From c1a4638886aad34b12863b0fbcd6380ba1971b6a Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Tue, 19 Jan 2021 16:22:12 +0100 Subject: [PATCH 1/2] README --- Makefile | 2 +- README.org | 47 ++++++++++++++++++++++++----------------------- deriv_num | Bin 1380096 -> 1380272 bytes jastrow | Bin 1404480 -> 1404768 bytes 4 files changed, 25 insertions(+), 24 deletions(-) diff --git a/Makefile b/Makefile index a2dc791..4debf67 100644 --- a/Makefile +++ b/Makefile @@ -1,4 +1,4 @@ -IRPF90 = irpf90 --codelet=factor_een:100000 #-a -d +IRPF90 = irpf90 -s nelec:10 -s nnuc:2 -s ncord:5 #-a -d FC = ifort -xHost -g -mkl=sequential FCFLAGS= -O2 -ffree-line-length-none -I . NINJA = ninja diff --git a/README.org b/README.org index 02e3bda..b381b0c 100644 --- a/README.org +++ b/README.org @@ -4,34 +4,35 @@ Original equation: - $$ - \sum_{i=2}^{Ne} \sum_{j=1}^i \sum_{pkl} \sum_a^{Nn} c_{apkl}\, r_{ij}^k\, ( R_{ia}^l + R_{ja}^l) ( R_{ia} R_{ja})^m - $$ + $$ + \sum_{i=2}^{Ne} \sum_{j=1}^i \sum_{pkl} \sum_a^{Nn} c_{apkl}\, r_{ij}^k\, ( R_{ia}^l + R_{ja}^l) ( R_{ia} R_{ja})^m + $$ - Expanding, one obtains: + Expanding, one obtains: - $$ - \sum_{i=2}^{Ne} \sum_{j=1}^i \sum_{pkl} \sum_a^{Nn} c_{apkl} R_{ia}^{p-k-l}\, r_{ij}^k\, R_{ja}^{p-k+l} + c_{apkl} R_{ia}^{p-k+l}\, r_{ij}^k\, R_{ja}^{p-k-l} - $$ + $$ + \sum_{i=2}^{Ne} \sum_{j=1}^i \sum_{pkl} \sum_a^{Nn} c_{apkl} R_{ia}^{p-k-l}\, r_{ij}^k\, R_{ja}^{p-k+l} + c_{apkl} R_{ia}^{p-k+l}\, r_{ij}^k\, R_{ja}^{p-k-l} + $$ - The equation is symmetric if we exchange $i$ and $j$, so we can rewrite + The equation is symmetric if we exchange $i$ and $j$, so we can rewrite - $$ - \sum_{i=1}^{Ne} \sum_{j=1}^{Ne} \sum_{pkl} \sum_a^{Nn} c_{apkl} R_{ia}^{p-k-l}\, r_{ij}^k\, R_{ja}^{p-k+l} - $$ + $$ + \sum_{i=1}^{Ne} \sum_{j=1}^{Ne} \sum_{pkl} \sum_a^{Nn} c_{apkl} R_{ia}^{p-k-l}\, r_{ij}^k\, R_{ja}^{p-k+l} + $$ - If we reshape $R_{ja}^p$ as a matrix $R_{j,al}$ of size - $N_e \times N_n(N_c+1)$, - for every $k$, we can pre-compute the matrix product + If we reshape $R_{ja}^p$ as a matrix $R_{j,al}$ of size + $N_e \times N_n(N_c+1)$, + for every $k$, we can pre-compute the matrix product - $$ - C_{i,al}^{k} = \sum_j r_{ij}^k\, R_{i,al} - $$ - which can be computed efficiently with BLAS. - We can express the total Jastrow as: + $$ + C_{i,al}^{k} = \sum_j r_{ij}^k\, R_{i,al} + $$ + which can be computed efficiently with BLAS. + We can express the total Jastrow as: - $$ - \sum_{i=1}^{Ne} \sum_{pkl} \sum_a^{Nn} - c_{apkl} R_{ia}^{p-k-l}\, C_{i,a(p-k+l)}^k - $$ + $$ + \sum_{i=1}^{Ne} \sum_{pkl} \sum_a^{Nn} + c_{apkl} R_{ia}^{p-k-l}\, C_{i,a(p-k+l)}^k + $$ + diff --git a/deriv_num b/deriv_num index 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changed, 121 insertions(+), 70 deletions(-) diff --git a/Makefile b/Makefile index 4debf67..c22ab13 100644 --- a/Makefile +++ b/Makefile @@ -1,4 +1,4 @@ -IRPF90 = irpf90 -s nelec:10 -s nnuc:2 -s ncord:5 #-a -d +IRPF90 = irpf90 --codelet=jastrow_full:1000 #-s nelec:10 -s nnuc:2 -s ncord:5 #-a -d FC = ifort -xHost -g -mkl=sequential FCFLAGS= -O2 -ffree-line-length-none -I . 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b/el_nuc_el.irp.f @@ -7,8 +7,6 @@ BEGIN_PROVIDER [ double precision, factor_een ] END_DOC integer :: i, j, a, p, k, l, lmax, m, n double precision :: cn, accu2, accu - double precision :: f(nnuc,0:ncord-2,0:ncord-2) - double precision :: tmp_c(nelec,nnuc,0:ncord,0:ncord-1) ! factor_een = factor_een_blas ! return @@ -35,10 +33,9 @@ BEGIN_PROVIDER [ double precision, factor_een ] do i = 1, nelec accu = accu + & rescale_een_e(i,j,k) * & - rescale_een_n(i,a,m) * & - rescale_een_n(j,a,m+l) + rescale_een_n(i,a,m) enddo - accu2 = accu2 + accu + accu2 = accu2 + accu*rescale_een_n(j,a,m+l) enddo factor_een = factor_een + accu2 * cn enddo @@ -50,6 +47,66 @@ BEGIN_PROVIDER [ double precision, factor_een ] END_PROVIDER BEGIN_PROVIDER [ double precision, factor_een_deriv_e, (4, nelec) ] + implicit none + integer :: i, j, a, p, k, l, lmax, m, n + double precision :: cn, accu, accu2, daccu(1:4), daccu2(1:4) + + factor_een_deriv_e(1:4,1:nelec) = 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) cycle + + m = (p - k - l) / 2 + + do a = 1, nnuc + cn = cord_vect_lkp(l, k, p, typenuc_arr(a)) + do j = 1, nelec + accu=0.d0 + accu2 = 0.d0 + daccu (1:4) = 0.d0 + daccu2(1:4) = 0.d0 + do i = 1, nelec + accu = accu + & + rescale_een_e(i,j,k) * & + rescale_een_n(i,a,m) + accu2 = accu2 + & + rescale_een_e(i,j,k) * & + rescale_een_n(i,a,m+l) + daccu(1:4) = daccu(1:4) + & + rescale_een_e_deriv_e(1:4,j,i,k) * & + rescale_een_n(i,a,m) + daccu2(1:4) = daccu2(1:4) + & + rescale_een_e_deriv_e(1:4,j,i,k) * & + rescale_een_n(i,a,m+l) + + enddo + factor_een_deriv_e(1:4,j) = factor_een_deriv_e(1:4,j) + & + (accu * rescale_een_n_deriv_e(1:4,j,a,m+l) + daccu(1:4) * rescale_een_n(j,a,m+l) + & + daccu2(1:4)* rescale_een_n(j,a,m) + accu2*rescale_een_n_deriv_e(1:4,j,a,m)) * cn + + factor_een_deriv_e(4,j) = factor_een_deriv_e(4,j) + 2.d0*( & + daccu (1) * rescale_een_n_deriv_e(1,j,a,m+l) + & + daccu (2) * rescale_een_n_deriv_e(2,j,a,m+l) + & + daccu (3) * rescale_een_n_deriv_e(3,j,a,m+l) + & + daccu2(1) * rescale_een_n_deriv_e(1,j,a,m ) + & + daccu2(2) * rescale_een_n_deriv_e(2,j,a,m ) + & + daccu2(3) * rescale_een_n_deriv_e(3,j,a,m ) )*cn + enddo + enddo + enddo + enddo + enddo + +END_PROVIDER + +BEGIN_PROVIDER [ double precision, factor_een_deriv_e_ref, (4, nelec) ] implicit none BEGIN_DOC ! Dimensions 1-3 : dx, dy, dz @@ -60,7 +117,7 @@ BEGIN_PROVIDER [ double precision, factor_een_deriv_e, (4, nelec) ] double precision, dimension(4) :: driam, drjam_cn, drial, drjal, drijk double precision :: cn, v1, v2, d1, d2, lap1, lap2 - factor_een_deriv_e = 0.0d0 + factor_een_deriv_e_ref = 0.0d0 do p = 2, ncord do k = 0 , p - 1 @@ -105,14 +162,14 @@ BEGIN_PROVIDER [ double precision, factor_een_deriv_e, (4, nelec) ] d2 = drjam_cn(ii) * riam lap1 = lap1 + d1 * d2 lap2 = lap2 + drijk(ii) * drjal(ii) - factor_een_deriv_e(ii, j) = factor_een_deriv_e(ii, j) + v1 * d2 + d1 * v2 + factor_een_deriv_e_ref(ii, j) = factor_een_deriv_e_ref(ii, j) + v1 * d2 + d1 * v2 enddo ! v(x) u''(x) + 2 * u'(x) v'(x) + u(x) v''(x) ii = 4 d1 = drijk(ii) * rial + rijk * drjal(ii) + lap2 + lap2 d2 = drjam_cn(ii) * riam - factor_een_deriv_e(ii, j) = factor_een_deriv_e(ii, j) + v1 * d2 + d1 * v2 + lap1 + lap1 + factor_een_deriv_e_ref(ii, j) = factor_een_deriv_e_ref(ii, j) + v1 * d2 + d1 * v2 + lap1 + lap1 enddo enddo diff --git a/el_nuc_el_blas.irp.f b/el_nuc_el_blas.irp.f index 16fde54..c867f19 100644 --- a/el_nuc_el_blas.irp.f +++ b/el_nuc_el_blas.irp.f @@ -57,70 +57,57 @@ BEGIN_PROVIDER [ double precision, factor_een_deriv_e_blas, (4, nelec) ] ! Dimensions 1-3 : dx, dy, dz ! Dimension 4 : d2x + d2y + d2z END_DOC - 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, d1, d2, lap1, lap2 + + integer :: i, j, a, p, k, l, lmax, m, n + double precision :: cn(nnuc), accu(4) + double precision :: f(nnuc,0:ncord-2,0:ncord-2) + double precision :: tmp_c(nelec,nnuc,0:ncord,0:ncord-1) + double precision :: dtmp_c(4,nelec,nnuc,0:ncord,0:ncord-1) factor_een_deriv_e_blas = 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) 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 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) + rjal - 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, j, i, k) - enddo - - v1 = rijk * rial ! v(x) - v2 = rjam_cn * riam ! u(x) - - lap1 = 0.0d0 - lap2 = 0.0d0 - do ii = 1, 3 - d1 = drijk(ii) * rial + rijk * drjal(ii) - d2 = drjam_cn(ii) * riam - lap1 = lap1 + d1 * d2 - lap2 = lap2 + drijk(ii) * drjal(ii) - factor_een_deriv_e_blas(ii, j) = factor_een_deriv_e_blas(ii, j) + v1 * d2 + d1 * v2 - enddo - - ! v(x) u''(x) + 2 * u'(x) v'(x) + u(x) v''(x) - ii = 4 - d1 = drijk(ii) * rial + rijk * drjal(ii) + lap2 + lap2 - d2 = drjam_cn(ii) * riam - factor_een_deriv_e_blas(ii, j) = factor_een_deriv_e_blas(ii, j) + v1 * d2 + d1 * v2 + lap1 + lap1 - - enddo - enddo - enddo - enddo - enddo + ! r_{ij}^k . R_{ja}^l -> tmp_c_{ia}^{kl} + do k=0,ncord-1 + call dgemm('N','N', nelec, nnuc*(ncord+1), nelec, 1.d0, & + rescale_een_e(1,1,k), size(rescale_een_e,1), & + rescale_een_n(1,1,0), size(rescale_een_n,1), 0.d0, & + tmp_c(1,1,0,k), size(tmp_c,1)) enddo + ! dr_{ij}^k . R_{ja}^l -> dtmp_c_{ia}^{kl} + do k=0,ncord-1 + call dgemm('N','N', 4*nelec, nnuc*(ncord+1), nelec, 1.d0, & + rescale_een_e_deriv_e(1,1,1,k), 4*size(rescale_een_e_deriv_e,2),& + rescale_een_n(1,1,0), size(rescale_een_n,1), 0.d0, & + dtmp_c(1,1,1,0,k), 4*size(dtmp_c,2)) + enddo + + do p = 2, ncord + do k = 0, p - 1 + m = p-k + if (k > 0) then + lmax = m + else + lmax = m - 2 + endif + + n = shiftr(m,1) + do l = iand(m, 1), lmax, 2 + + do a = 1, nnuc + cn(a) = cord_vect_lkp(l, k, p, typenuc_arr(a)) + enddo + + do a = 1, nnuc + do i=1,nelec + accu(1:4) = rescale_een_n(i,a,n) * dtmp_c(1:4,i,a,n+l,k) & + + rescale_een_n_deriv_e(1:4,i,a,n) * tmp_c(i,a,n+l,k) + factor_een_deriv_e_blas(1:4,i) = factor_een_deriv_e_blas(1:4,i) + accu(1:4) * cn(a) + enddo + enddo + n = n-1 + + enddo + enddo + enddo END_PROVIDER diff --git a/jastrow b/jastrow index d2180e4ca10bce36a7e2def4a92e151133eb9fb6..d9ec0a92e476c9aa3bae189aeb55bdf130238e7f 100755 GIT binary patch delta 329938 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wB8g(j+D?vb`U{Kpp;JxNZdgq}Z{lYx`s3w|t-@h7U7CGzN-Vl$Sk2!53s`#T&;S4c diff --git a/jastrow.irp.f b/jastrow.irp.f index 340650c..01af425 100644 --- a/jastrow.irp.f +++ b/jastrow.irp.f @@ -2,6 +2,12 @@ program jastrow implicit none print *, 'The total Jastrow factor' print *, jastrow_full + print *, 'REF' + print *, factor_een_deriv_e_ref + print *, 'X' + print *, factor_een_deriv_e + print *, 'BLAS' + print *, factor_een_deriv_e_blas !PROVIDE jastrow_full end program diff --git a/rescale.irp.f b/rescale.irp.f index b7fa5ba..125e5f2 100644 --- a/rescale.irp.f +++ b/rescale.irp.f @@ -279,6 +279,7 @@ BEGIN_PROVIDER [double precision, rescale_een_e_deriv_e, (4, nelec, nelec, 0:nco enddo END_PROVIDER + BEGIN_PROVIDER [double precision, elec_dist_deriv_e, (4, nelec, nelec)] BEGIN_DOC ! Derivative of R_{ij} wrt x