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Gradient and Laplacian for total jastrow working

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This commit is contained in:
Panadestein 2020-12-17 16:44:15 +01:00
parent bcc68c6e81
commit 01126faa45
5 changed files with 73 additions and 6 deletions
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deriv_num
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4
deriv_num.irp.f
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@ -35,7 +35,7 @@ print *, $X_deriv_e(4, $Z)
print *, ''
SUBST [X, Y, Z]
factor_en ; ; 1;;
factor_ee ; ; 1;;
END_TEMPLATE
!factor_een ; ; 1;;
!rescale_een_e ; (1,3,1) ; 1,3,1 ;;
@ -43,6 +43,8 @@ END_TEMPLATE
!rescale_een_e ; (1, 2, 2) ; 1, 2, 2 ;;
!factor_en ; ; 1;;
!rescale_en ; (1, 2) ; 1, 2 ;;
!factor_ee ; ; 1;;
!rescale_ee ; (1, 2) ; 1, 2 ;;
!elnuc_dist ; (1,1); 1,1 ;;
!elec_dist ; (1,2); 1,2 ;;

67
electrons.irp.f
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@ -72,7 +72,6 @@ BEGIN_PROVIDER [double precision, asymp_jasb, (2)]
end do
END_PROVIDER
BEGIN_PROVIDER [double precision, factor_ee]
implicit none
@ -108,3 +107,69 @@ BEGIN_PROVIDER [double precision, factor_ee]
end do
END_PROVIDER
BEGIN_PROVIDER [double precision, factor_ee_deriv_e, (4, nelec) ]
implicit none
BEGIN_DOC
! Dimensions 1-3 : dx, dy, dz
! Dimension 4 : d2x + d2y + d2z
END_DOC
integer :: i, ii, j, p
double precision :: x, x_inv, y, den, invden, lap1, lap2, lap3, third, spin_fact
double precision, dimension(3) :: pow_ser_g
double precision, dimension(4) :: dx
factor_ee_deriv_e = 0.0d0
third = 1.0d0 / 3.0d0
do j = 1 , nelec
do i = 1, nelec
pow_ser_g = 0.0d0
spin_fact = 1.0d0
den = 1.0d0 + bord_vect(2) * rescale_ee(i, j)
invden = 1.0d0 / den
x_inv = 1.0d0 / (rescale_ee(i, j) + 1.0d-18)
do ii = 1, 4
dx(ii) = rescale_ee_deriv_e(ii, j, i)
enddo
if ((i.le.nelec_up .and. j.le.nelec_up) .or. &
(i.gt.nelec_up .and. j.gt.nelec_up)) then
spin_fact = 0.5d0
end if
lap1 = 0.0d0
lap2 = 0.0d0
lap3 = 0.0d0
do ii = 1, 3
x = rescale_ee(i, j)
do p = 2, nbord
! p a_{p+1} r[i,j]^(p-1)
y = p * bord_vect(p + 1) * x
pow_ser_g(ii) += y * dx(ii)
! (p-1) p a_{p+1} r[i,j]^(p-2) r'[i,j]^2
lap1 += (p - 1) * y * x_inv * dx(ii) * dx(ii)
! p a_{p+1} r[i,j]^(p-1) r''[i,j]
lap2 += y
x = x * rescale_ee(i, j)
end do
! (a1 (-2 a2 r'[i,j]^2+(1+a2 r[i,j]) r''[i,j]))/(1+a2 r[i,j])^3
lap3 += -2.0d0 * bord_vect(2) * dx(ii) * dx(ii)
! \frac{a1 * r'(i,j)}{(a2 * r(i,j)+1)^2}
factor_ee_deriv_e(ii, j) += spin_fact * bord_vect(1) &
* dx(ii) * invden * invden + pow_ser_g(ii)
enddo
ii = 4
lap2 *= dx(ii) * third
lap3 += den * dx(ii)
lap3 *= spin_fact * bord_vect(1) * invden * invden * invden
factor_ee_deriv_e(ii, j) += lap1 + lap2 + lap3
end do
end do
END_PROVIDER

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jastrow
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8
nuclei.irp.f
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@ -58,7 +58,7 @@ BEGIN_PROVIDER [double precision, factor_en]
BEGIN_DOC
! Electron-nuclei contribution to Jastrow factor
END_DOC
integer :: i, a, p, q
integer :: i, a, p
double precision :: pow_ser, x
factor_en = 0.0d0
@ -87,7 +87,7 @@ BEGIN_PROVIDER [double precision, factor_en_deriv_e, (4, nelec) ]
! Dimensions 1-3 : dx, dy, dz
! Dimension 4 : d2x + d2y + d2z
END_DOC
integer :: i, ii, a, p, q
integer :: i, ii, a, p
double precision :: x, x_inv, y, den, invden, lap1, lap2, lap3, third
double precision, dimension(3) :: pow_ser_g
double precision, dimension(4) :: dx
@ -100,6 +100,7 @@ BEGIN_PROVIDER [double precision, factor_en_deriv_e, (4, nelec) ]
pow_ser_g = 0.0d0
den = 1.0d0 + aord_vect(2, typenuc_arr(a)) * rescale_en(i, a)
invden = 1.0d0 / den
x_inv = 1.0d0 / rescale_en(i, a)
do ii = 1, 4
dx(ii) = rescale_en_deriv_e(ii, i, a)
@ -110,7 +111,6 @@ BEGIN_PROVIDER [double precision, factor_en_deriv_e, (4, nelec) ]
lap3 = 0.0d0
do ii = 1, 3
x = rescale_en(i, a)
x_inv = 1.0d0 / x
do p = 2, naord
! p a_{p+1} r[i,a]^(p-1)
y = p * aord_vect(p + 1, typenuc_arr(a)) * x
@ -133,7 +133,7 @@ BEGIN_PROVIDER [double precision, factor_en_deriv_e, (4, nelec) ]
ii = 4
lap2 *= dx(ii) * third
lap3 += den * dx(ii)
lap3 = lap3 * aord_vect(1, typenuc_arr(a)) * invden * invden * invden
lap3 *= aord_vect(1, typenuc_arr(a)) * invden * invden * invden
factor_en_deriv_e(ii, i) += lap1 + lap2 + lap3
end do