mirror of
https://github.com/TREX-CoE/irpjast.git
synced 2024-08-25 06:31:46 +02:00
207 lines
4.6 KiB
Fortran
207 lines
4.6 KiB
Fortran
integer function size_8(n)
|
|
implicit none
|
|
integer, intent(in) :: n
|
|
integer :: n8
|
|
|
|
n8 = ((n-1)/8+1) * 8
|
|
if (popcnt(n8) == 1) then
|
|
! Power of two, shift by 8
|
|
n8 = n8 + 8
|
|
endif
|
|
size_8 = n8
|
|
end
|
|
|
|
BEGIN_PROVIDER [ integer, nelec_8 ]
|
|
implicit none
|
|
integer, external :: size_8
|
|
nelec_8 = size_8(nelec)
|
|
END_PROVIDER
|
|
|
|
|
|
|
|
|
|
BEGIN_PROVIDER [ integer, nelec ]
|
|
implicit none
|
|
BEGIN_DOC
|
|
! Number of electrons
|
|
END_DOC
|
|
|
|
character*(32) :: buffer
|
|
integer, external :: iargc
|
|
if (iargc() == 0) then
|
|
nelec = 10
|
|
else
|
|
call getarg(1,buffer)
|
|
read(buffer,*)nelec
|
|
endif
|
|
|
|
END_PROVIDER
|
|
|
|
BEGIN_PROVIDER [ integer, nelec_up ]
|
|
implicit none
|
|
BEGIN_DOC
|
|
! Number of alpha and beta electrons
|
|
END_DOC
|
|
nelec_up = nelec/2
|
|
END_PROVIDER
|
|
|
|
|
|
BEGIN_PROVIDER [ double precision, elec_coord, (nelec, 3) ]
|
|
implicit none
|
|
BEGIN_DOC
|
|
! Electron coordinates
|
|
END_DOC
|
|
character(len=*), parameter :: FILE_NAME = "elec_coord.txt"
|
|
integer :: fu, rc, i, j
|
|
|
|
open(action='read', file=FILE_NAME, iostat=rc, newunit=fu)
|
|
|
|
do i = 1, nelec
|
|
read(fu, *) elec_coord(i, :)
|
|
end do
|
|
|
|
close(fu)
|
|
|
|
END_PROVIDER
|
|
|
|
BEGIN_PROVIDER [ double precision, elec_dist, (nelec, nelec) ]
|
|
implicit none
|
|
BEGIN_DOC
|
|
! e-e distance
|
|
END_DOC
|
|
integer :: i, j
|
|
double precision :: x, y, z
|
|
|
|
do j = 1, nelec
|
|
do i = 1, nelec
|
|
x = elec_coord(i, 1) - elec_coord(j, 1)
|
|
y = elec_coord(i, 2) - elec_coord(j, 2)
|
|
z = elec_coord(i, 3) - elec_coord(j, 3)
|
|
elec_dist(i, j) = dsqrt( x*x + y*y + z*z )
|
|
enddo
|
|
! elec_dist(j, j) = 1.d-10
|
|
enddo
|
|
END_PROVIDER
|
|
|
|
BEGIN_PROVIDER [double precision, asymp_jasb, (2)]
|
|
BEGIN_DOC
|
|
! Asymptotic component subtracted from J_ee
|
|
END_DOC
|
|
implicit none
|
|
integer :: i, p
|
|
double precision :: asym_one, x
|
|
|
|
asym_one = bord_vect(1) * kappa_inv / (1.0d0 + bord_vect(2) * kappa_inv)
|
|
asymp_jasb(:) = (/asym_one, 0.5d0 * asym_one/)
|
|
|
|
do i = 1, 2
|
|
x = kappa_inv
|
|
do p = 2, nbord
|
|
x = x * kappa_inv
|
|
asymp_jasb(i) = asymp_jasb(i) + bord_vect(p + 1) * x
|
|
end do
|
|
end do
|
|
|
|
END_PROVIDER
|
|
|
|
BEGIN_PROVIDER [double precision, factor_ee]
|
|
implicit none
|
|
BEGIN_DOC
|
|
! Electron-electron contribution to Jastrow factor
|
|
END_DOC
|
|
integer :: i, j, p, ipar
|
|
double precision :: pow_ser, x, spin_fact
|
|
|
|
factor_ee = 0.0d0
|
|
|
|
do j = 1, nelec
|
|
do i = 1, j - 1
|
|
x = rescale_ee(i, j)
|
|
pow_ser = 0.0d0
|
|
spin_fact = 1.0d0
|
|
ipar = 1
|
|
|
|
do p = 2, nbord
|
|
x = x * rescale_ee(i, j)
|
|
pow_ser = pow_ser + bord_vect(p + 1) * x
|
|
end do
|
|
|
|
if (j.le.nelec_up .or. i.gt.nelec_up) then
|
|
spin_fact = 0.5d0
|
|
ipar = 2
|
|
end if
|
|
|
|
factor_ee = factor_ee + spin_fact * bord_vect(1) * rescale_ee(i, j) &
|
|
/ (1.0d0 + bord_vect(2) * rescale_ee(i, j)) - asymp_jasb(ipar) + pow_ser
|
|
|
|
end do
|
|
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
|