Added types.h

LICENSE

@@ -0,0 +1,27 @@
+All IRPF90 requestors MUST agree to the following license agreement which
+covers all versions of IRPF90 (source code and binaries).
+
+With regard to the IRP Fortran90 preprocessor IRPF90, together with its
+associated utility programs, with which you have supplied me a
+copy, I agree to the following conditions:
+
+   1. I will not supply a copy of the code to anyone outside my institution or
+corporation for any reason whatsoever. Instead, I will refer any requests for
+copies of the program to Anthony Scemama at CNRS. This in no way limits my making of
+copies of the code for backup purposes, or for running on more than one
+computer system at my institution or home.
+
+   2. I understand that copyright or ownership rights to IRPF90 are retained by
+Anthony Scemama and CNRS to the IRPF90 package. I will not incorporate any part
+of IRPF90 into any other program system, either for sale or for non-profit
+distribution, without written permission from Anthony Scemama and CNRS,
+
+   3. I understand that no large program such as IRPF90 can be considered to be
+bug free, and accordingly Anthony Scemama and the CNRS supplies the IRPF90 software on an "as is"
+basis, with no additional responsibility or liability,
+
+   4. This license is considered a "Research Group" license. Thus anyone
+directly associated with your research group is covered by the license and may
+share your copy of IRPF90 on all of your group's computer resources.
+
+

Makefile

@@ -8,9 +8,9 @@ FCFLAGS= -O3 -g
 #FCFLAGS= -O3 -ffast-math -L ~/QCIO/lib
 
 # Mono
-IRPF90 = irpf90
+#IRPF90 = irpf90
-FC     = ifort -static-intel -static-libgcc 
+#FC     = ifort -static-intel -static-libgcc 
-FCFLAGS= -O3 -axP 
+#FCFLAGS= -O3 -axP 
 
 SRC=
 OBJ=

Util.irp.f

@@ -0,0 +1,98 @@
+
+double precision function Boys(x,n)
+ implicit none
+ include 'constants.F'
+
+ real, intent(in)     :: x
+ integer, intent(in)  :: n
+
+ integer :: k
+
+ real, parameter    :: thr = 6.
+ integer ,parameter :: Nmax = 20
+
+ double precision :: fact,fact2
+
+ if (n == 0) then
+   if (x > thr) then
+     Boys = 0.5d0*sqrt(pi/x)
+   else
+     Boys = 1.d0/dble(2*n+1)
+     do k=1,Nmax
+       Boys = Boys + (-x)**k/dble(fact(k)*(2*n+2*k+1)) 
+     enddo
+     
+   endif
+
+ else
+   if (x > thr) then
+     Boys = fact2(2*n-1)*0.5d0**(n+1)*sqrt(pi/x**(2*n+1))
+   else
+     Boys = 1.d0/dble(2*n+1)
+     do k=1,Nmax
+       Boys = Boys + (-x)**k/dble(fact(k)*(2*n+2*k+1)) 
+     enddo
+   endif
+ endif
+
+end function
+
+double precision function fact2(n)
+  implicit none
+  integer :: n
+  double precision, save :: memo(1:100)
+  integer, save :: memomax = 1 
+  
+  ASSERT (mod(n,2) /= 0)
+  if (n<=memomax) then
+    if (n<3) then
+      fact2 = 1.d0
+    else
+      fact2 = memo(n)
+    endif
+    return
+  endif
+
+  integer :: i
+  memo(1) = 1.d0
+  do i=memomax+2,min(n,99),2
+    memo(i) = memo(i-2)* float(i)
+  enddo
+  memomax = min(n,99)
+  fact2 = memo(memomax)
+
+  do i=101,n,2
+    fact2 = fact2*float(i)
+  enddo
+
+end function
+
+
+double precision function fact(n)
+  implicit none
+  integer :: n
+  double precision, save :: memo(1:100)
+  integer, save :: memomax = 1 
+  
+  if (n<=memomax) then
+    if (n<2) then
+      fact = 1.d0
+    else
+      fact = memo(n)
+    endif
+    return
+  endif
+
+  integer :: i
+  memo(1) = 1.d0
+  do i=memomax+1,min(n,100)
+    memo(i) = memo(i-1)*float(i)
+  enddo
+  memomax = min(n,100)
+  fact = memo(memomax)
+  do i=101,n
+    fact = fact*float(i)
+  enddo
+end function
+
+

ao.irp.f

@@ -134,20 +134,6 @@ END_PROVIDER
 
 END_PROVIDER
 
-double precision function ddfact2(n)
-  implicit none
-  integer :: n
-  
-  ASSERT (mod(n,2) /= 0)
-
-  integer :: i
-  ddfact2 = 1.
-  do i=1,n,2
-    ddfact2 = ddfact2 * float(i)
-  enddo
-  
-end function
-
 double precision function rintgauss(n)
   implicit none
 
@@ -163,9 +149,9 @@ double precision function rintgauss(n)
   else if ( mod(n,2) == 1) then
     rintgauss = 0.
   else
-    double precision :: ddfact2
+    double precision :: fact2
     rintgauss = rintgauss/(2.**(n/2))
-    rintgauss = rintgauss * ddfact2(n-1)
+    rintgauss = rintgauss * fact2(n-1)
   endif
 end function
 

types.F

@@ -0,0 +1,14 @@
+      integer, parameter :: t_Gaussian = 1
+      integer, parameter :: t_Slater   = 2
+
+      integer, parameter :: t_Brownian = 3 
+      integer, parameter :: t_Langevin = 4 
+
+      integer, parameter :: t_VMC      = 5 
+      integer, parameter :: t_DMC      = 6 
+      integer, parameter :: t_CI       = 7 
+
+      character*(32)     :: types(t_CI) = &
+      (/ "Gaussian", "Slater", "Brownian", "Langevin", &
+         "VMC", "DMC", "CI" /)
+