Fix nuclei formula

Makefile

@@ -2,7 +2,7 @@ IRPF90 = irpf90  #-a -d
 FC     = gfortran
 FCFLAGS= -O2 -ffree-line-length-none -I .
 NINJA  = ninja
-AR     = ar
+ARCHIVE= ar crs
 RANLIB = ranlib
 
 SRC=

electrons.irp.f

@@ -6,6 +6,14 @@ BEGIN_PROVIDER [ integer, nelec ]
  nelec = 10
 END_PROVIDER
 
+BEGIN_PROVIDER [ integer, nelec_up ]
+ implicit none
+ BEGIN_DOC
+ ! Number of alpha and beta electrons
+ END_DOC
+ nelec_up = 5
+END_PROVIDER
+
 
 BEGIN_PROVIDER [ double precision, elec_coord, (nelec, 3) ]
  implicit none
@@ -22,6 +30,7 @@ BEGIN_PROVIDER [ double precision, elec_coord, (nelec, 3) ]
  end do
 
  close(fu)
+
 END_PROVIDER
 
 BEGIN_PROVIDER [ double precision, elec_dist, (nelec, nelec) ]
@@ -48,22 +57,30 @@ BEGIN_PROVIDER [double precision, factor_ee]
  ! Electron-electron contribution to Jastrow factor
  END_DOC
  integer :: i, j, p
- double precision :: pow_ser, x
+ double precision :: pow_ser, x, b_one
 
  factor_ee = 0.0d0
- pow_ser = 0.0d0
 
  do j = 1, nelec
     do i = 1, nelec
-       x = rescale_ee(i, j) * rescale_ee(i, j)
+       x = rescale_ee(i, j) 
+       pow_ser = 0.0d0
        do p = 2, nbord
           x = x * rescale_ee(i, j)
           pow_ser = pow_ser + bord_vect(p + 1) * x
        end do
-       factor_ee = factor_ee + bord_vect(1) * rescale_ee(i, j) &
+
+       if (i <= nelec_up .or. j >= nelec_up) then
+           b_one = bord_vect(1) * 0.5d0
+       else
+	   b_one = bord_vect(1)
+       end if
+
+       factor_ee = factor_ee + b_one * rescale_ee(i, j) &
             / (1.0d0 + bord_vect(2) * rescale_ee(i, j)) + pow_ser
     end do
  end do
 
  factor_ee = 0.5d0 * factor_ee
+
 END_PROVIDER

jast_coeffs.txt

@@ -1,35 +1,35 @@
--0.00008444
--0.00003393
-0.00009230
--0.00006224
--0.00007552
-0.00009380
-0.00001181
-0.00009928
--0.00007969
-0.00001493
-0.00007319
--0.00004341
--0.00002337
-0.00007838
--0.00006033
--0.00002512
-0.00004281
-0.00004631
--0.00008111
--0.00001758
-0.00002855
-0.00008134
--0.00003731
-0.00002581
-0.00007723
--0.00007482
--0.00004745
--0.00006915
--0.00008698
--0.00001448
--0.00005086
-0.00001145
--0.00003374
-0.00009208
-0.00007611
+0.00000000
+0.00000000
+-0.380512
+-0.157996
+-0.031558
+0.021512
+0.5000000
+0.153660
+0.0672262
+0.021570
+0.0073096
+0.002866
+0.571702
+-0.5142530
+-0.513043
+0.009486
+-0.004205
+0.4263258
+0.0828815
+0.0051186
+-0.0029978
+-0.0052704
+-0.000075
+-0.0830165
+0.0145434
+0.0514351
+0.000925
+-0.0040991
+0.0043276
+-0.00165447
+0.002614
+-0.001477
+-0.0011370
+-0.04010475
+0.00610671

jastrow_provider.irp.f

@@ -8,7 +8,7 @@ BEGIN_PROVIDER [ double precision, jastrow_full ]
  print *, factor_ee
  print *, factor_en
  print *, factor_een
- 
+
  jastrow_full = dexp(factor_ee + factor_en + factor_een)
 
 END_PROVIDER

nuclei.irp.f

@@ -62,11 +62,11 @@ BEGIN_PROVIDER [double precision, factor_en]
  double precision :: pow_ser, x
 
  factor_en = 0.0d0
- pow_ser = 0.0d0
 
  do j = 1 , nnuc
     do i = 1, nelec
-       x = rescale_en(i, j) * rescale_en(i, j)
+       x = rescale_en(i, j) 
+       pow_ser = 0.0d0
        do p = 2, naord
           x = x * rescale_en(i, j) 
           pow_ser = pow_ser + aord_vect(p + 1, typenuc_arr(j)) * x
@@ -76,5 +76,4 @@ BEGIN_PROVIDER [double precision, factor_en]
     end do
  end do
 
- factor_en = 0.5d0 * factor_en
 END_PROVIDER

orders.irp.f

@@ -47,8 +47,8 @@ BEGIN_PROVIDER [integer, dim_cord_vect]
 END_PROVIDER
  
 
-BEGIN_PROVIDER [double precision, aord_vect, (0:naord, typenuc)]
-&BEGIN_PROVIDER [double precision, bord_vect, (0:nbord)]
+BEGIN_PROVIDER [double precision, aord_vect, (naord + 1, typenuc)]
+&BEGIN_PROVIDER [double precision, bord_vect, (nbord + 1)]
 &BEGIN_PROVIDER [double precision, cord_vect, (dim_cord_vect, typenuc)]
  implicit none
  BEGIN_DOC

random.irp.f

@@ -1,21 +0,0 @@
-BEGIN_PROVIDER [ integer, seed_size ]
- implicit none
- BEGIN_DOC
- ! Size of the random seed
- END_DOC
-  call random_seed(size=seed_size)
-
-END_PROVIDER
-
-BEGIN_PROVIDER [ integer, seed, (seed_size) ]
- implicit none
- BEGIN_DOC
- ! Random seed
- END_DOC
- integer :: i
- do i=1,seed_size
-   seed(i) = i
- enddo
- call random_seed(put=seed)
-
-END_PROVIDER