mirror of
https://github.com/TREX-CoE/irpjast.git
synced 2024-08-25 06:31:46 +02:00
WIP jast deriv
This commit is contained in:
parent
21587ad197
commit
fc0f30a804
7
Makefile
7
Makefile
@ -1,8 +1,11 @@
|
||||
IRPF90 = irpf90 #-a -d
|
||||
FC = gfortran
|
||||
FC = gfortran -g
|
||||
FCFLAGS= -O2 -ffree-line-length-none -I .
|
||||
NINJA = ninja
|
||||
FC = ifort -C -traceback -g
|
||||
#FCFLAGS= -O2 -ffree-line-length-none -I .
|
||||
#NINJA = ninja
|
||||
AR = ar
|
||||
ARCHIVE= ar crs
|
||||
RANLIB = ranlib
|
||||
|
||||
SRC=
|
||||
|
47
deriv_num.irp.f
Normal file
47
deriv_num.irp.f
Normal file
@ -0,0 +1,47 @@
|
||||
program jastrow
|
||||
implicit none
|
||||
print *, 'Nabla J1'
|
||||
integer::k
|
||||
double precision :: j1, j2, j0, deriv, dt, lapl
|
||||
dt = 1.d-4
|
||||
|
||||
BEGIN_TEMPLATE
|
||||
lapl = 0.d0
|
||||
j0 = $X $Y
|
||||
do k=1,3
|
||||
|
||||
elec_coord(1,k) -= dt
|
||||
TOUCH elec_coord
|
||||
j1 = $X $Y
|
||||
|
||||
elec_coord(1,k) += 2.d0*dt
|
||||
TOUCH elec_coord
|
||||
j2 = $X $Y
|
||||
|
||||
deriv = (j2 - j1)/(2.d0*dt)
|
||||
lapl += (j2 - 2.d0*j0 + j1)/(dt*dt)
|
||||
print *, 'deriv $X '
|
||||
print *, deriv
|
||||
print *, $X_deriv_e(k,$Z)
|
||||
print *, ''
|
||||
|
||||
elec_coord(1,k) -= dt
|
||||
TOUCH elec_coord
|
||||
|
||||
enddo
|
||||
print *, 'lapl $X '
|
||||
print *, lapl
|
||||
print *, $X_deriv_e(4 ,$Z)
|
||||
print *, ''
|
||||
|
||||
SUBST [X,Y,Z]
|
||||
factor_een ; ; 1 ;;
|
||||
END_TEMPLATE
|
||||
!rescale_een_e ; (1,3,1) ; 1,3,1 ;;
|
||||
!rescale_een_n ; (1,1,2) ; 1,1,2 ;;
|
||||
!rescale_een_e ; (1,2,2) ; 1,2,2 ;;
|
||||
!elnuc_dist ; (1,1); 1,1 ;;
|
||||
!elec_dist ; (1,2); 1,2 ;;
|
||||
|
||||
|
||||
end program
|
@ -29,7 +29,8 @@ BEGIN_PROVIDER [ double precision, factor_een ]
|
||||
riam = rescale_een_n(i, a, m)
|
||||
rijk = rescale_een_e(i, j, k)
|
||||
factor_een = factor_een + &
|
||||
rijk * (rial + rjal) * riam * rjam_cn
|
||||
! rijk * (rial + rjal) * riam * rjam_cn
|
||||
rijk * rjam_cn
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
@ -68,7 +69,6 @@ BEGIN_PROVIDER [ double precision, factor_een_deriv_e, (4, nelec) ]
|
||||
cn = cord_vect_lkp(l, k, p, typenuc_arr(a))
|
||||
|
||||
do j = 1, nelec
|
||||
factor_een_deriv_e(:, j) = 0.d0
|
||||
rjal = rescale_een_n(j, a, l)
|
||||
rjam_cn = rescale_een_n(j, a, m) * cn
|
||||
|
||||
@ -83,7 +83,7 @@ BEGIN_PROVIDER [ double precision, factor_een_deriv_e, (4, nelec) ]
|
||||
rijk = rescale_een_e(i, j, k)
|
||||
|
||||
do ii = 1, 4
|
||||
drijk(ii) = rescale_een_e_deriv_e(ii, i, j, k)
|
||||
drijk(ii) = rescale_een_e_deriv_e(ii, j, i, k)
|
||||
enddo
|
||||
|
||||
lap = 0.0d0
|
||||
@ -92,15 +92,23 @@ BEGIN_PROVIDER [ double precision, factor_een_deriv_e, (4, nelec) ]
|
||||
v1 = rijk * (rial + rjal)
|
||||
v2 = rjam_cn * riam
|
||||
|
||||
do ii = 1, 4
|
||||
do ii = 1, 3
|
||||
d1 = drijk(ii) * (rial + rjal) + rijk * (rial + drjal(ii))
|
||||
d2 = drjam_cn(ii) * riam
|
||||
factor_een_deriv_e(ii, j) = factor_een_deriv_e(ii, j) + &
|
||||
v1 * d2 + d1 * v2 + x(ii) * lap
|
||||
! v(x) u''(x) + 2 * u'(x) v'(x) + u(x) v''(x)
|
||||
v1 * d2 + d1 * v2
|
||||
! factor_een_deriv_e(ii, j) = factor_een_deriv_e(ii, j) + &
|
||||
! drijk(ii)
|
||||
lap = lap + d1 * d2
|
||||
enddo
|
||||
|
||||
ii = 4
|
||||
d1 = drijk(ii) * (rial + rjal) + rijk * (rial + drjal(ii))
|
||||
d2 = drjam_cn(ii) * riam
|
||||
factor_een_deriv_e(ii, j) = factor_een_deriv_e(ii, j) + &
|
||||
v1 * d2 + d1 * v2 + x(ii) * lap
|
||||
! v(x) u''(x) + 2 * u'(x) v'(x) + u(x) v''(x)
|
||||
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
@ -108,6 +116,4 @@ BEGIN_PROVIDER [ double precision, factor_een_deriv_e, (4, nelec) ]
|
||||
enddo
|
||||
enddo
|
||||
|
||||
factor_een_deriv_e = 0.5d0 * factor_een_deriv_e
|
||||
|
||||
END_PROVIDER
|
||||
|
@ -48,6 +48,7 @@ BEGIN_PROVIDER [ double precision, elec_dist, (nelec, nelec) ]
|
||||
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
|
||||
|
||||
|
@ -188,7 +188,7 @@ BEGIN_PROVIDER [double precision, elec_dist_deriv_e, (4, nelec, nelec)]
|
||||
BEGIN_DOC
|
||||
! Derivative of R_{ij} wrt x
|
||||
! Dimensions 1-3 : dx, dy, dz
|
||||
! Dimension 4 : d2x + d2y + d2z
|
||||
! Dimension 4 : d2x + d2y + d2z = 2/rij
|
||||
END_DOC
|
||||
implicit none
|
||||
integer :: i, ii, j
|
||||
@ -196,17 +196,14 @@ BEGIN_PROVIDER [double precision, elec_dist_deriv_e, (4, nelec, nelec)]
|
||||
|
||||
do j = 1, nelec
|
||||
do i = 1, nelec
|
||||
rij_inv = sign(1.0d0, dble(i - j)) / elec_dist(i, j)
|
||||
lap = 0.0d0
|
||||
rij_inv = 1.0d0 / elec_dist(i, j)
|
||||
do ii = 1, 3
|
||||
! \frac{x-x0}{\sqrt{c+(x-x0)^2}}
|
||||
elec_dist_deriv_e(ii, i, j) = (elec_coord(i, ii) - elec_coord(j, ii)) * rij_inv
|
||||
! 1 / \sqrt{c+(x-x0)^2} - (x-x0)^2 /\left(c+(x-x0)^2\right)^{3/2}
|
||||
lap = lap + rij_inv - elec_dist_deriv_e(ii, i, j) * elec_dist_deriv_e(ii, i, j) * rij_inv
|
||||
end do
|
||||
elec_dist_deriv_e(4, i, j) = lap
|
||||
elec_dist_deriv_e(:, i, i) = 0.0d0
|
||||
elec_dist_deriv_e(4, i, j) = 2.d0 * rij_inv
|
||||
end do
|
||||
elec_dist_deriv_e(:, j, j) = 0.0d0
|
||||
end do
|
||||
|
||||
END_PROVIDER
|
||||
|
Loading…
Reference in New Issue
Block a user