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Optimizations: reduce number of exponentials

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This commit is contained in:
Anthony Scemama 2021-01-15 19:13:37 +01:00
parent c2bbae93e7
commit 7fd1fd19fd
5 changed files with 60 additions and 32 deletions
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7
Makefile
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@ -1,8 +1,9 @@
IRPF90 = irpf90 #-a -d IRPF90 = irpf90 --codelet=factor_een:100000 #-a -d
FC = gfortran FC = ifort -xHost -g
FCFLAGS= -O2 -ffree-line-length-none -I . FCFLAGS= -O2 -ffree-line-length-none -I .
NINJA = ninja NINJA = ninja
AR = ar AR = ar
ARCHIVE = ar crs
RANLIB = ranlib RANLIB = ranlib
SRC= SRC=

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deriv_num
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16
el_nuc_el.irp.f
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@ -4,7 +4,7 @@ BEGIN_PROVIDER [ double precision, factor_een ]
! ElectronE-electron-nuclei contribution to Jastrow factor ! ElectronE-electron-nuclei contribution to Jastrow factor
END_DOC 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 :: rjam_cn
double precision :: cn double precision :: cn
factor_een = 0.0d0 factor_een = 0.0d0
@ -21,14 +21,16 @@ BEGIN_PROVIDER [ double precision, factor_een ]
m = (p - k - l) / 2 m = (p - k - l) / 2
do a = 1, nnuc do a = 1, nnuc
cn = cord_vect_lkp(l, k, p, typenuc_arr(a)) cn = cord_vect_lkp(l, k, p, typenuc_arr(a))
do j = 1, nelec rjam_cn = rescale_een_n(2, a, m) * cn
rjal = rescale_een_n(j, a, l) factor_een = factor_een + rescale_een_e(1,2,k) * &
(rescale_een_n(1,a,l) + rescale_een_n(2,a,l)) * &
rescale_een_n(1,a,m) * rjam_cn
do j = 3, nelec
rjam_cn = rescale_een_n(j, a, m) * cn rjam_cn = rescale_een_n(j, a, m) * cn
do i = 1, j - 1 do i = 1, j - 1
rial = rescale_een_n(i, a, l) factor_een = factor_een + rescale_een_e(i,j,k) * &
riam = rescale_een_n(i, a, m) (rescale_een_n(i,a,l) + rescale_een_n(j,a,l)) * &
rijk = rescale_een_e(i, j, k) rescale_een_n(i,a,m) * rjam_cn
factor_een = factor_een + rijk * (rial + rjal) * riam * rjam_cn
enddo enddo
enddo enddo
enddo enddo

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jastrow
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69
rescale.irp.f
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@ -20,11 +20,15 @@ BEGIN_PROVIDER [ double precision, rescale_ee, (nelec, nelec) ]
! R = (1 - exp(-kappa r))/kappa for electron-electron for $J_{ee}$ ! R = (1 - exp(-kappa r))/kappa for electron-electron for $J_{ee}$
END_DOC END_DOC
integer :: i, j integer :: i, j
double precision :: x
do j = 1, nelec do j = 1, nelec
do i = 1, nelec do i = 1, j-1
rescale_ee(i, j) = (1.0d0 - dexp(-kappa * elec_dist(i, j))) * kappa_inv x = (1.0d0 - dexp(-kappa * elec_dist(i, j))) * kappa_inv
rescale_ee(i, j) = x
rescale_ee(j, i) = x
enddo enddo
rescale_ee(j, j) = 0.d0
enddo enddo
END_PROVIDER END_PROVIDER
@ -36,9 +40,11 @@ BEGIN_PROVIDER [ double precision, rescale_ee_deriv_e, (4, nelec, nelec) ]
! Dimension 4 : d2x + d2y + d2z ! Dimension 4 : d2x + d2y + d2z
END_DOC END_DOC
integer :: i, j, ii integer :: i, j, ii
double precision :: f
do j = 1, nelec do j = 1, nelec
do i = 1, nelec do i = 1, nelec
f = 1.d0 - kappa*rescale_ee(i,j) ! == dexp(-kappa * elec_dist(i, j))
do ii = 1, 4 do ii = 1, 4
rescale_ee_deriv_e(ii, i, j) = elec_dist_deriv_e(ii, i, j) rescale_ee_deriv_e(ii, i, j) = elec_dist_deriv_e(ii, i, j)
end do end do
@ -48,7 +54,7 @@ BEGIN_PROVIDER [ double precision, rescale_ee_deriv_e, (4, nelec, nelec) ]
(-kappa * rescale_ee_deriv_e(3, i, j) * rescale_ee_deriv_e(3, i, j)) (-kappa * rescale_ee_deriv_e(3, i, j) * rescale_ee_deriv_e(3, i, j))
do ii = 1, 4 do ii = 1, 4
rescale_ee_deriv_e(ii, i, j) = rescale_ee_deriv_e(ii, i, j) & rescale_ee_deriv_e(ii, i, j) = rescale_ee_deriv_e(ii, i, j) &
* dexp(-kappa * elec_dist(i, j)) * f
enddo enddo
enddo enddo
enddo enddo
@ -76,9 +82,11 @@ BEGIN_PROVIDER [ double precision, rescale_en_deriv_e, (4, nelec, nnuc) ]
! Dimension 4 : d2x + d2y + d2z ! Dimension 4 : d2x + d2y + d2z
END_DOC END_DOC
integer :: i, ii, a integer :: i, ii, a
double precision :: f
do a = 1, nnuc do a = 1, nnuc
do i = 1, nelec do i = 1, nelec
f = 1.d0 - kappa*rescale_en(i,a) ! == dexp(-kappa * elnuc_dist(i, a))
do ii = 1, 4 do ii = 1, 4
rescale_en_deriv_e(ii, i, a) = elnuc_dist_deriv_e(ii, i, a) rescale_en_deriv_e(ii, i, a) = elnuc_dist_deriv_e(ii, i, a)
end do end do
@ -88,7 +96,7 @@ BEGIN_PROVIDER [ double precision, rescale_en_deriv_e, (4, nelec, nnuc) ]
(-kappa * rescale_en_deriv_e(3, i, a) * rescale_en_deriv_e(3, i, a)) (-kappa * rescale_en_deriv_e(3, i, a) * rescale_en_deriv_e(3, i, a))
do ii = 1, 4 do ii = 1, 4
rescale_en_deriv_e(ii, i, a) = rescale_en_deriv_e(ii, i, a) & rescale_en_deriv_e(ii, i, a) = rescale_en_deriv_e(ii, i, a) &
* dexp(-kappa * elnuc_dist(i, a)) * f
enddo enddo
enddo enddo
enddo enddo
@ -100,18 +108,28 @@ BEGIN_PROVIDER [double precision, rescale_een_e, (nelec, nelec, 0:ncord)]
! R = exp(-kappa r) for electron-electron for $J_{een}$ ! R = exp(-kappa r) for electron-electron for $J_{een}$
END_DOC END_DOC
integer :: i, j, l integer :: i, j, l
double precision :: kappa_l double precision :: x
double precision, parameter :: f = dexp(1.d0)
do l = 0, ncord rescale_een_e(:, :, 0) = 1.d0
kappa_l = -dble(l) * kappa
do j = 1, nelec do j = 1, nelec
do i = 1, nelec do i = 1, j-1
rescale_een_e(i, j, l) = kappa_l * elec_dist(i, j) x = dexp(-kappa * elec_dist(i, j))
enddo rescale_een_e(i, j, 1) = x
rescale_een_e(j, i, 1) = x
enddo enddo
enddo enddo
rescale_een_e = dexp(rescale_een_e) do l = 2, ncord
do j = 1, nelec
do i = 1, j-1
x = rescale_een_e(i, j, l-1) * rescale_een_e(i, j, 1)
rescale_een_e(i, j, l) = x
rescale_een_e(j, i, l) = x
enddo
enddo
enddo
do l = 0, ncord do l = 0, ncord
do j = 1, nelec do j = 1, nelec
@ -126,18 +144,24 @@ BEGIN_PROVIDER [double precision, rescale_een_n, (nelec, nnuc, 0:ncord)]
! R = exp(-kappa r) for electron-electron for $J_{een}$ ! R = exp(-kappa r) for electron-electron for $J_{een}$
END_DOC END_DOC
integer :: i, a, l integer :: i, a, l
double precision :: kappa_l double precision :: x
double precision, parameter :: f = dexp(1.d0)
do l = 0, ncord rescale_een_n(:,:,0) = 1.d0
kappa_l = - dble(l) * kappa
do a = 1, nnuc do a = 1, nnuc
do i = 1, nelec do i = 1, nelec
rescale_een_n(i, a, l) = kappa_l * elnuc_dist(i, a) rescale_een_n(i, a, 1) = dexp(-kappa * elnuc_dist(i, a))
enddo
enddo enddo
enddo enddo
rescale_een_n = dexp(rescale_een_n) do l = 2, ncord
do a = 1, nnuc
do i = 1, nelec
rescale_een_n(i, a, l) = rescale_een_n(i, a, l-1) * rescale_een_n(i, a, 1)
enddo
enddo
enddo
END_PROVIDER END_PROVIDER
@ -186,7 +210,7 @@ BEGIN_PROVIDER [double precision, elnuc_dist_deriv_e, (4, nelec, nnuc)]
integer :: i, ii, a integer :: i, ii, a
double precision :: ria_inv double precision :: ria_inv
do a = 1, nnuc do a = 1, nnuc
do i = 1, nelec do i = 1, nelec
ria_inv = 1.0d0 / elnuc_dist(i, a) ria_inv = 1.0d0 / elnuc_dist(i, a)
do ii = 1, 3 do ii = 1, 3
@ -207,6 +231,7 @@ BEGIN_PROVIDER [double precision, rescale_een_e_deriv_e, (4, nelec, nelec, 0:nco
integer :: i, ii, j, l integer :: i, ii, j, l
double precision :: kappa_l double precision :: kappa_l
!TODO: Check if rescale_een_e_deriv_e(:,:,0) = 0.d0
do l = 0, ncord do l = 0, ncord
kappa_l = - dble(l) * kappa kappa_l = - dble(l) * kappa
do j = 1, nelec do j = 1, nelec
@ -232,7 +257,7 @@ BEGIN_PROVIDER [double precision, rescale_een_e_deriv_e, (4, nelec, nelec, 0:nco
enddo enddo
enddo enddo
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [double precision, elec_dist_deriv_e, (4, nelec, nelec)] BEGIN_PROVIDER [double precision, elec_dist_deriv_e, (4, nelec, nelec)]
BEGIN_DOC BEGIN_DOC
! Derivative of R_{ij} wrt x ! Derivative of R_{ij} wrt x