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Merge pull request #2 from Panadestein/as

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Optimizations: reduce number of exponentials
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Ramon L. PANADES-BARRUETA 2021-01-17 15:41:36 +01:00 committed by GitHub
commit 907d62e5ac
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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
FC = gfortran
IRPF90 = irpf90 --codelet=factor_een:100000 #-a -d
FC = ifort -xHost -g
FCFLAGS= -O2 -ffree-line-length-none -I .
NINJA = ninja
AR = ar
AR = ar
ARCHIVE = ar crs
RANLIB = ranlib
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
END_DOC
integer :: i, j, a, p, k, l, lmax, m
double precision :: riam, rjam_cn, rial, rjal, rijk
double precision :: rjam_cn
double precision :: cn
factor_een = 0.0d0
@ -21,14 +21,16 @@ BEGIN_PROVIDER [ double precision, factor_een ]
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(2, a, m) * cn
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
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
factor_een = factor_een + rescale_een_e(i,j,k) * &
(rescale_een_n(i,a,l) + rescale_een_n(j,a,l)) * &
rescale_een_n(i,a,m) * rjam_cn
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 $J_{ee}$
END_DOC
integer :: i, j
double precision :: x
do j = 1, nelec
do i = 1, nelec
rescale_ee(i, j) = (1.0d0 - dexp(-kappa * elec_dist(i, j))) * kappa_inv
do i = 1, j-1
x = (1.0d0 - dexp(-kappa * elec_dist(i, j))) * kappa_inv
rescale_ee(i, j) = x
rescale_ee(j, i) = x
enddo
rescale_ee(j, j) = 0.d0
enddo
END_PROVIDER
@ -36,9 +40,11 @@ BEGIN_PROVIDER [ double precision, rescale_ee_deriv_e, (4, nelec, nelec) ]
! Dimension 4 : d2x + d2y + d2z
END_DOC
integer :: i, j, ii
double precision :: f
do j = 1, nelec
do i = 1, nelec
f = 1.d0 - kappa*rescale_ee(i,j) ! == dexp(-kappa * elec_dist(i, j))
do ii = 1, 4
rescale_ee_deriv_e(ii, i, j) = elec_dist_deriv_e(ii, i, j)
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))
do ii = 1, 4
rescale_ee_deriv_e(ii, i, j) = rescale_ee_deriv_e(ii, i, j) &
* dexp(-kappa * elec_dist(i, j))
* f
enddo
enddo
enddo
@ -76,9 +82,11 @@ BEGIN_PROVIDER [ double precision, rescale_en_deriv_e, (4, nelec, nnuc) ]
! Dimension 4 : d2x + d2y + d2z
END_DOC
integer :: i, ii, a
double precision :: f
do a = 1, nnuc
do i = 1, nelec
f = 1.d0 - kappa*rescale_en(i,a) ! == dexp(-kappa * elnuc_dist(i, a))
do ii = 1, 4
rescale_en_deriv_e(ii, i, a) = elnuc_dist_deriv_e(ii, i, a)
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))
do ii = 1, 4
rescale_en_deriv_e(ii, i, a) = rescale_en_deriv_e(ii, i, a) &
* dexp(-kappa * elnuc_dist(i, a))
* f
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 $J_{een}$
END_DOC
integer :: i, j, l
double precision :: kappa_l
double precision :: x
double precision, parameter :: f = dexp(1.d0)
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
rescale_een_e(:, :, 0) = 1.d0
do j = 1, nelec
do i = 1, j-1
x = dexp(-kappa * elec_dist(i, j))
rescale_een_e(i, j, 1) = x
rescale_een_e(j, i, 1) = x
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 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 $J_{een}$
END_DOC
integer :: i, a, l
double precision :: kappa_l
double precision :: x
double precision, parameter :: f = dexp(1.d0)
do l = 0, ncord
kappa_l = - dble(l) * kappa
do a = 1, nnuc
do i = 1, nelec
rescale_een_n(i, a, l) = kappa_l * elnuc_dist(i, a)
enddo
rescale_een_n(:,:,0) = 1.d0
do a = 1, nnuc
do i = 1, nelec
rescale_een_n(i, a, 1) = dexp(-kappa * elnuc_dist(i, a))
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
@ -186,7 +210,7 @@ BEGIN_PROVIDER [double precision, elnuc_dist_deriv_e, (4, nelec, nnuc)]
integer :: i, ii, a
double precision :: ria_inv
do a = 1, nnuc
do a = 1, nnuc
do i = 1, nelec
ria_inv = 1.0d0 / elnuc_dist(i, a)
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
double precision :: kappa_l
!TODO: Check if rescale_een_e_deriv_e(:,:,0) = 0.d0
do l = 0, ncord
kappa_l = - dble(l) * kappa
do j = 1, nelec
@ -232,7 +257,7 @@ BEGIN_PROVIDER [double precision, rescale_een_e_deriv_e, (4, nelec, nelec, 0:nco
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [double precision, elec_dist_deriv_e, (4, nelec, nelec)]
BEGIN_DOC
! Derivative of R_{ij} wrt x