Initial commit

.gitignore

@@ -0,0 +1,5 @@
+IRPF90_temp/
+IRPF90_man/
+irpf90.make
+irpf90_entities
+tags

Makefile

@@ -0,0 +1,16 @@
+IRPF90 = irpf90 -a -d
+FC     = gfortran
+FCFLAGS= -O2 -ffree-line-length-none -I .
+NINJA  = ninja
+AR     = ar
+RANLIB = ranlib
+
+SRC=
+OBJ=
+LIB=
+
+-include irpf90.make
+export
+
+irpf90.make: $(filter-out IRPF90_temp/%, $(wildcard */*.irp.f)) $(wildcard *.irp.f) $(wildcard *.inc.f) Makefile 
+	$(IRPF90)

README.org

@@ -0,0 +1,3 @@
+* IRPJAST
+
+CHAMP's Jastrow factor computation using the IRPF90 method

electrons.irp.f

@@ -0,0 +1,56 @@
+BEGIN_PROVIDER [ integer, nelec ]
+ implicit none
+ BEGIN_DOC
+ ! Number of electrons
+ END_DOC
+ nelec = 2
+END_PROVIDER
+
+
+BEGIN_PROVIDER [ double precision, elec_coord, (nelec, 3) ]
+ implicit none
+ BEGIN_DOC
+ ! Electron coordinates
+ END_DOC
+ integer :: i,j
+ do j = 1 , 3
+   do i = 1, nelec
+     call random_number(elec_coord(i, j))
+   enddo
+ enddo
+
+END_PROVIDER
+
+BEGIN_PROVIDER [ double precision, elec_dist, (nelec, nelec) ]
+ implicit none
+ BEGIN_DOC
+ ! e-e distance
+ END_DOC
+ integer :: i,j
+ double precision :: x,y,z
+ do j = 1, nelec
+  do i = 1, nelec
+    x = elec_coord(i, 1) - elec_coord(j, 1)
+    y = elec_coord(i, 2) - elec_coord(j, 2)
+    z = elec_coord(i, 3) - elec_coord(j, 3)
+    elec_dist(i, j) = dsqrt( x*x + y*y + z*z )
+  enddo
+ enddo
+END_PROVIDER
+
+BEGIN_PROVIDER [double precision, factor_ee]
+ implicit none
+ BEGIN_DOC
+ ! Electron-electron contribution to Jastrow factor
+ END_DOC
+ do j = 1 , nelec
+    do i = 1, nelec
+       do p = 2, nbord
+          pow_ser = pow_ser + bord_vect(p + 1) * rescale_ee(i, j) ** p
+       end do
+       factor_ee = factor_ee + bord_vect(1) * rescale_ee(i, j) &
+            / (1 + bord_vect(2) * rescale_ee(i, j)) + pow_ser
+    end do
+ end do
+ factor_ee = 0.5d0 * factor_ee
+END_PROVIDER

jastrow.irp.f

@@ -0,0 +1,8 @@
+program jastrow
+  implicit none
+  print *, elec_coord
+  print *, ''
+  print *, elec_dist
+  print *, ''
+  print *, rescale_ee
+end program

nuclei.irp.f

@@ -0,0 +1,57 @@
+BEGIN_PROVIDER [ integer, nnuc ]
+ implicit none
+ BEGIN_DOC
+ ! Number of nuclei
+ END_DOC
+ nnuc = 2
+END_PROVIDER
+
+
+BEGIN_PROVIDER [ double precision, nuc_coord, (nnuc, 3) ]
+ implicit none
+ BEGIN_DOC
+ ! Nuclei coordinates
+ END_DOC
+ integer :: i, j
+ do j = 1 , 3
+   do i = 1, nnuc
+     call random_number(nuc_coord(i, j))
+   enddo
+ enddo
+
+END_PROVIDER
+
+BEGIN_PROVIDER [ double precision, elnuc_dist, (nnuc, nnuc) ]
+ implicit none
+ BEGIN_DOC
+ ! e-n distance
+ END_DOC
+ integer :: i, j
+ double precision :: x, y, z
+ do j = 1, nnuc
+  do i = 1, nelec
+    x = elec_coord(i, 1) - nuc_coord(j, 1)
+    y = elec_coord(i, 2) - nuc_coord(j, 2)
+    z = elec_coord(i, 3) - nuc_coord(j, 3)
+    elnuc_dist(i, j) = dsqrt( x*x + y*y + z*z )
+  enddo
+ enddo
+END_PROVIDER
+
+BEGIN_PROVIDER [double precision, factor_en]
+ implicit none
+ BEGIN_DOC
+ ! Electron-nuclei contribution to Jastrow factor
+ END_DOC
+ integer :: i, j, p
+ double precision :: pow_ser
+ do j = 1 , nnuc
+    do i = 1, nnuc
+       do p = 2, naord
+          pow_ser = pow_ser + aord_vect(p + 1) * rescale_en(i, j) ** p
+       end do
+       factor_en = factor_en + aord_vect(1) * rescale_en(i, j) &
+            / (1 + aord_vect(2) * rescale_en(i, j)) + pow_ser
+    end do
+ end do
+END_PROVIDER

orders.irp.f

@@ -0,0 +1,53 @@
+BEGIN_PROVIDER [integer, naord]
+ implicit none
+ BEGIN_DOC
+ ! Expansion order for f_en
+ END_DOC 
+ naord = 5   
+END_PROVIDER
+
+BEGIN_PROVIDER [integer, nbord]
+ implicit none
+ BEGIN_DOC
+ ! Expansion order for f_ee
+ END_DOC 
+ nbord = 5   
+END_PROVIDER
+
+BEGIN_PROVIDER [integer, ncord]
+ implicit none
+ BEGIN_DOC
+ ! Expansion order for f_een
+ END_DOC 
+ ncord = 5   
+END_PROVIDER
+
+BEGIN_PROVIDER [double precision, aord_vect, (naord)]
+ implicit none
+ BEGIN_DOC
+ ! Vector of the `a' coefficients
+ END_DOC
+ do i = 1, naord 
+    call random_number(aord_vect)
+ end do
+END_PROVIDER
+
+BEGIN_PROVIDER [double precision, bord_vect, (nbord)]
+ implicit none
+ BEGIN_DOC
+ ! Vector of the `b' coefficients
+ END_DOC
+ do i = 1, nbord 
+    call random_number(bord_vect)
+ end do
+END_PROVIDER
+
+BEGIN_PROVIDER [double precision, cord_vect, (ncord)]
+ implicit none
+ BEGIN_DOC
+ ! Vector of the `b' coefficients
+ END_DOC
+ do i = 1, ncord 
+    call random_number(cord_vect)
+ end do
+END_PROVIDER

rescale.irp.f

@@ -0,0 +1,41 @@
+BEGIN_PROVIDER [ double precision, kappa ]
+ implicit none
+ BEGIN_DOC
+ ! Constant in rescaling
+ END_DOC
+ kappa = 1.5d0
+END_PROVIDER
+
+BEGIN_PROVIDER [ double precision, kappa_inv ]
+ implicit none
+ BEGIN_DOC
+ ! inverse of kappa
+ END_DOC
+ kappa_inv = 1.d0/kappa
+END_PROVIDER
+
+BEGIN_PROVIDER [ double precision, rescale_ee, (nelec, nelec) ]
+ implicit none
+ BEGIN_DOC
+ ! R = (1 - exp(-kappa r))/kappa for electron-electron
+ END_DOC
+ integer :: i, j
+ do j=1,nelec
+   do i=1,nelec
+     rescale_ee(i, j) = (1.d0 - dexp(-kappa * elec_dist(i, j))) * kappa_inv
+   enddo
+ enddo
+END_PROVIDER
+
+BEGIN_PROVIDER [ double precision, rescale_en, (nelec, nnuc) ]
+ implicit none
+ BEGIN_DOC
+ ! R = (1 - exp(-kappa r))/kappa for electron-nucleus
+ END_DOC
+ 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
+ enddo
+END_PROVIDER