_integral_matrix(i,j) )
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enddo
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do i=elec_beta_num+1,elec_alpha_num
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eplf_up_up = eplf_up_up + mo_value_p(i)* ( &
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mo_value_p(i)*mo_eplf_integral_matrix(j,j) - &
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mo_value_p(j)*mo_eplf_integral_matrix(i,j) )
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enddo
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enddo
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do j=elec_beta_num+1,elec_alpha_num
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do i=1,elec_alpha_num
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eplf_up_up = eplf_up_up + mo_value_p(i)* ( &
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mo_value_p(i)*mo_eplf_integral_matrix(j,j) - &
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mo_value_p(j)*mo_eplf_integral_matrix(i,j) )
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enddo
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enddo
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do j=1,elec_beta_num
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do i=1,elec_alpha_num
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eplf_up_dn = eplf_up_dn + mo_value_p(i)**2 * &
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mo_eplf_integral_matrix(j,j)
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enddo
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enddo
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eplf_up_dn = 2.d0*eplf_up_dn
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END_PROVIDER
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BEGIN_PROVIDER [ real, eplf_value ]
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implicit none
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BEGIN_DOC
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! Value of the EPLF at the current point.
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END_DOC
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double precision :: aa, ab
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double precision, parameter :: eps = tiny(1.d0)
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aa = eplf_up_up
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ab = eplf_up_dn
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if ( (aa > 0.d0).and.(ab > 0.d0) ) then
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aa = min(1.d0,aa)
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ab = min(1.d0,ab)
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aa = -(dlog(aa)/eplf_gamma)
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ab = -(dlog(ab)/eplf_gamma)
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aa = dsqrt(aa)
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ab = dsqrt(ab)
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eplf_value = (aa-ab)/(aa+ab+eps)
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else
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eplf_value = 0.d0
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endif
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END_PROVIDER
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double precision function ao_eplf_integral_primitive_oneD_numeric(a,xa,i,b,xb,j,gmma,xr)
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implicit none
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include 'constants.F'
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real, intent(in) :: a,b,gmma ! Exponents
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real, intent(in) :: xa,xb,xr ! Centers
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integer, intent(in) :: i,j ! Powers of xa and xb
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integer,parameter :: Npoints=10000
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real :: x, xmin, xmax, dx
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ASSERT (a>0.)
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ASSERT (b>0.)
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ASSERT (i>=0)
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ASSERT (j>=0)
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xmin = min(xa,xb)
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xmax = max(xa,xb)
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xmin = min(xmin,xr) - 10.
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xmax = max(xmax,xr) + 10.
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dx = (xmax-xmin)/real(Npoints)
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real :: dtemp
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dtemp = 0.
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x = xmin
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integer :: k
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do k=1,Npoints
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dtemp = dtemp + &
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(x-xa)**i * (x-xb)**j * exp(-(a*(x-xa)**2+b*(x-xb)**2+gmma*(x-xr)**2))
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x = x+dx
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enddo
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ao_eplf_integral_primitive_oneD_numeric = dtemp*dx
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end function
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double precision function ao_eplf_integral_numeric(i,j,gmma,center)
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implicit none
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integer, intent(in) :: i, j
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integer :: p,q,k
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double precision :: integral
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double precision :: ao_eplf_integral_primitive_oneD_numeric
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real :: gmma, center(3), c
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ao_eplf_integral_numeric = 0.
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do q=1,ao_prim_num(j)
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do p=1,ao_prim_num(i)
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c = ao_coef(p,i)*ao_coef(q,j)
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integral = &
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ao_eplf_integral_primitive_oneD_numeric( &
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ao_expo(p,i), &
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nucl_coord(ao_nucl(i),1), &
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ao_power(i,1), &
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ao_expo(q,j), &
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nucl_coord(ao_nucl(j),1), &
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ao_power(j,1), &
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gmma, &
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center(1)) * &
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ao_eplf_integral_primitive_oneD_numeric( &
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ao_expo(p,i), &
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nucl_coord(ao_nucl(i),2), &
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ao_power(i,2), &
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ao_expo(q,j), &
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nucl_coord(ao_nucl(j),2), &
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ao_power(j,2), &
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gmma, &
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center(2)) * &
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ao_eplf_integral_primitive_oneD_numeric( &
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ao_expo(p,i), &
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nucl_coord(ao_nucl(i),3), &
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ao_power(i,3), &
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ao_expo(q,j), &
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nucl_coord(ao_nucl(j),3), &
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ao_power(j,3), &
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gmma, &
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center(3))
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ao_eplf_integral_numeric = ao_eplf_integral_numeric + c*integral
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enddo
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enddo
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end function
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double precision function ao_eplf_integral_primitive_oneD2(a,xa,i,b,xb,j,gmma,xr)
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implicit none
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include 'constants.F'
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real, intent(in) :: a,b,gmma ! Exponents
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real, intent(in) :: xa,xb,xr ! Centers
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integer, intent(in) :: i,j ! Powers of xa and xb
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integer :: ii, jj, kk, ll
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real :: xp1,xp
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real :: p1,p
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double precision :: S(0:i+1,0:j+1)
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double precision :: inv_p, di(max(i,j)), dj(j), c, c1
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ASSERT (a>0.)
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ASSERT (b>0.)
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ASSERT (i>=0)
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ASSERT (j>=0)
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! Gaussian product
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call gaussian_product(a,xa,b,xb,c1,p1,xp1)
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call gaussian_product(p1,xp1,gmma,xr,c,p,xp)
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inv_p = 1.d0/p
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S(0,0) = dsqrt(pi*inv_p)*c*c1
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! Obara-Saika recursion
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do ii=1,max(i,j)
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di(ii) = 0.5d0*inv_p*dble(ii)
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enddo
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S(1,0) = (xp-xa) * S(0,0)
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if (i>1) then
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do ii=1,i-1
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S(ii+1,0) = (xp-xa) * S(ii,0) + di(ii)*S(ii-1,0)
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enddo
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endif
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S(0,1) = (xp-xb) * S(0,0)
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if (j>1) then
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do jj=1,j-1
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S(0,jj+1) = (xp-xb) * S(0,jj) + di(jj)*S(0,jj-1)
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enddo
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endif
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do jj=1,j
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S(1,jj) = (xp-xa) * S(0,jj) + di(jj) * S(0,jj-1)
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do ii=2,i
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S(ii,jj) = (xp-xa) * S(ii-1,jj) + di(ii-1) * S(ii-2,jj) + di(jj) * S(ii-1,jj-1)
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enddo
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enddo
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ao_eplf_integral_primitive_oneD2 = S(i,j)
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end function
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double precision function ao_eplf_integral_primitive_oneD(a,xa,i,b,xb,j,gmma,xr)
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implicit none
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include 'constants.F'
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real, intent(in) :: a,b,gmma ! Exponents
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real, intent(in) :: xa,xb,xr ! Centers
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integer, intent(in) :: i,j ! Powers of xa and xb
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integer :: ii, jj, kk, ll
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real :: xp1,xp
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real :: p1,p
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double precision :: S00, xpa, xpb
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double precision :: inv_p,c,c1
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double precision :: ObaraS
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ASSERT (a>0.)
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ASSERT (b>0.)
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ASSERT (i>=0)
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ASSERT (j>=0)
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! Gaussian product
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call gaussian_product(a,xa,b,xb,c1,p1,xp1)
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call gaussian_product(p1,xp1,gmma,xr,c,p,xp)
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inv_p = 1.d0/p
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S00 = dsqrt(pi*inv_p)*c*c1
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xpa = xp-xa
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xpb = xp-xb
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ao_eplf_integral_primitive_oneD = ObaraS(i,j,xpa,xpb,inv_p,S00)
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end function
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recursive double precision function ObaraS(i,j,xpa,xpb,inv_p,S00) result(res)
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implicit none
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integer, intent(in) :: i, j
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double precision, intent(in) :: xpa, xpb, inv_p
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double precision,intent(in) :: S00
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if (i == 0) then
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if (j == 0) then
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res = S00
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else ! (j>0)
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res = xpb*ObaraS(0,j-1,xpa,xpb,inv_p,S00)
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if (j>1) then
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res = res + 0.5d0*dble(j-1)*inv_p*ObaraS(0,j-2,xpa,xpb,inv_p,S00)
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endif
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endif ! (i==0).and.(j>0)
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else ! (i>0)
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if (j==0) then
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res = xpa*ObaraS(i-1,0,xpa,xpb,inv_p,S00)
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if (i>1) then
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res = res + 0.5d0*dble(i-1)*inv_p*ObaraS(i-2,0,xpa,xpb,inv_p,S00)
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endif
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else ! (i>0).and.(j>0)
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res = xpa * ObaraS(i-1,j,xpa,xpb,inv_p,S00)
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if (i>1) then
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res = res + 0.5d0*dble(i-1)*inv_p*ObaraS(i-2,j,xpa,xpb,inv_p,S00)
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endif
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res = res + 0.5d0*dble(j)*inv_p*ObaraS(i-1,j-1,xpa,xpb,inv_p,S00)
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endif ! (i>0).and.(j>0)
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endif ! (i>0)
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end function
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double precision function ao_eplf_integral(i,j,gmma,center)
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implicit none
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integer, intent(in) :: i, j
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integer :: p,q,k
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double precision :: integral
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double precision :: ao_eplf_integral_primitive_oneD
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real :: gmma, center(3)
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ASSERT(i>0)
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ASSERT(j>0)
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ASSERT(i<=ao_num)
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ASSERT(j<=ao_num)
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ao_eplf_integral = 0.
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do q=1,ao_prim_num(j)
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do p=1,ao_prim_num(i)
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integral = &
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ao_eplf_integral_primitive_oneD( &
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ao_expo(p,i), &
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nucl_coord(ao_nucl(i),1), &
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ao_power(i,1), &
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ao_expo(q,j), &
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nucl_coord(ao_nucl(j),1), &
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ao_power(j,1), &
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gmma, &
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center(1)) * &
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ao_eplf_integral_primitive_oneD( &
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ao_expo(p,i), &
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nucl_coord(ao_nucl(i),2), &
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ao_power(i,2), &
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ao_expo(q,j), &
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nucl_coord(ao_nucl(j),2), &
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ao_power(j,2), &
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gmma, &
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center(2)) * &
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ao_eplf_integral_primitive_oneD( &
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ao_expo(p,i), &
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nucl_coord(ao_nucl(i),3), &
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ao_power(i,3), &
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ao_expo(q,j), &
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nucl_coord(ao_nucl(j),3), &
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ao_power(j,3), &
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gmma, &
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center(3))
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ao_eplf_integral = ao_eplf_integral + integral*ao_coef(p,i)*ao_coef(q,j)
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enddo
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enddo
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end function
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double precision function mo_eplf_integral(i,j)
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implicit none
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integer :: i, j, k, l
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PROVIDE ao_eplf_integral_matrix
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PROVIDE mo_coef
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mo_eplf_integral = 0.d0
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do k=1,ao_num
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if (mo_coef(k,i) /= 0.) then
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do l=1,ao_num
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mo_eplf_integral = mo_eplf_integral + &
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mo_coef(k,i)*mo_coef(l,j)*ao_eplf_integral_matrix(k,l)
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enddo
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endif
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enddo
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end function
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