From 66db010d0e24f5f252e97b5183d796ab761c8c4a Mon Sep 17 00:00:00 2001
From: Panadestein <rpana92@gmail.com>
Date: Fri, 4 Dec 2020 13:59:10 +0100
Subject: [PATCH] Use flattened array

---
 el_nuc_el.irp.f        |   89 +-
 jastrow                |  Bin 44064 -> 48560 bytes
 jastrow_provider.irp.f |   12 +
 orders.irp.f           |   20 +-
 orders_inp             |  552 +++++++++++-
 tt                     | 1800 ++++++++++++++++++++++++++++++++++++++++
 6 files changed, 2421 insertions(+), 52 deletions(-)
 create mode 100644 tt

diff --git a/el_nuc_el.irp.f b/el_nuc_el.irp.f
index b15b10b..512d62f 100644
--- a/el_nuc_el.irp.f
+++ b/el_nuc_el.irp.f
@@ -3,55 +3,62 @@ BEGIN_PROVIDER [double precision, factor_een]
  BEGIN_DOC
  ! Electron-electron nucleus contribution to Jastrow factor
  END_DOC
- integer :: i, j, alpha, p, k, l, lmax
+ integer :: i, j, alpha, p, k, l, lmax, cidx
  double precision :: x, y, z, t, c_inv, u, a, b, a2, b2, c, t0
+
  PROVIDE cord_vect
  factor_een = 0.0d0
+ cidx = 0
 
  do alpha = 1, nnuc
     do j = 1, nelec
        b = rescale_een_n(j, alpha)
        do i = 1, nelec
-        u = rescale_een_e(i, j)
-        a = rescale_een_n(i, alpha)
-        a2 = a * a
-        b2 = b * b
-        c = rescale_een_n(i, alpha) * rescale_een_n(j, alpha)
-        c_inv = 1.0d0 / c
-        do p = 2, ncord
-           x = 1.0d0
-           do k = 0, p - 1
-              if ( k /= 0 ) then
-                 lmax = p - k
-              else
-                 lmax = p - k - 2
-              end if
-              t = x
-              do l = 1, rshift(p - k, 1)
-                t = t * c
-              end do
-              ! We have suppressed this from the following loop:
-              ! if ( iand(p - k - l, 1) == 0 ) then
-              !
-              ! Start from l=0 when p-k is even
-              ! Start from l=1 when p-k is odd
-              if (iand(p - k, 1) == 0) then
-                y = 1.0d0
-                z = 1.0d0
-              else
-                y = a
-                z = b
-              endif
-              do l = iand(p - k, 1), lmax, 2
-                ! factor_een = factor_een + cord_vect(l, k, p, alpha) * (y + z) * t
-                factor_een = factor_een + cord_vect(l + k + p + alpha) * (y + z) * t
-                t = t * c_inv
-                y = y * a2
-                z = z * b2
-              end do
-              x = x * u
-           end do
-        end do
+          u = rescale_een_e(i, j)
+          a = rescale_een_n(i, alpha)
+          a2 = a * a
+          b2 = b * b
+          c = rescale_een_n(i, alpha) * rescale_een_n(j, alpha)
+          c_inv = 1.0d0 / c
+          do p = 2, ncord
+             x = 1.0d0
+             do k = 0, p - 1
+                if ( k /= 0 ) then
+                   lmax = p - k
+                else
+                   lmax = p - k - 2
+                end if
+                t = x
+                do l = 1, rshift(p - k, 1)
+                  t = t * c
+                end do
+                ! We have suppressed this from the following loop:
+                ! if ( iand(p - k - l, 1) == 0 ) then
+                !
+                ! Start from l=0 when p-k is even
+                ! Start from l=1 when p-k is odd
+                if (iand(p - k, 1) == 0) then
+                  y = 1.0d0
+                  z = 1.0d0
+                else
+                  y = a
+                  z = b
+                endif
+                do l = iand(p - k, 1), lmax, 2
+                   ! factor_een = factor_een + cord_vect(l, k, p, alpha) * (y + z) * t
+                   ! cidx = l + (ncord + 1) * k + (ncord + 1) * (ncord + 1) * p + &
+                   !      (ncord + 1) * (ncord + 1) * ncord * alpha
+                   ! here I try to use the flattened version of the array
+                   cidx = l + 6 * k + 6 * 6 * p + 6 * 6 * 5 * alpha
+                   print *, cidx
+                   factor_een = factor_een + cord_vect(cidx) * (y + z) * t
+                   t = t * c_inv
+                   y = y * a2
+                   z = z * b2
+                end do
+                x = x * u
+             end do
+          end do
        end do
     end do
  end do
diff --git a/jastrow b/jastrow
index 7b89a67c35ff14ae2343a9c1c66a4526c41adb2e..4ed8e351004c3fba7f31df83aab3af5b39461b8f 100755
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diff --git a/jastrow_provider.irp.f b/jastrow_provider.irp.f
index 81a8635..ab1e3e8 100644
--- a/jastrow_provider.irp.f
+++ b/jastrow_provider.irp.f
@@ -3,6 +3,18 @@ BEGIN_PROVIDER [ double precision, jastrow_full ]
  BEGIN_DOC
  ! Complete jastrow factor 
  END_DOC
+ ! integer :: i, j, k, l
+
+ ! do l = 1, nnuc
+ !    do k = 1, ncord
+ !       do j = 0, ncord
+ !          do i = 0, ncord
+ !             write(*, *) cord_vect_0(i, j, k, l)
+ !          end do
+ !       end do
+ !    end do
+ ! end do
+
 
  print *, factor_ee
  print *, factor_en
diff --git a/orders.irp.f b/orders.irp.f
index 02652bd..ddc96bb 100644
--- a/orders.irp.f
+++ b/orders.irp.f
@@ -74,13 +74,13 @@ END_PROVIDER
 !  FREE seed
 ! END_PROVIDER
 ! 
-! BEGIN_PROVIDER [double precision, cord_vect, (0:ncord,0:ncord,ncord,nnuc)]
-!  implicit none
-!  BEGIN_DOC
-!  ! Vector of the `c' coefficients
-!  END_DOC
-!  PROVIDE seed
-!  call random_number(cord_vect)
-!  cord_vect = cord_vect*.1d-4
-!  FREE seed
-! END_PROVIDER
+BEGIN_PROVIDER [double precision, cord_vect_0, (0:ncord,0:ncord,ncord,nnuc)]
+ implicit none
+ BEGIN_DOC
+ ! Vector of the `c' coefficients
+ END_DOC
+ PROVIDE seed
+ call random_number(cord_vect_0)
+ cord_vect_0 = cord_vect_0 * .1d-4
+ FREE seed
+END_PROVIDER
diff --git a/orders_inp b/orders_inp
index 355489a..4437df9 100644
--- a/orders_inp
+++ b/orders_inp
@@ -8,1253 +8,1803 @@
    3.5754797210216693E-008
    3.1813480208419699E-008
    6.9675380000569162E-008
+   4.7107089936082132E-006
+   1.1734479025488310E-006
+   3.5754797210216696E-006
+   3.1813480208419699E-006
+   6.9675380000569168E-006
+   4.2646034508932041E-006
+   8.5418292218111638E-006
    3.4322893096420741E-006
    6.9754618540855701E-006
    5.7090264858892204E-006
    3.6934601008972349E-006
    3.6584274529092522E-006
+   2.4703841579308343E-006
    8.1855922566341692E-006
    4.8537277058577867E-006
    5.1852406712776692E-007
    5.1831660694819417E-006
    8.0132196716714300E-006
+   3.9691148679374872E-006
    7.0538842967387255E-006
    1.3813129163530470E-006
    9.2672173271006290E-006
    1.7042939824115789E-006
    9.3785308019180231E-006
+   2.8246759780116260E-007
    9.3402091856761429E-006
    2.6738545106704506E-006
    3.3887619652274627E-006
    1.2716214781484360E-006
    3.1300897404191267E-006
+   2.5932160037276120E-006
    8.9781735169153588E-006
    4.4307945771984676E-006
    3.0357326911046815E-006
    4.7057217460270767E-006
    9.1888685615387477E-006
+   1.3674140578661999E-006
+   2.0898016957168522E-006
+   8.3133097492563700E-006
+   8.1930838386368430E-006
+   5.0761544134895837E-006
+   9.6316690786857319E-006
+   7.3265410239880617E-006
    8.0282246083863469E-006
    1.7840082668643953E-006
    8.7402085917097983E-007
    5.0021478344850869E-006
    6.9080963589020322E-006
+   3.6461563934505928E-006
    2.8079367396118341E-006
    6.4561942747179404E-006
    2.0143276334222562E-006
    7.2282413910517550E-006
    4.2803612481228009E-006
+   9.8791262118408863E-006
    1.0651141027935296E-008
    2.1266859661958340E-006
    4.7254708764414140E-006
    6.7960239791661172E-006
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diff --git a/tt b/tt
new file mode 100644
index 0000000..8ca92dc
--- /dev/null
+++ b/tt
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