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Changes after Zoom with William
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6
Makefile
6
Makefile
@ -1,6 +1,6 @@
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IRPF90 = irpf90/bin/irpf90 --codelet=factor_een:2 #-s nelec:10 -s nnuc:2 -s ncord:5 #-a -d
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FC = ifort -xCORE-AVX512 -g -mkl=sequential
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FCFLAGS= -O2 -I .
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IRPF90 = irpf90/bin/irpf90 --codelet=factor_een:2 --align=4096 # -s nelec_8:504 -s nnuc:100 -s ncord:5 #-a -d
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FC = ifort -xCORE-AVX512 -g -mkl=sequential -qopt-zmm-usage=high
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FCFLAGS= -O3 -I .
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NINJA = ninja
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ARCHIVE = ar crs
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RANLIB = ranlib
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@ -3,7 +3,7 @@ program codelet_factor_een_blas
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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 = 200
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integer, parameter :: irp_imax = 100
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PROVIDE factor_een_blas tmp_c
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@ -1,5 +1,5 @@
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BEGIN_PROVIDER [ double precision, tmp_c, (nelec,nnuc,0:ncord,0:ncord-1) ]
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&BEGIN_PROVIDER [ double precision, dtmp_c, (nelec,4,nnuc,0:ncord,0:ncord-1) ]
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BEGIN_PROVIDER [ double precision, tmp_c, (nelec_8,nnuc,0:ncord,0:ncord-1) ]
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&BEGIN_PROVIDER [ double precision, dtmp_c, (nelec_8,4,nnuc,0:ncord,0:ncord-1) ]
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implicit none
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BEGIN_DOC
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! Calculate the intermediate buffers
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@ -32,7 +32,7 @@ END_PROVIDER
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BEGIN_PROVIDER [ double precision, factor_een_blas ]
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&BEGIN_PROVIDER [ double precision, factor_een_deriv_e_blas, (nelec,4) ]
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&BEGIN_PROVIDER [ double precision, factor_een_deriv_e_blas, (nelec_8,4) ]
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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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@ -44,7 +44,7 @@ END_PROVIDER
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! double precision,dimension(:),allocatable :: cn
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factor_een_blas = 0.0d0
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factor_een_deriv_e_blas(1:nelec,1:4) = 0.0d0
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factor_een_deriv_e_blas(:,:) = 0.0d0
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do n = 1, dim_cord_vect
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@ -1,3 +1,25 @@
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integer function size_8(n)
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implicit none
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integer, intent(in) :: n
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integer :: n8
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n8 = ((n-1)/8+1) * 8
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if (popcnt(n8) == 1) then
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! Power of two, shift by 8
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n8 = n8 + 8
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endif
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size_8 = n8
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end
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BEGIN_PROVIDER [ integer, nelec_8 ]
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implicit none
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integer, external :: size_8
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nelec_8 = size_8(nelec)
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END_PROVIDER
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BEGIN_PROVIDER [ integer, nelec ]
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implicit none
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BEGIN_DOC
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@ -8,6 +8,12 @@ BEGIN_PROVIDER [ integer, nnuc ]
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nnuc = nelec/5
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END_PROVIDER
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BEGIN_PROVIDER [ integer, nnuc_8 ]
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implicit none
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integer, external :: size_8
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nnuc_8 = size_8(nnuc)
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END_PROVIDER
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BEGIN_PROVIDER [ integer, typenuc ]
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&BEGIN_PROVIDER [integer, typenuc_arr, (nnuc)]
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@ -14,7 +14,7 @@ BEGIN_PROVIDER [ double precision, kappa_inv ]
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kappa_inv = 1.0d0 / kappa
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, rescale_ee, (nelec, nelec) ]
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BEGIN_PROVIDER [ double precision, rescale_ee, (nelec_8, nelec) ]
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implicit none
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BEGIN_DOC
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! R = (1 - exp(-kappa r))/kappa for electron-electron for $J_{ee}$
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@ -60,7 +60,7 @@ BEGIN_PROVIDER [ double precision, rescale_ee_deriv_e, (4, nelec, nelec) ]
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, rescale_en, (nelec, nnuc) ]
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BEGIN_PROVIDER [ double precision, rescale_en, (nelec_8, nnuc) ]
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implicit none
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BEGIN_DOC
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! R = (1 - exp(-kappa r))/kappa for electron-nucleus for $J_{en}$
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@ -102,7 +102,7 @@ BEGIN_PROVIDER [ double precision, rescale_en_deriv_e, (4, nelec, nnuc) ]
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [double precision, rescale_een_e, (nelec, nelec, 0:ncord)]
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BEGIN_PROVIDER [double precision, rescale_een_e, (nelec_8, nelec, 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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@ -159,7 +159,7 @@ BEGIN_PROVIDER [double precision, rescale_een_e_ij, (nelec*(nelec-1)/2, 0:ncord)
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END_PROVIDER
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BEGIN_PROVIDER [double precision, rescale_een_n, (nelec, nnuc, 0:ncord)]
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BEGIN_PROVIDER [double precision, rescale_een_n, (nelec_8, 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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@ -186,7 +186,7 @@ BEGIN_PROVIDER [double precision, rescale_een_n, (nelec, nnuc, 0:ncord)]
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END_PROVIDER
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BEGIN_PROVIDER [double precision, rescale_een_n_deriv_e, (nelec, 4, nnuc, 0:ncord)]
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BEGIN_PROVIDER [double precision, rescale_een_n_deriv_e, (nelec_8, 4, nnuc, 0:ncord)]
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implicit none
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BEGIN_DOC
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! Derivative of the scaled distance J_{een} wrt R_{ia}
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@ -243,7 +243,7 @@ BEGIN_PROVIDER [double precision, elnuc_dist_deriv_e, (4, nelec, nnuc)]
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end do
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END_PROVIDER
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BEGIN_PROVIDER [double precision, rescale_een_e_deriv_e, (nelec, 4, nelec, 0:ncord)]
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BEGIN_PROVIDER [double precision, rescale_een_e_deriv_e, (nelec_8, 4, nelec, 0:ncord)]
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BEGIN_DOC
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! Derivative of the scaled distance J_{een} wrt R_{ia}
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END_DOC
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@ -279,7 +279,7 @@ BEGIN_PROVIDER [double precision, rescale_een_e_deriv_e, (nelec, 4, nelec, 0:nco
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [double precision, rescale_een_e_deriv_e_t, (nelec, 4, nelec, 0:ncord)]
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BEGIN_PROVIDER [double precision, rescale_een_e_deriv_e_t, (nelec_8, 4, nelec, 0:ncord)]
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implicit none
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BEGIN_DOC
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! Transposed rescale_een_e_deriv_e
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