diff --git a/Makefile b/Makefile index 6cec241..24b8b55 100644 --- a/Makefile +++ b/Makefile @@ -1,8 +1,8 @@ -IRPF90 = irpf90 --codelet=factor_een:100000 +IRPF90 = irpf90 #-a -d FC = gfortran -FCFLAGS= -O2 -march=native -ffree-line-length-none -I . +FCFLAGS= -O2 -ffree-line-length-none -I . NINJA = ninja -ARCHIVE= ar crs +AR = ar RANLIB = ranlib SRC= diff --git a/codelet_factor_een.f b/codelet_factor_een.f new file mode 100644 index 0000000..cc2b1e6 --- /dev/null +++ b/codelet_factor_een.f @@ -0,0 +1,29 @@ + +program codelet_factor_een + implicit none + integer :: i + double precision :: ticks_0, ticks_1, cpu_0, cpu_1 + integer, parameter :: irp_imax = 100000 + + + + call provide_factor_een + + double precision :: irp_rdtsc + + call cpu_time(cpu_0) + ticks_0 = irp_rdtsc() + do i=1,irp_imax + call bld_factor_een + enddo + ticks_1 = irp_rdtsc() + call cpu_time(cpu_1) + print *, 'factor_een' + print *, '-----------' + print *, 'Cycles:' + print *, (ticks_1-ticks_0)/dble(irp_imax) + print *, 'Seconds:' + print *, (cpu_1-cpu_0)/dble(irp_imax) +end + + \ No newline at end of file diff --git a/el_nuc_el.irp.f b/el_nuc_el.irp.f index 038c4fc..38ceafa 100644 --- a/el_nuc_el.irp.f +++ b/el_nuc_el.irp.f @@ -1,120 +1,112 @@ BEGIN_PROVIDER [ double precision, factor_een ] implicit none BEGIN_DOC - ! + ! ElectronE-electron-nuclei contribution to Jastrow factor END_DOC - integer :: i,j,a,p,k,l,lmax,m + integer :: i, j, a, p, k, l, lmax, m double precision :: riam, rjam_cn, rial, rjal, rijk double precision :: cn factor_een = 0.0d0 - do p=2,ncord - do k=0,p-1 - if (k /= 0) then - lmax = p-k - else - lmax = p-k-2 - endif - - do l=0,lmax - if ( iand(p-k-l,1) == 1) then - cycle + do p = 2, ncord + do k = 0, p - 1 + if (k /= 0) then + lmax = p - k + else + lmax = p - k - 2 endif - m = (p-k-l)/2 - - do a=1, nnuc - cn = cord_vect_lkp(l,k,p,typenuc_arr(a)) - do j=1, nelec - rjal = rescale_een_n(j,a,l) - rjam_cn = rescale_een_n(j,a,m) * cn - do i=1, j-1 - rial = rescale_een_n(i,a,l) - riam = rescale_een_n(i,a,m) - rijk = rescale_een_e(i,j,k) - factor_een = factor_een + & - rijk * (rial+rjal) * riam * rjam_cn - enddo - enddo + do l = 0, lmax + if ( iand(p - k - l, 1) == 1) cycle + m = (p - k - l) / 2 + do a = 1, nnuc + cn = cord_vect_lkp(l, k, p, typenuc_arr(a)) + do j = 1, nelec + rjal = rescale_een_n(j, a, l) + rjam_cn = rescale_een_n(j, a, m) * cn + do i = 1, j - 1 + rial = rescale_een_n(i, a, l) + riam = rescale_een_n(i, a, m) + rijk = rescale_een_e(i, j, k) + factor_een = factor_een + & + rijk * (rial + rjal) * riam * rjam_cn + enddo + enddo + enddo enddo - - enddo - enddo + enddo enddo END_PROVIDER -BEGIN_PROVIDER [ double precision, factor_een_deriv_e, (4,nelec) ] +BEGIN_PROVIDER [ double precision, factor_een_deriv_e, (4, nelec) ] implicit none BEGIN_DOC - ! dimensions 1-3 : dx,dy,dz - ! - ! Rdimension 4 : d2x + d2y + d2z + ! Dimensions 1-3 : dx, dy, dz + ! Dimension 4 : d2x + d2y + d2z END_DOC - integer :: i,j,a,p,k,l,lmax,m + integer :: i, ii, j, a, p, k, l, lmax, m double precision :: riam, rjam_cn, rial, rjal, rijk - double precision, dimension(4) :: driam, drjam_cn, drial, drjal, drijk - double precision :: cn, v1, v2, l1, l2, d1, d2 + double precision, dimension(4) :: driam, drjam_cn, drial, drjal, drijk, x + double precision :: cn, v1, v2, d1, d2, lap factor_een_deriv_e = 0.0d0 - do p=2,ncord - do k=0,p-1 - if (k /= 0) then - lmax = p-k - else - lmax = p-k-2 - endif - - do l=0,lmax - if ( iand(p-k-l,1) == 1) then - cycle + do p = 2, ncord + do k = 0 , p - 1 + if (k /= 0) then + lmax = p - k + else + lmax = p - k - 2 endif - m = (p-k-l)/2 - do a=1, nnuc - cn = cord_vect_lkp(l,k,p,typenuc_arr(a)) - do j=1, nelec - rjal = rescale_een_n(j,a,l) - rjam_cn = rescale_een_n(j,a,m) * cn - do ii=1,4 - drjal(ii) = rescale_een_n_deriv_e(ii,j,a,l) - drjam_cn(ii) = rescale_een_n_deriv_e(ii,j,a,m) * cn - enddo - factor_een_deriv_e(:,j) = 0.d0 - do i=1, nelec - rial = rescale_een_n(i,a,l) - riam = rescale_een_n(i,a,m) - rijk = rescale_een_e(i,j,k) - do ii=1,4 - drijk(ii) = rescale_een_e_deriv_e(ii,i,j,k) + do l = 0, lmax + if ( iand(p - k - l, 1) == 1) cycle + m = (p - k - l) / 2 + + do a = 1, nnuc + 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 + + do ii = 1, 4 + drjal(ii) = rescale_een_n_deriv_e(ii, j, a, l) + drjam_cn(ii) = rescale_een_n_deriv_e(ii, j, a, m) * cn + enddo + + do i = 1, nelec + rial = rescale_een_n(i, a, l) + riam = rescale_een_n(i, a, m) + rijk = rescale_een_e(i, j, k) + + do ii = 1, 4 + drijk(ii) = rescale_een_e_deriv_e(ii, i, j, k) + enddo + + lap = 0.0d0 + x(1:3) = 0.0d0 + x(4) = 2.0d0 + v1 = rijk * (rial + rjal) + v2 = rjam_cn * riam + + do ii = 1, 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 + lap = lap + d1 * d2 + enddo + + enddo enddo - l1 = 0.d0 - l2 = 0.d0 - x(1:3) = 0.d0 - x(4) = 2.d0 - do ii=1,4 - v1 = rijk * (rial+rjal) - v2 = rjam_cn * riam - - d1 = drijk(ii) * (rial+rjal) + rijk * (rial+drjal(ii)) - d2 = drjam_cn(ii) * riam - - l1 = l1 + drijk(ii) * (rial+drjal(ii)) - l2 = l2 + drjam_cn(ii) * riam - - factor_een_deriv_e(ii,j) = factor_een_deriv_e(ii,j) + & - v1 * d2 + d1 * v2 + x(ii) * (l1 + l2) - enddo - factor_een_deriv_e(ii,j) = factor_een_deriv_e(ii,j) + & - v1 * d2 + d1 * v2 - enddo - enddo + enddo enddo - - enddo - enddo + enddo enddo + factor_een_deriv_e = 0.5d0 * factor_een_deriv_e END_PROVIDER diff --git a/irp_rdtsc.o b/irp_rdtsc.o new file mode 100644 index 0000000..e6a033a Binary files /dev/null and b/irp_rdtsc.o differ diff --git a/jastrow b/jastrow new file mode 100755 index 0000000..b57da1c Binary files /dev/null and b/jastrow differ diff --git a/jastrow_provider.irp.f b/jastrow_provider.irp.f index 070381a..1a65d05 100644 --- a/jastrow_provider.irp.f +++ b/jastrow_provider.irp.f @@ -7,11 +7,8 @@ BEGIN_PROVIDER [ double precision, jastrow_full ] print *, "J_ee = ", factor_ee print *, "J_en = ", factor_en - print *, "J_enn_naive = ", factor_een_naive print *, "J_een = ", factor_een print *, "J = J_ee + J_en + J_een = ", factor_ee + factor_en + factor_een - print *, "J = J_ee + J_en + J_een_naive = ", factor_ee + factor_en + factor_een_naive - !print *, "J_enn_prog = ", factor_een_prog jastrow_full = dexp(factor_ee + factor_en + factor_een) diff --git a/nuclei.irp.f b/nuclei.irp.f index 3f3ebbb..7282cd8 100644 --- a/nuclei.irp.f +++ b/nuclei.irp.f @@ -11,7 +11,7 @@ BEGIN_PROVIDER [ integer, typenuc ] &BEGIN_PROVIDER [integer, typenuc_arr, (nnuc)] implicit none BEGIN_DOC - ! Number of nuclei + ! Type of the nuclei END_DOC typenuc = 1 typenuc_arr = (/1, 1/) diff --git a/orders.irp.f b/orders.irp.f index ab13944..922f3be 100644 --- a/orders.irp.f +++ b/orders.irp.f @@ -73,24 +73,24 @@ END_PROVIDER BEGIN_PROVIDER [ double precision, cord_vect_lkp, (0:ncord-1, 0:ncord-1, 2:ncord, typenuc) ] implicit none BEGIN_DOC - ! + ! Creates c-tensor with right order of the indexes p, k, l END_DOC - integer :: alpha, l,k,p,lmax,cindex + integer :: alpha, l, k, p, lmax, cindex - cord_vect_lkp = 0.d0 + cord_vect_lkp = 0.0d0 cindex = 0 - do alpha=1,typenuc + do alpha = 1, typenuc do p = 2, ncord - do k = p-1, 0, -1 + do k = p - 1, 0, -1 if ( k /= 0 ) then lmax = p - k else lmax = p - k - 2 end if do l = lmax, 0, -1 - if (iand(p-k-l,1) == 1) cycle + if (iand(p - k - l, 1) == 1) cycle cindex = cindex + 1 - cord_vect_lkp(l,k,p,alpha) = cord_vect(cindex, alpha) + cord_vect_lkp(l, k, p, alpha) = cord_vect(cindex, alpha) end do end do end do diff --git a/rescale.irp.f b/rescale.irp.f index 2a55d30..b7559a0 100644 --- a/rescale.irp.f +++ b/rescale.irp.f @@ -22,9 +22,9 @@ BEGIN_PROVIDER [ double precision, rescale_ee, (nelec, nelec) ] integer :: i, j do j = 1, nelec - do i = 1, nelec - rescale_ee(i, j) = (1.0d0 - dexp(-kappa * elec_dist(i, j))) * kappa_inv - enddo + do i = 1, nelec + rescale_ee(i, j) = (1.0d0 - dexp(-kappa * elec_dist(i, j))) * kappa_inv + enddo enddo END_PROVIDER @@ -36,9 +36,9 @@ BEGIN_PROVIDER [ double precision, rescale_en, (nelec, nnuc) ] integer :: i, j do j = 1, nnuc - do i = 1, nelec - rescale_en(i, j) = (1.d0 - dexp(-kappa * elnuc_dist(i, j))) * kappa_inv - enddo + do i = 1, nelec + rescale_en(i, j) = (1.d0 - dexp(-kappa * elnuc_dist(i, j))) * kappa_inv + enddo enddo END_PROVIDER @@ -50,27 +50,25 @@ BEGIN_PROVIDER [double precision, rescale_een_e, (nelec, nelec, 0:ncord)] integer :: i, j, l double precision :: kappa_l - do l=0,ncord - kappa_l = -dble(l) * kappa - do j = 1, nelec - do i = 1, nelec - rescale_een_e(i, j, l) = kappa_l * elec_dist(i, j) + do l = 0, ncord + kappa_l = -dble(l) * kappa + do j = 1, nelec + do i = 1, nelec + rescale_een_e(i, j, l) = kappa_l * elec_dist(i, j) + enddo enddo - enddo enddo - ! More efficient to compute the exp of array than to do it in the loops + rescale_een_e = dexp(rescale_een_e) - ! Later we use a formula looping on i and j=1->j-1. We need to set Rjj=0 to - ! enable looping of j=1,nelec do l=0,ncord - do l=0,ncord - do j=1,nelec - rescale_een_e(j, j, l) = 0.d0 - enddo + do l = 0, ncord + do j = 1, nelec + rescale_een_e(j, j, l) = 0.d0 + enddo enddo END_PROVIDER -BEGIN_PROVIDER [double precision, rescale_een_n, (4, nelec, nnuc, 0:ncord)] +BEGIN_PROVIDER [double precision, rescale_een_n, (nelec, nnuc, 0:ncord)] implicit none BEGIN_DOC ! R = exp(-kappa r) for electron-electron for $J_{een}$ @@ -78,43 +76,138 @@ BEGIN_PROVIDER [double precision, rescale_een_n, (4, nelec, nnuc, 0:ncord)] integer :: i, j, l double precision :: kappa_l - do l=0,ncord - kappa_l = - dble(l) * kappa - do j = 1, nnuc - do i = 1, nelec - rescale_een_n(i, j, l) = kappa_l * elnuc_dist(i, j) - enddo - enddo + do l = 0, ncord + kappa_l = - dble(l) * kappa + do j = 1, nnuc + do i = 1, nelec + rescale_een_n(i, j, l) = kappa_l * elnuc_dist(i, j) + enddo + enddo enddo rescale_een_n = dexp(rescale_een_n) END_PROVIDER -BEGIN_PROVIDER [double precision, rescale_een_n_deriv_e, (4,nelec, nnuc, 0:ncord)] +BEGIN_PROVIDER [double precision, rescale_een_n_deriv_e, (4, nelec, nnuc, 0:ncord)] implicit none BEGIN_DOC - ! R = exp(-kappa r) for electron-electron for $J_{een}$ + ! Derivative of the scaled distance J_{een} wrt R_{ia} END_DOC - integer :: i, j, l + integer :: i, ii, j, l, a double precision :: kappa_l - do l=0,ncord - kappa_l = - dble(l) * kappa - do j = 1, nnuc - do i = 1, nelec - do ii=1,4 - rescale_een_n_deriv_e(ii, i, j, l) = & - kappa_l * elnuc_dist_deriv_e(ii,i,j) + do l = 0, ncord + kappa_l = - dble(l) * kappa + do a = 1, nnuc + do i = 1, nelec + ! r'(x) \lor r''(x) + do ii = 1, 4 + rescale_een_n_deriv_e(ii, i, a, l) = & + kappa_l * elnuc_dist_deriv_e(ii, i, a) + enddo + + ! \left(r''(x)+r'(x)^2\right) + rescale_een_n_deriv_e(4, i, a, l) = rescale_een_n_deriv_e(4, i, a, l) + & + rescale_een_n_deriv_e(1, i, a, l) * rescale_een_n_deriv_e(1, i, a, l) + & + rescale_een_n_deriv_e(2, i, a, l) * rescale_een_n_deriv_e(2, i, a, l) + & + 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 + ! 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