From dc590f5bb576a1b9ca495aed275c7e27cf863eb6 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Thu, 8 Jan 2015 20:35:29 +0100 Subject: [PATCH] Compiles again --- scripts/install_ocaml.sh | 18 +++++++++++- src/Dets/determinants.irp.f | 47 ------------------------------- src/Utils/one_e_integration.irp.f | 39 ------------------------- 3 files changed, 17 insertions(+), 87 deletions(-) diff --git a/scripts/install_ocaml.sh b/scripts/install_ocaml.sh index fe9dde2f..82c367c7 100755 --- a/scripts/install_ocaml.sh +++ b/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 diff --git a/src/Dets/determinants.irp.f b/src/Dets/determinants.irp.f index cf8630f5..70af8ab6 100644 --- a/src/Dets/determinants.irp.f +++ b/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 diff --git a/src/Utils/one_e_integration.irp.f b/src/Utils/one_e_integration.irp.f index 79db5473..ec1e4200 100644 --- a/src/Utils/one_e_integration.irp.f +++ b/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