Added input files

Makefile

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

OUT_GF0

@@ -1,5 +0,0 @@
-  0.17703281415941130     
-  0.17332587478375222     
-  0.51043161486617861     
- The total Jastrow factor
-   2.3650290467901534     

OUT_REF

@@ -1,5 +0,0 @@
-  0.278125485678554     
-  0.308815718675770     
-  0.533040790952379     
- The total Jastrow factor
-   3.06479902202983     

el_nuc_el.irp.f

@@ -3,12 +3,11 @@ 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, cidx
+ integer :: i, j, alpha, p, k, l, lmax
  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
@@ -45,6 +44,7 @@ BEGIN_PROVIDER [double precision, factor_een]
                   z = b
                 endif
                 do l = iand(p - k, 1), lmax, 2
+                   ! This can be used in case of a flatten cord_vect
                    ! cidx = 1 + l + (ncord + 1) * k + (ncord + 1) * (ncord + 1) * (p - 1) + &
                    !      (ncord + 1) * (ncord + 1) * ncord * (alpha - 1)
                    factor_een = factor_een + cord_vect(l, k, p, alpha) * (y + z) * t

elec_coord.txt

@@ -0,0 +1,10 @@
+  0.47107089936082125     0.36934601008972345        0.13813129163530469
+  0.11734479025488309     0.36584274529092520	     0.92672173271006275
+  0.35754797210216693     0.24703841579308339	     0.17042939824115788
+  0.31813480208419698     0.81855922566341688	     0.93785308019180225
+  0.69675380000569165     0.48537277058577866	     2.8246759780116260E-002
+  0.42646034508932040     5.1852406712776689E-002    0.93402091856761427
+  0.85418292218111624     0.51831660694819415	     0.26738545106704503
+  0.34322893096420737     0.80132196716714288	     0.33887619652274625
+  0.69754618540855695     0.39691148679374866	     0.12716214781484358
+  0.57090264858892203	  0.70538842967387250	     0.31300897404191264

electrons.irp.f

@@ -3,7 +3,7 @@ BEGIN_PROVIDER [ integer, nelec ]
  BEGIN_DOC
  ! Number of electrons
  END_DOC
- nelec = 100
+ nelec = 10
 END_PROVIDER
 
 
@@ -12,14 +12,14 @@ BEGIN_PROVIDER [ double precision, elec_coord, (nelec, 3) ]
  BEGIN_DOC
  ! Electron coordinates
  END_DOC
- integer :: i,j
+ character(len=*), parameter :: FILE_NAME = "elec_coord.txt"
- PROVIDE seed
+ integer :: fu, rc
- do j = 1 , 3
+
-   do i = 1, nelec
+ open(action='read', file=FILE_NAME, iostat=rc, newunit=fu)
-     call random_number(elec_coord(i, j))
+
-   enddo
+ read(fu, *) elec_coord
- enddo
+
- FREE seed
+ close(fu)
 
 END_PROVIDER
 

geometry.txt

@@ -0,0 +1,2 @@
+0.000000  0.000000  0.000000
+0.000000  0.000000  2.059801

jast_coeffs.txt

@@ -0,0 +1,190 @@
+   4.7107089936082125E-004
+   1.1734479025488309E-004
+   3.5754797210216693E-004
+   3.1813480208419699E-004
+   6.9675380000569162E-004
+   4.7107089936082121E-008
+   1.1734479025488308E-008
+   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
+   2.5361974009558710E-006
+   8.3022917885344452E-006
+   3.9304102414302272E-007
+   4.6287756683245075E-006
+   4.8818348901487870E-006
+   5.4217534412207837E-006
+   9.2515623629987977E-006
+   5.6776909044188313E-008
+   8.5143283852193907E-006
+   8.4916543326313185E-006
+   2.6803664649533946E-006
+   3.8619825277037558E-007
+   4.1645240139124852E-007
+   4.7076790048846678E-006
+   3.7400607062400029E-006
+   6.5903674693304497E-007
+   7.0511416830091020E-006
+   7.1970472254075054E-006
+   8.3779145190230263E-006
+   4.4720525973186892E-006
+   5.3527028821450744E-006
+   3.2469611963900162E-006
+   2.7474685177806738E-006
+   2.8766396048376057E-006
+   3.0832590779442896E-007
+   1.1970794212078929E-006
+   9.8875410686779822E-006
+   3.8833096533945047E-006
+   6.5493531824651745E-006
+   4.8669577823889157E-006
+   3.0536887907279188E-006
+   1.5453212737038092E-006
+   4.2010386366569512E-006
+   3.4608479854625175E-006
+   5.5863755844856395E-006
+   3.1626318255858814E-006
+   8.9535689383160287E-006
+   2.7295097461499133E-006
+   6.5761403856116881E-006
+   9.9777710552222946E-006
+   5.7483205746228453E-006
+   7.2938932476699272E-006
+   1.8975608710106486E-006
+   9.0217837038189077E-006
+   9.2351027820514674E-006
+   2.6491154807706522E-006
+   1.5921008779667090E-006
+   8.6057966599747186E-006
+   3.7446440900687352E-006
+   3.4272640538904732E-006
+   2.0533004904915601E-006
+   9.2668744161565381E-006
+   5.7347639398840740E-006
+   2.1537537756204565E-006
+   4.9515420151455622E-006
+   2.5237493063925278E-006
+   8.7662988099822665E-006
+   6.5819974241574931E-007
+   9.2929324306096999E-006
+   3.4693265321361314E-006
+   4.5904275891192394E-007
+   4.3467474285524594E-006
+   5.6775174141423421E-007
+   4.2394412605675084E-006
+   6.9012994065703607E-008
+   6.2566316036101626E-006
+   3.7163201120581581E-007
+   5.4155288561946149E-006
+   1.8786819174573623E-006
+   8.4967241033663055E-006
+   2.6961279691572182E-006
+   1.7416078313976980E-006
+   2.1226880367527847E-006
+   5.6985152337693010E-006
+   4.5338244070194161E-007
+   8.1224288329971305E-006
+   1.2583441000010966E-007
+   4.0920562284569457E-006
+   7.6329426691450179E-006
+   1.7160963129884001E-006
+   6.6076648110477140E-006
+   1.0731735278990562E-006
+   6.1073303601923391E-006
+   1.8860699966918250E-006
+   7.1975926015998006E-007
+   4.3303800633873823E-006
+   2.7581618400452237E-006
+   6.0028583379676688E-006
+   7.7027018498727923E-006
+   3.6999785309263525E-006
+   7.4314767294185678E-006
+   1.4088729129277634E-006
+   6.8721711355692943E-006
+   5.6081301435941245E-006
+   1.8073198064823138E-006
+   3.2030269920557565E-006
+   4.6370278037429165E-006
+   3.2322542793190805E-006
+   8.0124486124572907E-007
+   4.1995613708513501E-006
+   3.4756871649772262E-006
+   8.0509458007326399E-006
+   6.5522790234765574E-006
+   2.5617201839219564E-007
+   9.6199052717720368E-006
+   5.1882924569606104E-006
+   4.4263082100511957E-006
+   7.7019916315718217E-006
+   7.9953275316002850E-006
+   2.4508656586831879E-007
+   1.9660391811454640E-006
+   1.1556395663871900E-007
+   7.2925513202755867E-007
+   8.6334898352408556E-006
+   9.1764148916426310E-006
+   1.9877147326789627E-006
+   6.6911730452935485E-006
+   4.8461832878537443E-006
+   9.5998598209927511E-007
+   6.5297643919457324E-006
+   3.3382674828396801E-006

jastrow_provider.irp.f

@@ -3,18 +3,6 @@ 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

nuclei.irp.f

@@ -3,7 +3,18 @@ BEGIN_PROVIDER [ integer, nnuc ]
  BEGIN_DOC
  ! Number of nuclei
  END_DOC
- nnuc = 10
+ nnuc = 2
+END_PROVIDER
+
+
+BEGIN_PROVIDER [ integer, typenuc ]
+&BEGIN_PROVIDER [integer, typenuc_arr, (nnuc)]
+ implicit none
+ BEGIN_DOC
+ ! Number of nuclei
+ END_DOC
+ typenuc = 1
+ typenuc_arr = (/1, 1/)
 END_PROVIDER
 
 
@@ -12,12 +23,14 @@ BEGIN_PROVIDER [ double precision, nuc_coord, (nnuc, 3) ]
  BEGIN_DOC
  ! Nuclei coordinates
  END_DOC
- integer :: i, j
+ character(len=*), parameter :: FILE_NAME = "geometry.txt"
- do j = 1 , 3
+ integer :: fu, rc
-   do i = 1, nnuc
+ 
-     nuc_coord(i, j) = dble(i) 
+ open(action='read', file=FILE_NAME, iostat=rc, newunit=fu)
-   enddo
+
- enddo
+ read(fu, *) nuc_coord 
+ 
+ close(fu)
 
 END_PROVIDER
 
@@ -43,21 +56,21 @@ BEGIN_PROVIDER [double precision, factor_en]
  BEGIN_DOC
  ! Electron-nuclei contribution to Jastrow factor
  END_DOC
- integer :: i, j, p
+ integer :: i, j, p, q
  double precision :: pow_ser, x
 
  factor_en = 0.0d0
  pow_ser = 0.0d0
 
  do j = 1 , nnuc
-    do i = 1, nnuc
+    do i = 1, nelec
        x = rescale_en(i, j)
        do p = 2, naord
           x = x * rescale_en(i, j) 
-          pow_ser = pow_ser + aord_vect(p) * x
+          pow_ser = pow_ser + aord_vect(p, typenuc_arr(j)) * x
        end do
-       factor_en = factor_en + aord_vect(1) * rescale_en(i, j) &
+       factor_en = factor_en + aord_vect(1, typenuc_arr(j)) * rescale_en(i, j) &
-            / (1 + aord_vect(2) * rescale_en(i, j)) + pow_ser
+            / (1 + aord_vect(2, typenuc_arr(j)) * rescale_en(i, j)) + pow_ser
     end do
  end do
 

orders.irp.f

@@ -22,21 +22,18 @@ BEGIN_PROVIDER [integer, ncord]
  ncord = 5
 END_PROVIDER
 
-BEGIN_PROVIDER [double precision, aord_vect, (naord)]
+BEGIN_PROVIDER [double precision, aord_vect, (naord, typenuc)]
 &BEGIN_PROVIDER [double precision, bord_vect, (nbord)]
-&BEGIN_PROVIDER [double precision, cord_vect, (0:ncord , 0:ncord  , ncord , nnuc)]
+&BEGIN_PROVIDER [double precision, cord_vect, (0:ncord , 0:ncord  , ncord , typenuc)]
  implicit none
  BEGIN_DOC
-! Read Jastow coefficients from file (NEEDS OPTIMIZATION!)
+ ! Read Jastow coefficients from file
  END_DOC
  PROVIDE naord
  PROVIDE nbord
  PROVIDE ncord
-character(len=*), parameter :: FILE_NAME = "orders_inp"
+ character(len=*), parameter :: FILE_NAME = "jast_coeffs.txt"
-integer :: i, fu, rc, maxord
+ integer :: i, fu, rc
-double precision, dimension((ncord + 1) * (ncord + 1) * ncord * nnuc) :: allord_vect
-
-maxord = (ncord + 1) * (ncord + 1) * ncord * nnuc + naord + nbord
  
  open(action='read', file=FILE_NAME, iostat=rc, newunit=fu)
  
@@ -47,38 +44,3 @@ read(fu, *)  cord_vect
  close(fu)
 
 END_PROVIDER
-
-! BEGIN_PROVIDER [double precision, aord_vect, (naord)]
-!  implicit none
-!  BEGIN_DOC
-!  ! Vector of the `a' coefficients
-!  END_DOC
-!  integer :: i
-!  PROVIDE seed
-!  call random_number(aord_vect)
-!  aord_vect = aord_vect*.1d-2
-!  FREE seed
-! END_PROVIDER
-! 
-! BEGIN_PROVIDER [double precision, bord_vect, (nbord)]
-!  implicit none
-!  BEGIN_DOC
-!  ! Vector of the `b' coefficients
-!  END_DOC
-!  integer :: i
-!  PROVIDE seed
-!  call random_number(bord_vect)
-!  bord_vect = bord_vect*.1d-6
-!  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_0 = cord_vect_0 * .1d-4
-!  FREE seed
-! END_PROVIDER

random.irp.f

@@ -19,5 +19,3 @@ BEGIN_PROVIDER [ integer, seed, (seed_size) ]
  call random_seed(put=seed)
 
 END_PROVIDER
-
-

rescale.irp.f

@@ -3,7 +3,7 @@ BEGIN_PROVIDER [ double precision, kappa ]
  BEGIN_DOC
  ! Constant in rescaling
  END_DOC
- kappa = 1.5d0
+ kappa = 0.6d0
 END_PROVIDER
 
 BEGIN_PROVIDER [ double precision, kappa_inv ]