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qmc-lttc/hydrogen.f90

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2021-01-03 18:45:58 +01:00
double precision function potential(r)
implicit none
double precision, intent(in) :: r(3)
potential = -1.d0 / dsqrt( r(1)*r(1) + r(2)*r(2) + r(3)*r(3) )
end function potential
double precision function psi(a, r)
implicit none
double precision, intent(in) :: a, r(3)
psi = dexp(-a * dsqrt( r(1)*r(1) + r(2)*r(2) + r(3)*r(3) ))
end function psi
double precision function kinetic(a,r)
implicit none
double precision, intent(in) :: a, r(3)
kinetic = -0.5d0 * (a*a - (2.d0*a) / &
dsqrt( r(1)*r(1) + r(2)*r(2) + r(3)*r(3) ) )
end function kinetic
double precision function e_loc(a,r)
implicit none
double precision, intent(in) :: a, r(3)
double precision, external :: kinetic, potential
e_loc = kinetic(a,r) + potential(r)
end function e_loc
2021-01-12 01:01:52 +01:00
subroutine drift(a,r,b)
implicit none
double precision, intent(in) :: a, r(3)
double precision, intent(out) :: b(3)
double precision :: ar_inv
ar_inv = -a / dsqrt(r(1)*r(1) + r(2)*r(2) + r(3)*r(3))
b(:) = r(:) * ar_inv
end subroutine drift