From c8dd05f555cfe1df16f51f088617038b79f6497d Mon Sep 17 00:00:00 2001
From: Panadestein <rpana92@gmail.com>
Date: Mon, 14 Dec 2020 13:40:47 +0100
Subject: [PATCH] Jee derivatives full (To be tested)

---
 Makefile               |    6 +-
 codelet_factor_een.f   |   29 +
 el_nuc_el.irp.f        |  172 +-
 irp_rdtsc.o            |  Bin 0 -> 1240 bytes
 jastrow                |  Bin 0 -> 66632 bytes
 jastrow_provider.irp.f |    3 -
 nuclei.irp.f           |    2 +-
 orders.irp.f           |   14 +-
 rescale.irp.f          |  187 +-
 tt                     | 4148 ----------------------------------------
 10 files changed, 262 insertions(+), 4299 deletions(-)
 create mode 100644 codelet_factor_een.f
 create mode 100644 irp_rdtsc.o
 create mode 100755 jastrow
 delete mode 100644 tt

diff --git a/Makefile b/Makefile
index 6cec241..24b8b55 100644
--- a/Makefile
+++ b/Makefile
@@ -1,8 +1,8 @@
-IRPF90 = irpf90  --codelet=factor_een:100000
+IRPF90 = irpf90  #-a -d
 FC     = gfortran
-FCFLAGS= -O2 -march=native -ffree-line-length-none -I .
+FCFLAGS= -O2 -ffree-line-length-none -I .
 NINJA  = ninja
-ARCHIVE= ar crs
+AR     = ar
 RANLIB = ranlib
 
 SRC=
diff --git a/codelet_factor_een.f b/codelet_factor_een.f
new file mode 100644
index 0000000..cc2b1e6
--- /dev/null
+++ b/codelet_factor_een.f
@@ -0,0 +1,29 @@
+
+program codelet_factor_een
+  implicit none
+  integer :: i
+  double precision :: ticks_0, ticks_1, cpu_0, cpu_1
+  integer, parameter :: irp_imax = 100000
+
+  
+
+  call provide_factor_een
+
+  double precision :: irp_rdtsc
+
+  call cpu_time(cpu_0)
+  ticks_0 = irp_rdtsc()
+  do i=1,irp_imax
+    call bld_factor_een
+  enddo
+  ticks_1 = irp_rdtsc()
+  call cpu_time(cpu_1)
+  print *, 'factor_een'
+  print *, '-----------'
+  print *, 'Cycles:'
+  print *,  (ticks_1-ticks_0)/dble(irp_imax)
+  print *, 'Seconds:'
+  print *,  (cpu_1-cpu_0)/dble(irp_imax)
+end
+
+  
\ No newline at end of file
diff --git a/el_nuc_el.irp.f b/el_nuc_el.irp.f
index 038c4fc..38ceafa 100644
--- a/el_nuc_el.irp.f
+++ b/el_nuc_el.irp.f
@@ -1,120 +1,112 @@
 BEGIN_PROVIDER [ double precision, factor_een ]
  implicit none
  BEGIN_DOC
- !
+ ! ElectronE-electron-nuclei contribution to Jastrow factor
  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 :: cn
 
  factor_een = 0.0d0
 
- do p=2,ncord
-   do k=0,p-1
-     if (k /= 0) then
-       lmax = p-k
-     else
-       lmax = p-k-2
-     endif
-
-     do l=0,lmax
-       if ( iand(p-k-l,1) == 1) then
-         cycle
+ do p = 2, ncord
+    do k = 0, p - 1
+       if (k /= 0) then
+          lmax = p - k
+       else
+          lmax = p - k - 2
        endif
-       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(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
-           enddo
-         enddo
+       do l = 0, lmax
+          if ( iand(p - k - l, 1) == 1) cycle
+          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(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
+                enddo
+             enddo
+          enddo
        enddo
-
-     enddo
-   enddo
+    enddo
  enddo
 
 END_PROVIDER
 
-BEGIN_PROVIDER [ double precision, factor_een_deriv_e, (4,nelec) ]
+BEGIN_PROVIDER [ double precision, factor_een_deriv_e, (4, nelec) ]
  implicit none
  BEGIN_DOC
- ! dimensions 1-3 : dx,dy,dz
- !
- ! Rdimension 4 : d2x + d2y + d2z
+ ! Dimensions 1-3 : dx, dy, dz
+ ! Dimension 4 : d2x + d2y + d2z
  END_DOC
- integer :: i,j,a,p,k,l,lmax,m
+ integer :: i, ii, j, a, p, k, l, lmax, m
  double precision :: riam, rjam_cn, rial, rjal, rijk
- double precision, dimension(4) :: driam, drjam_cn, drial, drjal, drijk
- double precision :: cn, v1, v2, l1, l2, d1, d2
+ double precision, dimension(4) :: driam, drjam_cn, drial, drjal, drijk, x
+ double precision :: cn, v1, v2, d1, d2, lap
 
  factor_een_deriv_e = 0.0d0
 
- do p=2,ncord
-   do k=0,p-1
-     if (k /= 0) then
-       lmax = p-k
-     else
-       lmax = p-k-2
-     endif
-
-     do l=0,lmax
-       if ( iand(p-k-l,1) == 1) then
-         cycle
+ do p = 2, ncord
+    do k = 0 , p - 1
+       if (k /= 0) then
+         lmax = p - k
+       else
+         lmax = p - k - 2
        endif
-       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(j,a,m) * cn
-           do ii=1,4
-             drjal(ii)    = rescale_een_n_deriv_e(ii,j,a,l)
-             drjam_cn(ii) = rescale_een_n_deriv_e(ii,j,a,m) * cn
-           enddo
-           factor_een_deriv_e(:,j) = 0.d0
-           do i=1, nelec
-             rial = rescale_een_n(i,a,l)
-             riam = rescale_een_n(i,a,m)
-             rijk = rescale_een_e(i,j,k)
-             do ii=1,4
-               drijk(ii) = rescale_een_e_deriv_e(ii,i,j,k)
+       do l = 0, lmax
+          if ( iand(p - k - l, 1) == 1) cycle
+          m = (p - k - l) / 2
+
+          do a = 1, nnuc
+             cn = cord_vect_lkp(l, k, p, typenuc_arr(a))
+
+             do j = 1, nelec
+                factor_een_deriv_e(:, j) = 0.d0
+                rjal = rescale_een_n(j, a, l)
+                rjam_cn = rescale_een_n(j, a, m) * cn
+
+                do ii = 1, 4
+                   drjal(ii) = rescale_een_n_deriv_e(ii, j, a, l)
+                   drjam_cn(ii) = rescale_een_n_deriv_e(ii, j, a, m) * cn
+                enddo
+
+                do i = 1, nelec
+                   rial = rescale_een_n(i, a, l)
+                   riam = rescale_een_n(i, a, m)
+                   rijk = rescale_een_e(i, j, k)
+
+                   do ii = 1, 4
+                      drijk(ii) = rescale_een_e_deriv_e(ii, i, j, k)
+                   enddo
+
+                   lap = 0.0d0
+                   x(1:3) = 0.0d0
+                   x(4) = 2.0d0
+                   v1 = rijk * (rial + rjal)
+                   v2 = rjam_cn * riam
+
+                   do ii = 1, 4
+                      d1 = drijk(ii) * (rial + rjal) + rijk * (rial + drjal(ii))
+                      d2 = drjam_cn(ii) * riam
+                      factor_een_deriv_e(ii, j) = factor_een_deriv_e(ii, j) + &
+                         v1 * d2 + d1 * v2 + x(ii) * lap
+                      lap = lap + d1 * d2
+                   enddo
+
+                enddo
              enddo
-             l1 = 0.d0
-             l2 = 0.d0
-             x(1:3) = 0.d0
-             x(4) = 2.d0
-             do ii=1,4
-               v1 = rijk * (rial+rjal)
-               v2 = rjam_cn * riam
-
-               d1 = drijk(ii) * (rial+rjal) + rijk * (rial+drjal(ii))
-               d2 = drjam_cn(ii) * riam
-
-               l1 = l1 + drijk(ii) * (rial+drjal(ii))
-               l2 = l2 + drjam_cn(ii) * riam
-
-               factor_een_deriv_e(ii,j) = factor_een_deriv_e(ii,j) + &
-                  v1 * d2 + d1 * v2 + x(ii) * (l1 + l2)
-             enddo
-             factor_een_deriv_e(ii,j) = factor_een_deriv_e(ii,j) + &
-                v1 * d2 + d1 * v2
-           enddo
-         enddo
+          enddo
        enddo
-
-     enddo
-   enddo
+    enddo
  enddo
+
  factor_een_deriv_e = 0.5d0 * factor_een_deriv_e
 
 END_PROVIDER
diff --git a/irp_rdtsc.o b/irp_rdtsc.o
new file mode 100644
index 0000000000000000000000000000000000000000..e6a033ac4c0015fc993e756fd375160fb8d50a93
GIT binary patch
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diff --git a/jastrow b/jastrow
new file mode 100755
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diff --git a/jastrow_provider.irp.f b/jastrow_provider.irp.f
index 070381a..1a65d05 100644
--- a/jastrow_provider.irp.f
+++ b/jastrow_provider.irp.f
@@ -7,11 +7,8 @@ BEGIN_PROVIDER [ double precision, jastrow_full ]
 
  print *, "J_ee = ", factor_ee
  print *, "J_en = ", factor_en
- print *, "J_enn_naive = ", factor_een_naive
  print *, "J_een = ", factor_een
  print *, "J = J_ee + J_en + J_een = ", factor_ee + factor_en + factor_een
- print *, "J = J_ee + J_en + J_een_naive = ", factor_ee + factor_en + factor_een_naive
- !print *, "J_enn_prog = ", factor_een_prog
 
  jastrow_full = dexp(factor_ee + factor_en + factor_een)
 
diff --git a/nuclei.irp.f b/nuclei.irp.f
index 3f3ebbb..7282cd8 100644
--- a/nuclei.irp.f
+++ b/nuclei.irp.f
@@ -11,7 +11,7 @@ BEGIN_PROVIDER [ integer, typenuc ]
 &BEGIN_PROVIDER [integer, typenuc_arr, (nnuc)]
  implicit none
  BEGIN_DOC
- ! Number of nuclei
+ ! Type of the nuclei
  END_DOC
  typenuc = 1
  typenuc_arr = (/1, 1/)
diff --git a/orders.irp.f b/orders.irp.f
index ab13944..922f3be 100644
--- a/orders.irp.f
+++ b/orders.irp.f
@@ -73,24 +73,24 @@ END_PROVIDER
 BEGIN_PROVIDER [ double precision, cord_vect_lkp, (0:ncord-1, 0:ncord-1, 2:ncord, typenuc) ]
  implicit none
  BEGIN_DOC
- ! 
+ ! Creates c-tensor with right order of the indexes p, k, l
  END_DOC
- integer :: alpha, l,k,p,lmax,cindex
+ integer :: alpha, l, k, p, lmax, cindex
 
- cord_vect_lkp = 0.d0
+ cord_vect_lkp = 0.0d0
  cindex = 0
- do alpha=1,typenuc
+ do alpha = 1, typenuc
    do p = 2, ncord
-     do k = p-1, 0, -1
+     do k = p - 1, 0, -1
        if ( k /= 0 ) then
          lmax = p - k
        else
          lmax = p - k - 2
        end if
        do l = lmax, 0, -1
-         if (iand(p-k-l,1) == 1) cycle
+         if (iand(p - k - l, 1) == 1) cycle
          cindex = cindex + 1
-         cord_vect_lkp(l,k,p,alpha) = cord_vect(cindex, alpha)
+         cord_vect_lkp(l, k, p, alpha) = cord_vect(cindex, alpha)
        end do
      end do
    end do
diff --git a/rescale.irp.f b/rescale.irp.f
index 2a55d30..b7559a0 100644
--- a/rescale.irp.f
+++ b/rescale.irp.f
@@ -22,9 +22,9 @@ BEGIN_PROVIDER [ double precision, rescale_ee, (nelec, nelec) ]
  integer :: i, j
 
  do j = 1, nelec
-   do i = 1, nelec
-     rescale_ee(i, j) = (1.0d0 - dexp(-kappa * elec_dist(i, j))) * kappa_inv
-   enddo
+    do i = 1, nelec
+       rescale_ee(i, j) = (1.0d0 - dexp(-kappa * elec_dist(i, j))) * kappa_inv
+    enddo
  enddo
 END_PROVIDER
 
@@ -36,9 +36,9 @@ BEGIN_PROVIDER [ double precision, rescale_en, (nelec, nnuc) ]
  integer :: i, j
 
  do j = 1, nnuc
-   do i = 1, nelec
-     rescale_en(i, j) = (1.d0 - dexp(-kappa * elnuc_dist(i, j))) * kappa_inv
-   enddo
+    do i = 1, nelec
+       rescale_en(i, j) = (1.d0 - dexp(-kappa * elnuc_dist(i, j))) * kappa_inv
+    enddo
  enddo
 END_PROVIDER
 
@@ -50,27 +50,25 @@ BEGIN_PROVIDER [double precision, rescale_een_e, (nelec, nelec, 0:ncord)]
  integer :: i, j, l
  double precision :: kappa_l
 
- 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)
+ 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
     enddo
-  enddo
  enddo
- ! More efficient to compute the exp of array than to do it in the loops 
+
  rescale_een_e = dexp(rescale_een_e)
 
- ! Later we use a formula looping on i and j=1->j-1. We need to set Rjj=0 to
- ! enable looping of j=1,nelec do l=0,ncord
- do l=0,ncord
-   do j=1,nelec
-    rescale_een_e(j, j, l) = 0.d0
-   enddo
+ do l = 0, ncord
+    do j = 1, nelec
+       rescale_een_e(j, j, l) = 0.d0
+    enddo
  enddo
 END_PROVIDER
 
-BEGIN_PROVIDER [double precision, rescale_een_n, (4, nelec, nnuc, 0:ncord)]
+BEGIN_PROVIDER [double precision, rescale_een_n, (nelec, nnuc, 0:ncord)]
  implicit none
  BEGIN_DOC
  ! R = exp(-kappa r) for electron-electron for $J_{een}$
@@ -78,43 +76,138 @@ BEGIN_PROVIDER [double precision, rescale_een_n, (4, nelec, nnuc, 0:ncord)]
  integer :: i, j, l
  double precision :: kappa_l
 
- do l=0,ncord
-   kappa_l = - dble(l) * kappa
-   do j = 1, nnuc
-     do i = 1, nelec
-       rescale_een_n(i, j, l) = kappa_l * elnuc_dist(i, j)
-     enddo
-   enddo
+ do l = 0, ncord
+    kappa_l = - dble(l) * kappa
+    do j = 1, nnuc
+       do i = 1, nelec
+          rescale_een_n(i, j, l) = kappa_l * elnuc_dist(i, j)
+       enddo
+    enddo
  enddo
  rescale_een_n = dexp(rescale_een_n)
 END_PROVIDER
 
-BEGIN_PROVIDER [double precision, rescale_een_n_deriv_e, (4,nelec, nnuc, 0:ncord)]
+BEGIN_PROVIDER [double precision, rescale_een_n_deriv_e, (4, nelec, nnuc, 0:ncord)]
  implicit none
  BEGIN_DOC
- ! R = exp(-kappa r) for electron-electron for $J_{een}$
+ ! Derivative of the scaled distance J_{een} wrt R_{ia}
  END_DOC
- integer :: i, j, l
+ integer :: i, ii, j, l, a
  double precision :: kappa_l
 
- do l=0,ncord
-   kappa_l = - dble(l) * kappa
-   do j = 1, nnuc
-     do i = 1, nelec
-       do ii=1,4
-         rescale_een_n_deriv_e(ii, i, j, l) = &
-             kappa_l * elnuc_dist_deriv_e(ii,i,j)
+ do l = 0, ncord
+    kappa_l = - dble(l) * kappa
+    do a = 1, nnuc
+       do i = 1, nelec
+          ! r'(x) \lor r''(x)
+          do ii = 1, 4
+             rescale_een_n_deriv_e(ii, i, a, l) = &
+                 kappa_l * elnuc_dist_deriv_e(ii, i, a)
+          enddo
+
+          ! \left(r''(x)+r'(x)^2\right)
+          rescale_een_n_deriv_e(4, i, a, l) = rescale_een_n_deriv_e(4, i, a, l) + &
+            rescale_een_n_deriv_e(1, i, a, l) * rescale_een_n_deriv_e(1, i, a, l) + &
+            rescale_een_n_deriv_e(2, i, a, l) * rescale_een_n_deriv_e(2, i, a, l) + &
+            rescale_een_n_deriv_e(3, i, a, l) * rescale_een_n_deriv_e(3, i, a, l)
+
+          ! \times e^{r(x)}
+          do ii = 1, 4
+             rescale_een_n_deriv_e(ii, i, a, l) = &
+                 rescale_een_n_deriv_e(ii, i, a, l) * rescale_een_n(i, a, l)
+          enddo
        enddo
-       rescale_een_n_deriv_e(4, i, j, l) = rescale_een_n_deriv_e(4, i, j, l) + &
-         rescale_een_n_deriv_e(1, i, j, l) * rescale_een_n_deriv_e(1, i, j, l) + &
-         rescale_een_n_deriv_e(2, i, j, l) * rescale_een_n_deriv_e(2, i, j, l) + &
-         rescale_een_n_deriv_e(3, i, j, l) * rescale_een_n_deriv_e(3, i, j, l) 
-       do ii=1,4
-         rescale_een_n_deriv_e(ii, i, j, l) = &
-             rescale_een_n_deriv_e(ii,i,j, l) * rescale_een_n(i, j, l)
-       enddo
-     enddo
-   enddo
+    enddo
  enddo
 END_PROVIDER
 
+BEGIN_PROVIDER [double precision, elnuc_dist_deriv_e, (4, nelec, nnuc)]
+ BEGIN_DOC
+ ! Derivative of R_{ia} wrt x
+ ! Dimensions 1-3 : dx, dy, dz
+ ! Dimension 4 : d2x + d2y + d2z
+ END_DOC
+ implicit none
+ integer :: i, ii, a
+ double precision :: ria_inv, lap
+
+ do a = 1, nnuc 
+    do i = 1, nelec
+       ria_inv = 1.0d0 / elnuc_dist(i, a)
+       lap = 0.0d0
+       do ii = 1, 3
+          elnuc_dist_deriv_e(ii, i, a) = (elec_coord(i, ii) - nuc_coord(a, ii)) * ria_inv
+          lap = ria_inv - elnuc_dist_deriv_e(ii, i, a) * elnuc_dist_deriv_e(ii, i, a) * ria_inv
+       end do
+       elnuc_dist_deriv_e(4, i, a) = lap
+    end do
+ end do
+
+END_PROVIDER
+
+BEGIN_PROVIDER [double precision, rescale_een_e_deriv_e, (4, nelec, nelec, 0:ncord)]
+ BEGIN_DOC
+ ! Derivative of the scaled distance J_{een} wrt R_{ia}
+ END_DOC
+ implicit none
+
+ integer :: i, ii, j, l
+ double precision :: kappa_l
+
+ do l = 0, ncord
+    kappa_l = - dble(l) * kappa
+    do j = 1, nelec
+       do i = 1, nelec
+          ! r'(x) \lor r''(x)
+          do ii = 1, 4
+             rescale_een_e_deriv_e(ii, i, j, l) = &
+                 kappa_l * elec_dist_deriv_e(ii, i, j)
+          enddo
+
+          ! \left(r''(x)+r'(x)^2\right)
+          rescale_een_e_deriv_e(4, i, j, l) = rescale_een_e_deriv_e(4, i, j, l) + &
+            rescale_een_e_deriv_e(1, i, j, l) * rescale_een_e_deriv_e(1, i, j, l) + &
+            rescale_een_e_deriv_e(2, i, j, l) * rescale_een_e_deriv_e(2, i, j, l) + &
+            rescale_een_e_deriv_e(3, i, j, l) * rescale_een_e_deriv_e(3, i, j, l)
+
+          ! \times e^{r(x)}
+          do ii = 1, 4
+             rescale_een_e_deriv_e(ii, i, j, l) = &
+                 rescale_een_e_deriv_e(ii, i, j, l) * rescale_een_e(i, j, l)
+          enddo
+       enddo
+    enddo
+ enddo
+END_PROVIDER
+ 
+BEGIN_PROVIDER [double precision, elec_dist_deriv_e, (4, nelec, nelec)]
+ BEGIN_DOC
+ ! Derivative of R_{ij} wrt x
+ ! Dimensions 1-3 : dx, dy, dz
+ ! Dimension 4 : d2x + d2y + d2z
+ END_DOC
+ implicit none
+ integer :: i, ii, j
+ double precision :: rij_inv, lap
+
+ do j = 1, nnuc
+    do i = 1, nelec
+       rij_inv = 1.0d0 / elec_dist(i, j)
+       lap = 0.0d0
+       do ii = 1, 3
+          elec_dist_deriv_e(ii, i, j) = (elec_coord(i, ii) - elec_coord(j, ii)) * rij_inv
+          lap = rij_inv - elec_dist_deriv_e(ii, i, j) * elec_dist_deriv_e(ii, i, j) * rij_inv
+       end do
+       elnuc_dist_deriv_e(4, i, j) = lap
+    end do
+ end do
+
+END_PROVIDER
+
+
+
+
+
+
+
+
diff --git a/tt b/tt
deleted file mode 100644
index d2f2f56..0000000
--- a/tt
+++ /dev/null
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- J_ee =   -16.838861842439634     
- J_en =   -12.324578940426710     
- J_een =    1.4478806826380817     
- J_enn_naive =  -0.38258026017432034     
- J_enn_prog =   0.45787699142151483     
- J = J_ee + J_en + J_een =   -27.715560100228263     
- The total Jastrow factor
-   9.1893583060869545E-013