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Jee derivatives full (To be tested)
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6
Makefile
6
Makefile
@ -1,8 +1,8 @@
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IRPF90 = irpf90 --codelet=factor_een:100000
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IRPF90 = irpf90 #-a -d
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FC = gfortran
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FCFLAGS= -O2 -march=native -ffree-line-length-none -I .
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FCFLAGS= -O2 -ffree-line-length-none -I .
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NINJA = ninja
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ARCHIVE= ar crs
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AR = ar
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RANLIB = ranlib
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SRC=
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29
codelet_factor_een.f
Normal file
29
codelet_factor_een.f
Normal file
@ -0,0 +1,29 @@
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program codelet_factor_een
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implicit none
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integer :: i
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double precision :: ticks_0, ticks_1, cpu_0, cpu_1
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integer, parameter :: irp_imax = 100000
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call provide_factor_een
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double precision :: irp_rdtsc
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call cpu_time(cpu_0)
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ticks_0 = irp_rdtsc()
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do i=1,irp_imax
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call bld_factor_een
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enddo
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ticks_1 = irp_rdtsc()
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call cpu_time(cpu_1)
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print *, 'factor_een'
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print *, '-----------'
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print *, 'Cycles:'
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print *, (ticks_1-ticks_0)/dble(irp_imax)
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print *, 'Seconds:'
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print *, (cpu_1-cpu_0)/dble(irp_imax)
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end
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172
el_nuc_el.irp.f
172
el_nuc_el.irp.f
@ -1,120 +1,112 @@
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BEGIN_PROVIDER [ double precision, factor_een ]
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implicit none
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BEGIN_DOC
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!
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! ElectronE-electron-nuclei contribution to Jastrow factor
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END_DOC
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integer :: i,j,a,p,k,l,lmax,m
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integer :: i, j, a, p, k, l, lmax, m
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double precision :: riam, rjam_cn, rial, rjal, rijk
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double precision :: cn
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factor_een = 0.0d0
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do p=2,ncord
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do k=0,p-1
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if (k /= 0) then
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lmax = p-k
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else
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lmax = p-k-2
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endif
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do l=0,lmax
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if ( iand(p-k-l,1) == 1) then
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cycle
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do p = 2, ncord
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do k = 0, p - 1
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if (k /= 0) then
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lmax = p - k
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else
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lmax = p - k - 2
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endif
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m = (p-k-l)/2
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do a=1, nnuc
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cn = cord_vect_lkp(l,k,p,typenuc_arr(a))
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do j=1, nelec
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rjal = rescale_een_n(j,a,l)
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rjam_cn = rescale_een_n(j,a,m) * cn
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do i=1, j-1
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rial = rescale_een_n(i,a,l)
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riam = rescale_een_n(i,a,m)
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rijk = rescale_een_e(i,j,k)
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factor_een = factor_een + &
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rijk * (rial+rjal) * riam * rjam_cn
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enddo
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enddo
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do l = 0, lmax
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if ( iand(p - k - l, 1) == 1) cycle
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m = (p - k - l) / 2
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do a = 1, nnuc
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cn = cord_vect_lkp(l, k, p, typenuc_arr(a))
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do j = 1, nelec
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rjal = rescale_een_n(j, a, l)
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rjam_cn = rescale_een_n(j, a, m) * cn
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do i = 1, j - 1
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rial = rescale_een_n(i, a, l)
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riam = rescale_een_n(i, a, m)
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rijk = rescale_een_e(i, j, k)
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factor_een = factor_een + &
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rijk * (rial + rjal) * riam * rjam_cn
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enddo
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enddo
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enddo
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enddo
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enddo
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enddo
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, factor_een_deriv_e, (4,nelec) ]
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BEGIN_PROVIDER [ double precision, factor_een_deriv_e, (4, nelec) ]
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implicit none
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BEGIN_DOC
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! dimensions 1-3 : dx,dy,dz
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!
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! Rdimension 4 : d2x + d2y + d2z
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! Dimensions 1-3 : dx, dy, dz
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! Dimension 4 : d2x + d2y + d2z
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END_DOC
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integer :: i,j,a,p,k,l,lmax,m
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integer :: i, ii, j, a, p, k, l, lmax, m
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double precision :: riam, rjam_cn, rial, rjal, rijk
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double precision, dimension(4) :: driam, drjam_cn, drial, drjal, drijk
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double precision :: cn, v1, v2, l1, l2, d1, d2
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double precision, dimension(4) :: driam, drjam_cn, drial, drjal, drijk, x
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double precision :: cn, v1, v2, d1, d2, lap
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factor_een_deriv_e = 0.0d0
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do p=2,ncord
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do k=0,p-1
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if (k /= 0) then
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lmax = p-k
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else
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lmax = p-k-2
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endif
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do l=0,lmax
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if ( iand(p-k-l,1) == 1) then
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cycle
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do p = 2, ncord
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do k = 0 , p - 1
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if (k /= 0) then
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lmax = p - k
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else
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lmax = p - k - 2
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endif
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m = (p-k-l)/2
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do a=1, nnuc
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cn = cord_vect_lkp(l,k,p,typenuc_arr(a))
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do j=1, nelec
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rjal = rescale_een_n(j,a,l)
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rjam_cn = rescale_een_n(j,a,m) * cn
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do ii=1,4
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drjal(ii) = rescale_een_n_deriv_e(ii,j,a,l)
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drjam_cn(ii) = rescale_een_n_deriv_e(ii,j,a,m) * cn
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enddo
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factor_een_deriv_e(:,j) = 0.d0
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do i=1, nelec
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rial = rescale_een_n(i,a,l)
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riam = rescale_een_n(i,a,m)
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rijk = rescale_een_e(i,j,k)
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do ii=1,4
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drijk(ii) = rescale_een_e_deriv_e(ii,i,j,k)
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do l = 0, lmax
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if ( iand(p - k - l, 1) == 1) cycle
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m = (p - k - l) / 2
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do a = 1, nnuc
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cn = cord_vect_lkp(l, k, p, typenuc_arr(a))
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do j = 1, nelec
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factor_een_deriv_e(:, j) = 0.d0
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rjal = rescale_een_n(j, a, l)
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rjam_cn = rescale_een_n(j, a, m) * cn
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do ii = 1, 4
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drjal(ii) = rescale_een_n_deriv_e(ii, j, a, l)
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drjam_cn(ii) = rescale_een_n_deriv_e(ii, j, a, m) * cn
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enddo
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do i = 1, nelec
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rial = rescale_een_n(i, a, l)
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riam = rescale_een_n(i, a, m)
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rijk = rescale_een_e(i, j, k)
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do ii = 1, 4
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drijk(ii) = rescale_een_e_deriv_e(ii, i, j, k)
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enddo
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lap = 0.0d0
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x(1:3) = 0.0d0
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x(4) = 2.0d0
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v1 = rijk * (rial + rjal)
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v2 = rjam_cn * riam
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do ii = 1, 4
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d1 = drijk(ii) * (rial + rjal) + rijk * (rial + drjal(ii))
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d2 = drjam_cn(ii) * riam
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factor_een_deriv_e(ii, j) = factor_een_deriv_e(ii, j) + &
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v1 * d2 + d1 * v2 + x(ii) * lap
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lap = lap + d1 * d2
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enddo
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enddo
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enddo
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l1 = 0.d0
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l2 = 0.d0
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x(1:3) = 0.d0
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x(4) = 2.d0
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do ii=1,4
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v1 = rijk * (rial+rjal)
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v2 = rjam_cn * riam
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d1 = drijk(ii) * (rial+rjal) + rijk * (rial+drjal(ii))
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d2 = drjam_cn(ii) * riam
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l1 = l1 + drijk(ii) * (rial+drjal(ii))
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l2 = l2 + drjam_cn(ii) * riam
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factor_een_deriv_e(ii,j) = factor_een_deriv_e(ii,j) + &
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v1 * d2 + d1 * v2 + x(ii) * (l1 + l2)
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enddo
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factor_een_deriv_e(ii,j) = factor_een_deriv_e(ii,j) + &
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v1 * d2 + d1 * v2
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enddo
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enddo
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enddo
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enddo
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enddo
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enddo
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enddo
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enddo
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factor_een_deriv_e = 0.5d0 * factor_een_deriv_e
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END_PROVIDER
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BIN
irp_rdtsc.o
Normal file
BIN
irp_rdtsc.o
Normal file
Binary file not shown.
@ -7,11 +7,8 @@ BEGIN_PROVIDER [ double precision, jastrow_full ]
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print *, "J_ee = ", factor_ee
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print *, "J_en = ", factor_en
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print *, "J_enn_naive = ", factor_een_naive
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print *, "J_een = ", factor_een
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print *, "J = J_ee + J_en + J_een = ", factor_ee + factor_en + factor_een
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print *, "J = J_ee + J_en + J_een_naive = ", factor_ee + factor_en + factor_een_naive
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!print *, "J_enn_prog = ", factor_een_prog
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jastrow_full = dexp(factor_ee + factor_en + factor_een)
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@ -11,7 +11,7 @@ BEGIN_PROVIDER [ integer, typenuc ]
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&BEGIN_PROVIDER [integer, typenuc_arr, (nnuc)]
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implicit none
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BEGIN_DOC
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! Number of nuclei
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! Type of the nuclei
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END_DOC
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typenuc = 1
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typenuc_arr = (/1, 1/)
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14
orders.irp.f
14
orders.irp.f
@ -73,24 +73,24 @@ END_PROVIDER
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BEGIN_PROVIDER [ double precision, cord_vect_lkp, (0:ncord-1, 0:ncord-1, 2:ncord, typenuc) ]
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implicit none
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BEGIN_DOC
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!
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! Creates c-tensor with right order of the indexes p, k, l
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END_DOC
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integer :: alpha, l,k,p,lmax,cindex
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integer :: alpha, l, k, p, lmax, cindex
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cord_vect_lkp = 0.d0
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cord_vect_lkp = 0.0d0
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cindex = 0
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do alpha=1,typenuc
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do alpha = 1, typenuc
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do p = 2, ncord
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do k = p-1, 0, -1
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do k = p - 1, 0, -1
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if ( k /= 0 ) then
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lmax = p - k
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else
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lmax = p - k - 2
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end if
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do l = lmax, 0, -1
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if (iand(p-k-l,1) == 1) cycle
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if (iand(p - k - l, 1) == 1) cycle
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cindex = cindex + 1
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cord_vect_lkp(l,k,p,alpha) = cord_vect(cindex, alpha)
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cord_vect_lkp(l, k, p, alpha) = cord_vect(cindex, alpha)
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end do
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end do
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end do
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187
rescale.irp.f
187
rescale.irp.f
@ -22,9 +22,9 @@ BEGIN_PROVIDER [ double precision, rescale_ee, (nelec, nelec) ]
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integer :: i, j
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do j = 1, nelec
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do i = 1, nelec
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rescale_ee(i, j) = (1.0d0 - dexp(-kappa * elec_dist(i, j))) * kappa_inv
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enddo
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do i = 1, nelec
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rescale_ee(i, j) = (1.0d0 - dexp(-kappa * elec_dist(i, j))) * kappa_inv
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enddo
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enddo
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END_PROVIDER
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@ -36,9 +36,9 @@ BEGIN_PROVIDER [ double precision, rescale_en, (nelec, nnuc) ]
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integer :: i, j
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do j = 1, nnuc
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do i = 1, nelec
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rescale_en(i, j) = (1.d0 - dexp(-kappa * elnuc_dist(i, j))) * kappa_inv
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enddo
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do i = 1, nelec
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rescale_en(i, j) = (1.d0 - dexp(-kappa * elnuc_dist(i, j))) * kappa_inv
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enddo
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enddo
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END_PROVIDER
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@ -50,27 +50,25 @@ BEGIN_PROVIDER [double precision, rescale_een_e, (nelec, nelec, 0:ncord)]
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integer :: i, j, l
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double precision :: kappa_l
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do l=0,ncord
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kappa_l = -dble(l) * kappa
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do j = 1, nelec
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do i = 1, nelec
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rescale_een_e(i, j, l) = kappa_l * elec_dist(i, j)
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do l = 0, ncord
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kappa_l = -dble(l) * kappa
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do j = 1, nelec
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do i = 1, nelec
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rescale_een_e(i, j, l) = kappa_l * elec_dist(i, j)
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enddo
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enddo
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enddo
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enddo
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! More efficient to compute the exp of array than to do it in the loops
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rescale_een_e = dexp(rescale_een_e)
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! Later we use a formula looping on i and j=1->j-1. We need to set Rjj=0 to
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! enable looping of j=1,nelec do l=0,ncord
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do l=0,ncord
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do j=1,nelec
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rescale_een_e(j, j, l) = 0.d0
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enddo
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do l = 0, ncord
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do j = 1, nelec
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rescale_een_e(j, j, l) = 0.d0
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [double precision, rescale_een_n, (4, nelec, nnuc, 0:ncord)]
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BEGIN_PROVIDER [double precision, rescale_een_n, (nelec, nnuc, 0:ncord)]
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implicit none
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BEGIN_DOC
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! R = exp(-kappa r) for electron-electron for $J_{een}$
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@ -78,43 +76,138 @@ BEGIN_PROVIDER [double precision, rescale_een_n, (4, nelec, nnuc, 0:ncord)]
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integer :: i, j, l
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double precision :: kappa_l
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do l=0,ncord
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kappa_l = - dble(l) * kappa
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do j = 1, nnuc
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do i = 1, nelec
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rescale_een_n(i, j, l) = kappa_l * elnuc_dist(i, j)
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enddo
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enddo
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do l = 0, ncord
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kappa_l = - dble(l) * kappa
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do j = 1, nnuc
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do i = 1, nelec
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rescale_een_n(i, j, l) = kappa_l * elnuc_dist(i, j)
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enddo
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enddo
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enddo
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rescale_een_n = dexp(rescale_een_n)
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END_PROVIDER
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BEGIN_PROVIDER [double precision, rescale_een_n_deriv_e, (4,nelec, nnuc, 0:ncord)]
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BEGIN_PROVIDER [double precision, rescale_een_n_deriv_e, (4, nelec, nnuc, 0:ncord)]
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implicit none
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BEGIN_DOC
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! R = exp(-kappa r) for electron-electron for $J_{een}$
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! Derivative of the scaled distance J_{een} wrt R_{ia}
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END_DOC
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integer :: i, j, l
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integer :: i, ii, j, l, a
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double precision :: kappa_l
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do l=0,ncord
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kappa_l = - dble(l) * kappa
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do j = 1, nnuc
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do i = 1, nelec
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do ii=1,4
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rescale_een_n_deriv_e(ii, i, j, l) = &
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kappa_l * elnuc_dist_deriv_e(ii,i,j)
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do l = 0, ncord
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kappa_l = - dble(l) * kappa
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do a = 1, nnuc
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do i = 1, nelec
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! r'(x) \lor r''(x)
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do ii = 1, 4
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rescale_een_n_deriv_e(ii, i, a, l) = &
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kappa_l * elnuc_dist_deriv_e(ii, i, a)
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enddo
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! \left(r''(x)+r'(x)^2\right)
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rescale_een_n_deriv_e(4, i, a, l) = rescale_een_n_deriv_e(4, i, a, l) + &
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rescale_een_n_deriv_e(1, i, a, l) * rescale_een_n_deriv_e(1, i, a, l) + &
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rescale_een_n_deriv_e(2, i, a, l) * rescale_een_n_deriv_e(2, i, a, l) + &
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rescale_een_n_deriv_e(3, i, a, l) * rescale_een_n_deriv_e(3, i, a, l)
|
||||
|
||||
! \times e^{r(x)}
|
||||
do ii = 1, 4
|
||||
rescale_een_n_deriv_e(ii, i, a, l) = &
|
||||
rescale_een_n_deriv_e(ii, i, a, l) * rescale_een_n(i, a, l)
|
||||
enddo
|
||||
enddo
|
||||
rescale_een_n_deriv_e(4, i, j, l) = rescale_een_n_deriv_e(4, i, j, l) + &
|
||||
rescale_een_n_deriv_e(1, i, j, l) * rescale_een_n_deriv_e(1, i, j, l) + &
|
||||
rescale_een_n_deriv_e(2, i, j, l) * rescale_een_n_deriv_e(2, i, j, l) + &
|
||||
rescale_een_n_deriv_e(3, i, j, l) * rescale_een_n_deriv_e(3, i, j, l)
|
||||
do ii=1,4
|
||||
rescale_een_n_deriv_e(ii, i, j, l) = &
|
||||
rescale_een_n_deriv_e(ii,i,j, l) * rescale_een_n(i, j, l)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [double precision, elnuc_dist_deriv_e, (4, nelec, nnuc)]
|
||||
BEGIN_DOC
|
||||
! Derivative of R_{ia} wrt x
|
||||
! Dimensions 1-3 : dx, dy, dz
|
||||
! Dimension 4 : d2x + d2y + d2z
|
||||
END_DOC
|
||||
implicit none
|
||||
integer :: i, ii, a
|
||||
double precision :: ria_inv, lap
|
||||
|
||||
do a = 1, nnuc
|
||||
do i = 1, nelec
|
||||
ria_inv = 1.0d0 / elnuc_dist(i, a)
|
||||
lap = 0.0d0
|
||||
do ii = 1, 3
|
||||
elnuc_dist_deriv_e(ii, i, a) = (elec_coord(i, ii) - nuc_coord(a, ii)) * ria_inv
|
||||
lap = ria_inv - elnuc_dist_deriv_e(ii, i, a) * elnuc_dist_deriv_e(ii, i, a) * ria_inv
|
||||
end do
|
||||
elnuc_dist_deriv_e(4, i, a) = lap
|
||||
end do
|
||||
end do
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [double precision, rescale_een_e_deriv_e, (4, nelec, nelec, 0:ncord)]
|
||||
BEGIN_DOC
|
||||
! Derivative of the scaled distance J_{een} wrt R_{ia}
|
||||
END_DOC
|
||||
implicit none
|
||||
|
||||
integer :: i, ii, j, l
|
||||
double precision :: kappa_l
|
||||
|
||||
do l = 0, ncord
|
||||
kappa_l = - dble(l) * kappa
|
||||
do j = 1, nelec
|
||||
do i = 1, nelec
|
||||
! r'(x) \lor r''(x)
|
||||
do ii = 1, 4
|
||||
rescale_een_e_deriv_e(ii, i, j, l) = &
|
||||
kappa_l * elec_dist_deriv_e(ii, i, j)
|
||||
enddo
|
||||
|
||||
! \left(r''(x)+r'(x)^2\right)
|
||||
rescale_een_e_deriv_e(4, i, j, l) = rescale_een_e_deriv_e(4, i, j, l) + &
|
||||
rescale_een_e_deriv_e(1, i, j, l) * rescale_een_e_deriv_e(1, i, j, l) + &
|
||||
rescale_een_e_deriv_e(2, i, j, l) * rescale_een_e_deriv_e(2, i, j, l) + &
|
||||
rescale_een_e_deriv_e(3, i, j, l) * rescale_een_e_deriv_e(3, i, j, l)
|
||||
|
||||
! \times e^{r(x)}
|
||||
do ii = 1, 4
|
||||
rescale_een_e_deriv_e(ii, i, j, l) = &
|
||||
rescale_een_e_deriv_e(ii, i, j, l) * rescale_een_e(i, j, l)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
END_PROVIDER
|
||||
|
||||
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
|
||||
END_DOC
|
||||
implicit none
|
||||
integer :: i, ii, j
|
||||
double precision :: rij_inv, lap
|
||||
|
||||
do j = 1, nnuc
|
||||
do i = 1, nelec
|
||||
rij_inv = 1.0d0 / elec_dist(i, j)
|
||||
lap = 0.0d0
|
||||
do ii = 1, 3
|
||||
elec_dist_deriv_e(ii, i, j) = (elec_coord(i, ii) - elec_coord(j, ii)) * rij_inv
|
||||
lap = rij_inv - elec_dist_deriv_e(ii, i, j) * elec_dist_deriv_e(ii, i, j) * rij_inv
|
||||
end do
|
||||
elnuc_dist_deriv_e(4, i, j) = lap
|
||||
end do
|
||||
end do
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
Loading…
Reference in New Issue
Block a user