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https://github.com/LCPQ/quantum_package
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Compiles again
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@ -6,6 +6,11 @@
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QPACKAGE_ROOT=${PWD}
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PACKAGES="core cryptokit"
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function asksure() {
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echo -n "Are you sure (Y/N)? "
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return $retval
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}
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if [[ -f quantum_package.rc ]]
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then
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source quantum_package.rc
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@ -14,7 +19,18 @@ make -C ocaml Qptypes.ml &> /dev/null
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if [[ $? -ne 0 ]]
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then
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rm -rf -- ${HOME}/ocamlbrew
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if [[ -d ${HOME}/ocamlbrew ]]
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then
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echo "Remove directory ${HOME}/ocamlbrew? [Y/n]"
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while read -r -n 1 -s answer; do
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if [[ $answer = [YyNn] ]]; then
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[[ $answer = [Yy] ]] && rm -rf -- ${HOME}/ocamlbrew
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[[ $answer = [Nn] ]] && exit 1
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break
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fi
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done
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fi
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scripts/fetch_from_web.py "https://raw.github.com/hcarty/ocamlbrew/master/ocamlbrew-install" ocamlbrew-install.sh
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cat < ocamlbrew-install.sh | env OCAMLBREW_FLAGS="-r" bash | tee ocamlbrew_install.log
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grep "source " ocamlbrew_install.log | grep "etc/ocamlbrew.bashrc" >> quantum_package.rc
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@ -213,53 +213,6 @@ END_PROVIDER
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END_PROVIDER
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subroutine read_dets(det,Nint,Ndet)
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use bitmasks
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implicit none
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BEGIN_DOC
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! Reads the determinants from the EZFIO file
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END_DOC
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integer, intent(in) :: Nint,Ndet
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integer(bit_kind), intent(out) :: det(Nint,2,Ndet)
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integer*8, allocatable :: psi_det_read(:,:,:)
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double precision, allocatable :: psi_coef_read(:,:)
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integer*8 :: det_8(100)
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integer(bit_kind) :: det_bk((100*8)/bit_kind)
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integer :: N_int2
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integer :: i,k
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equivalence (det_8, det_bk)
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call ezfio_get_determinants_N_int(N_int2)
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ASSERT (N_int2 == Nint)
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call ezfio_get_determinants_bit_kind(k)
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ASSERT (k == bit_kind)
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N_int2 = (Nint*bit_kind)/8
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allocate (psi_det_read(N_int2,2,Ndet))
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call ezfio_get_determinants_psi_det (psi_det_read)
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! print*,'N_int2 = ',N_int2,N_int
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! print*,'k',k,bit_kind
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! print*,'psi_det_read = ',Ndet
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do i=1,Ndet
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do k=1,N_int2
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det_8(k) = psi_det_read(k,1,i)
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enddo
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do k=1,Nint
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det(k,1,i) = det_bk(k)
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enddo
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do k=1,N_int2
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det_8(k) = psi_det_read(k,2,i)
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enddo
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do k=1,Nint
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det(k,2,i) = det_bk(k)
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enddo
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enddo
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deallocate(psi_det_read)
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end
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BEGIN_PROVIDER [ double precision, psi_coef, (psi_det_size,N_states_diag) ]
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implicit none
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BEGIN_DOC
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@ -31,45 +31,6 @@ double precision function overlap_gaussian_x(A_center,B_center,alpha,beta,power_
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overlap_gaussian_x*= fact_p
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end
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subroutine test(alpha,beta,gama,a,b,A_center,B_center,Nucl_center,overlap_x,overlap_y,overlap_z,overlap)
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implicit none
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include 'constants.F'
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integer, intent(in) :: a(3),b(3) ! powers : (x-xa)**a_x = (x-A(1))**a(1)
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double precision, intent(in) :: alpha, beta, gama ! exponents
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double precision, intent(in) :: A_center(3) ! A center
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double precision, intent(in) :: B_center (3) ! B center
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double precision, intent(in) :: Nucl_center(3) ! B center
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double precision, intent(out) :: overlap_x,overlap_y,overlap_z,overlap
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integer :: i,j
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double precision :: dx,Lx,nx,x(3)
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nx = 100000000
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Lx = 25.d0
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dx = dble(Lx/nx)
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overlap_x = 0.d0
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overlap_y = 0.d0
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overlap_z = 0.d0
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x(1) = -12.5d0
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x(2) = -12.5d0
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x(3) = -12.5d0
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do i = 1,nx
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overlap_x += (x(1) - A_center(1))**a(1) * (x(1) - B_center(1))**b(1) &
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* dexp(-alpha*(x(1) - A_center(1))**2) * dexp(-beta*(x(1) - B_center(1))**2) * dexp(-gama*(x(1) - Nucl_center(1))**2)
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overlap_y += (x(2) - A_center(2))**a(2) * (x(2) - B_center(2))**b(2) &
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* dexp(-alpha*(x(2) - A_center(2))**2) * dexp(-beta*(x(2) - B_center(2))**2) * dexp(-gama*(x(2) - Nucl_center(2))**2)
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overlap_z += (x(3) - A_center(3))**a(3) * (x(3) - B_center(3))**b(3) &
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* dexp(-alpha*(x(3) - A_center(3))**2) * dexp(-beta*(x(3) - B_center(3))**2) * dexp(-gama*(x(3) - Nucl_center(3))**2)
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x(1) += dx
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x(2) += dx
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x(3) += dx
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enddo
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overlap_x = overlap_x * dx
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overlap_y = overlap_y * dx
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overlap_z = overlap_z * dx
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overlap = overlap_x * overlap_y * overlap_z
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end
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subroutine overlap_A_B_C(dim,alpha,beta,gama,a,b,A_center,B_center,Nucl_center,overlap)
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implicit none
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