Changes after Zoom with William

TREX-CoE · Mar 10, 2021 · 7fe8e3d · 7fe8e3d
1 parent 04113a9
commit 7fe8e3d
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Showing 6 changed files with 43 additions and 15 deletions.
diff --git a/Makefile b/Makefile
@@ -1,6 +1,6 @@
-IRPF90 = irpf90/bin/irpf90 --codelet=factor_een:2 #-s nelec:10 -s nnuc:2 -s ncord:5 #-a -d
-FC     = ifort -xCORE-AVX512 -g -mkl=sequential
-FCFLAGS= -O2 -I .
+IRPF90 = irpf90/bin/irpf90 --codelet=factor_een:2 --align=4096 # -s nelec_8:504 -s nnuc:100 -s ncord:5 #-a -d
+FC     = ifort -xCORE-AVX512 -g -mkl=sequential  -qopt-zmm-usage=high 
+FCFLAGS= -O3 -I .
 NINJA  = ninja
 ARCHIVE = ar crs
 RANLIB = ranlib

diff --git a/codelet_factor_een_blas.irp.f b/codelet_factor_een_blas.irp.f
@@ -3,7 +3,7 @@ program codelet_factor_een_blas
   implicit none
   integer :: i
   double precision :: ticks_0, ticks_1, cpu_0, cpu_1
-  integer, parameter :: irp_imax = 200
+  integer, parameter :: irp_imax = 100
 
 
   PROVIDE factor_een_blas tmp_c 

diff --git a/el_nuc_el_blas.irp.f b/el_nuc_el_blas.irp.f
@@ -1,5 +1,5 @@
- BEGIN_PROVIDER [ double precision,  tmp_c, (nelec,nnuc,0:ncord,0:ncord-1) ]
-&BEGIN_PROVIDER [ double precision, dtmp_c, (nelec,4,nnuc,0:ncord,0:ncord-1) ]
+ BEGIN_PROVIDER [ double precision,  tmp_c, (nelec_8,nnuc,0:ncord,0:ncord-1) ]
+&BEGIN_PROVIDER [ double precision, dtmp_c, (nelec_8,4,nnuc,0:ncord,0:ncord-1) ]
  implicit none
  BEGIN_DOC
  ! Calculate the intermediate buffers
@@ -32,7 +32,7 @@
 
 
  BEGIN_PROVIDER [ double precision, factor_een_blas ]
-&BEGIN_PROVIDER [ double precision, factor_een_deriv_e_blas, (nelec,4) ]
+&BEGIN_PROVIDER [ double precision, factor_een_deriv_e_blas, (nelec_8,4) ]
  implicit none
  BEGIN_DOC
  ! Dimensions 1-3 : dx, dy, dz
@@ -44,7 +44,7 @@
 ! double precision,dimension(:),allocatable :: cn
 
  factor_een_blas = 0.0d0
- factor_een_deriv_e_blas(1:nelec,1:4) = 0.0d0
+ factor_een_deriv_e_blas(:,:) = 0.0d0
 
  do n = 1, dim_cord_vect
 

diff --git a/electrons.irp.f b/electrons.irp.f
@@ -1,3 +1,25 @@
+integer function size_8(n) 
+ implicit none
+ integer, intent(in) :: n
+ integer :: n8
+
+ n8 = ((n-1)/8+1) * 8
+ if (popcnt(n8) == 1) then 
+    ! Power of two, shift by 8
+    n8 = n8 + 8
+ endif
+ size_8 = n8
+end
+
+BEGIN_PROVIDER [ integer, nelec_8 ]
+ implicit none
+ integer, external :: size_8
+ nelec_8 = size_8(nelec)
+END_PROVIDER
+
+
+
+
 BEGIN_PROVIDER [ integer, nelec ]
  implicit none
  BEGIN_DOC

diff --git a/nuclei.irp.f b/nuclei.irp.f
@@ -8,6 +8,12 @@
  nnuc = nelec/5
 END_PROVIDER
 
+BEGIN_PROVIDER [ integer, nnuc_8 ]
+ implicit none
+ integer, external :: size_8
+ nnuc_8 = size_8(nnuc)
+END_PROVIDER
+
 
 BEGIN_PROVIDER [ integer, typenuc ]
 &BEGIN_PROVIDER [integer, typenuc_arr, (nnuc)]

diff --git a/rescale.irp.f b/rescale.irp.f
@@ -14,7 +14,7 @@
  kappa_inv = 1.0d0 / kappa
 END_PROVIDER
 
-BEGIN_PROVIDER [ double precision, rescale_ee, (nelec, nelec) ]
+BEGIN_PROVIDER [ double precision, rescale_ee, (nelec_8, nelec) ]
  implicit none
  BEGIN_DOC
  ! R = (1 - exp(-kappa r))/kappa for electron-electron for $J_{ee}$
@@ -60,7 +60,7 @@
  enddo
 END_PROVIDER
 
-BEGIN_PROVIDER [ double precision, rescale_en, (nelec, nnuc) ]
+BEGIN_PROVIDER [ double precision, rescale_en, (nelec_8, nnuc) ]
  implicit none
  BEGIN_DOC
  ! R = (1 - exp(-kappa r))/kappa for electron-nucleus for $J_{en}$
@@ -102,7 +102,7 @@
  enddo
 END_PROVIDER
 
-BEGIN_PROVIDER [double precision, rescale_een_e, (nelec, nelec, 0:ncord)]
+BEGIN_PROVIDER [double precision, rescale_een_e, (nelec_8, nelec, 0:ncord)]
  implicit none
  BEGIN_DOC
  ! R = exp(-kappa r) for electron-electron for $J_{een}$
@@ -159,7 +159,7 @@
 
 END_PROVIDER
 
-BEGIN_PROVIDER [double precision, rescale_een_n, (nelec, nnuc, 0:ncord)]
+BEGIN_PROVIDER [double precision, rescale_een_n, (nelec_8, nnuc, 0:ncord)]
  implicit none
  BEGIN_DOC
  ! R = exp(-kappa r) for electron-electron for $J_{een}$
@@ -186,7 +186,7 @@
 
 END_PROVIDER
 
-BEGIN_PROVIDER [double precision, rescale_een_n_deriv_e, (nelec, 4, nnuc, 0:ncord)]
+BEGIN_PROVIDER [double precision, rescale_een_n_deriv_e, (nelec_8, 4, nnuc, 0:ncord)]
  implicit none
  BEGIN_DOC
  ! Derivative of the scaled distance J_{een} wrt R_{ia}
@@ -243,7 +243,7 @@
  end do
 END_PROVIDER
 
-BEGIN_PROVIDER [double precision, rescale_een_e_deriv_e, (nelec, 4, nelec, 0:ncord)]
+BEGIN_PROVIDER [double precision, rescale_een_e_deriv_e, (nelec_8, 4, nelec, 0:ncord)]
  BEGIN_DOC
  ! Derivative of the scaled distance J_{een} wrt R_{ia}
  END_DOC
@@ -279,7 +279,7 @@
  enddo
 END_PROVIDER
 
-BEGIN_PROVIDER [double precision, rescale_een_e_deriv_e_t, (nelec, 4, nelec, 0:ncord)]
+BEGIN_PROVIDER [double precision, rescale_een_e_deriv_e_t, (nelec_8, 4, nelec, 0:ncord)]
   implicit none
   BEGIN_DOC
 ! Transposed rescale_een_e_deriv_e