Compiles again

scripts/install_ocaml.sh

@@ -6,6 +6,11 @@
 QPACKAGE_ROOT=${PWD}
 PACKAGES="core cryptokit"
 
+function asksure() {
+  echo -n "Are you sure (Y/N)? "
+  return $retval
+}
+
 if [[ -f quantum_package.rc ]]
 then
   source quantum_package.rc
@@ -14,7 +19,18 @@ make -C ocaml Qptypes.ml &> /dev/null
 if [[ $? -ne 0 ]]
 then
 
-  rm -rf -- ${HOME}/ocamlbrew
+  if [[ -d ${HOME}/ocamlbrew ]]
+  then
+    echo "Remove directory ${HOME}/ocamlbrew? [Y/n]"
+    while read -r -n 1 -s answer; do
+      if [[ $answer = [YyNn] ]]; then
+         [[ $answer = [Yy] ]] && rm -rf -- ${HOME}/ocamlbrew
+         [[ $answer = [Nn] ]] && exit 1
+        break
+      fi
+    done
+    
+  fi
   scripts/fetch_from_web.py "https://raw.github.com/hcarty/ocamlbrew/master/ocamlbrew-install" ocamlbrew-install.sh 
   cat < ocamlbrew-install.sh | env OCAMLBREW_FLAGS="-r" bash | tee ocamlbrew_install.log
   grep "source " ocamlbrew_install.log | grep "etc/ocamlbrew.bashrc"  >> quantum_package.rc

src/Dets/determinants.irp.f

@@ -213,53 +213,6 @@ END_PROVIDER
 END_PROVIDER 
 
 
-subroutine read_dets(det,Nint,Ndet)
-  use bitmasks
-  implicit none
-  BEGIN_DOC
-  ! Reads the determinants from the EZFIO file
-  END_DOC
-  
-  integer, intent(in)            :: Nint,Ndet
-  integer(bit_kind), intent(out) :: det(Nint,2,Ndet)
-  integer*8, allocatable         :: psi_det_read(:,:,:)
-  double precision, allocatable  :: psi_coef_read(:,:)
-  integer*8                      :: det_8(100)
-  integer(bit_kind)              :: det_bk((100*8)/bit_kind)
-  integer                        :: N_int2
-  integer                        :: i,k
-  equivalence (det_8, det_bk)
-  
-  call ezfio_get_determinants_N_int(N_int2)
-  ASSERT (N_int2 == Nint)
-  call ezfio_get_determinants_bit_kind(k)
-  ASSERT (k == bit_kind)
-  
-  N_int2 = (Nint*bit_kind)/8
-  allocate (psi_det_read(N_int2,2,Ndet))
-  call ezfio_get_determinants_psi_det (psi_det_read)
-! print*,'N_int2 = ',N_int2,N_int
-! print*,'k',k,bit_kind
-! print*,'psi_det_read = ',Ndet
-  do i=1,Ndet
-    do k=1,N_int2
-      det_8(k) = psi_det_read(k,1,i)
-    enddo
-    do k=1,Nint
-      det(k,1,i) = det_bk(k)
-    enddo
-    do k=1,N_int2
-      det_8(k) = psi_det_read(k,2,i)
-    enddo
-    do k=1,Nint
-      det(k,2,i) = det_bk(k)
-    enddo
-  enddo
-  deallocate(psi_det_read)
-  
-end
-
-
 BEGIN_PROVIDER [ double precision, psi_coef, (psi_det_size,N_states_diag) ]
   implicit none
   BEGIN_DOC

src/Utils/one_e_integration.irp.f

@@ -31,45 +31,6 @@ double precision function overlap_gaussian_x(A_center,B_center,alpha,beta,power_
   overlap_gaussian_x*= fact_p
 end
 
-subroutine test(alpha,beta,gama,a,b,A_center,B_center,Nucl_center,overlap_x,overlap_y,overlap_z,overlap)
-   implicit none
-  include 'constants.F'
- integer, intent(in)            :: a(3),b(3)         ! powers : (x-xa)**a_x = (x-A(1))**a(1)
- double precision, intent(in)   :: alpha, beta, gama ! exponents
- double precision, intent(in)   :: A_center(3)       ! A center
- double precision, intent(in)   :: B_center (3)      ! B center
- double precision, intent(in)   :: Nucl_center(3)    ! B center
- double precision, intent(out)  :: overlap_x,overlap_y,overlap_z,overlap
- integer :: i,j
- double precision :: dx,Lx,nx,x(3)
- nx = 100000000
- Lx = 25.d0
- dx = dble(Lx/nx)
- overlap_x = 0.d0
- overlap_y = 0.d0
- overlap_z = 0.d0
- x(1) = -12.5d0
- x(2) = -12.5d0
- x(3) = -12.5d0
- do i = 1,nx 
-  overlap_x += (x(1) - A_center(1))**a(1) * (x(1) - B_center(1))**b(1) &
-              * dexp(-alpha*(x(1) - A_center(1))**2) * dexp(-beta*(x(1) - B_center(1))**2) * dexp(-gama*(x(1) - Nucl_center(1))**2) 
-
-  overlap_y += (x(2) - A_center(2))**a(2) * (x(2) - B_center(2))**b(2) &
-              * dexp(-alpha*(x(2) - A_center(2))**2) * dexp(-beta*(x(2) - B_center(2))**2) * dexp(-gama*(x(2) - Nucl_center(2))**2) 
-  overlap_z += (x(3) - A_center(3))**a(3) * (x(3) - B_center(3))**b(3) &
-              * dexp(-alpha*(x(3) - A_center(3))**2) * dexp(-beta*(x(3) - B_center(3))**2) * dexp(-gama*(x(3) - Nucl_center(3))**2) 
-  x(1) += dx
-  x(2) += dx
-  x(3) += dx
- enddo
- overlap_x = overlap_x * dx
- overlap_y = overlap_y * dx
- overlap_z = overlap_z * dx
- overlap = overlap_x * overlap_y * overlap_z
-
-end
-
 
 subroutine overlap_A_B_C(dim,alpha,beta,gama,a,b,A_center,B_center,Nucl_center,overlap)
  implicit none