diff --git a/AUTHORS b/AUTHORS index 4e7cce4b..18d99e25 100644 --- a/AUTHORS +++ b/AUTHORS @@ -4,12 +4,14 @@ - Thomas Applencourt - Anouar Benali - Michel Caffarel +- Vijay Gopal Chilkuri +- Yann Damour - Grégoire David - Anthony Ferté - Yann Garniron - Kevin Gasperich -- Vijay Gopal Chilkuri - Emmanuel Giner +- Fabris Kossoski - Pierre-François Loos - Jean-Paul Malrieu - Julien Paquier diff --git a/RELEASE_NOTES.org b/RELEASE_NOTES.org index 1f746ec2..98830f3f 100644 --- a/RELEASE_NOTES.org +++ b/RELEASE_NOTES.org @@ -30,6 +30,7 @@ - Fixed bug in DIIS - Fixed bug in molden (Au -> Angs) - Fixed bug with non-contiguous MOs in active space and deleter MOs + - Complete network-free installation *** User interface diff --git a/configure b/configure index 328d335a..0debde04 100755 --- a/configure +++ b/configure @@ -242,9 +242,9 @@ EOF source "${QP_ROOT}"/quantum_package.rc cd "${QP_ROOT}"/external/ tar --gunzip --extract --file qp2-dependencies/ocaml-bundle_x86.tar.gz - echo "" | faketty ./ocaml-bundle/bootstrap.sh "${QP_ROOT}" - echo n | faketty ./ocaml-bundle/configure.sh "${QP_ROOT}" - echo "" | faketty ./ocaml-bundle/compile.sh "${QP_ROOT}" + echo "" | ./ocaml-bundle/bootstrap.sh "${QP_ROOT}" + ./ocaml-bundle/configure.sh "${QP_ROOT}" + echo "" | ./ocaml-bundle/compile.sh "${QP_ROOT}" EOF elif [[ ${PACKAGE} = bse ]] ; then diff --git a/etc/cflags.rc b/etc/cflags.rc new file mode 100644 index 00000000..89ab1d7f --- /dev/null +++ b/etc/cflags.rc @@ -0,0 +1 @@ +export CFLAGS="$CFLAGS --std=gnu99" diff --git a/etc/paths.rc b/etc/paths.rc index aff62f6e..84c2d12f 100644 --- a/etc/paths.rc +++ b/etc/paths.rc @@ -34,9 +34,9 @@ export PATH=$(qp_prepend_export "PATH" "${QP_PYTHON}":"${QP_ROOT}"/bin:"${QP_ROO export LD_LIBRARY_PATH=$(qp_prepend_export "LD_LIBRARY_PATH" "${QP_ROOT}"/lib) - export LIBRARY_PATH=$(qp_prepend_export "LIBRARY_PATH" "${QP_ROOT}"/lib:"${QP_ROOT}"/lib64) +export PKG_CONFIG_PATH=$(qp_prepend_export "PKG_CONFIG_PATH" "${QP_ROOT}"/lib/pkgconfig) export C_INCLUDE_PATH=$(qp_prepend_export "C_INCLUDE_PATH" "${QP_ROOT}"/include) export CPATH=$(qp_prepend_export "CPATH" "${QP_ROOT}"/include) diff --git a/external/qp2-dependencies b/external/qp2-dependencies index 0e1ca913..ae9397c3 160000 --- a/external/qp2-dependencies +++ b/external/qp2-dependencies @@ -1 +1 @@ -Subproject commit 0e1ca91313e4b6ba3ea042b6378c3ff483781fb1 +Subproject commit ae9397c3b4e689a487fdd4b1425af5f519d3ea82 diff --git a/src/ao_one_e_ints/pseudopot.f90 b/src/ao_one_e_ints/pseudopot.f90 index 29389cbe..141292d8 100644 --- a/src/ao_one_e_ints/pseudopot.f90 +++ b/src/ao_one_e_ints/pseudopot.f90 @@ -1869,21 +1869,16 @@ double precision function int_prod_bessel(l,gam,n,m,a,b,arg) qk = dble(q) two_qkmp1 = 2.d0*(qk+mk)+1.d0 do k=0,q-1 - ! possible FPE here. To be checked + if (s_q_k < 1.d-32) then + s_q_k = 0.d0 + exit + endif s_q_k = two_qkmp1*qk*inverses(k)*s_q_k -! if (s_q_k < 1.d-32) then -! s_q_k = 0.d0 -! exit -! endif sum=sum+s_q_k two_qkmp1 = two_qkmp1-2.d0 qk = qk-1.d0 enddo inverses(q) = a_over_b_square/(dble(q+n+q+n+3) * dble(q+1)) -! do k=0,q -! sum=sum+s_q_k -! s_q_k = a_over_b_square * ( dble(2*(q-k+m)+1)*dble(q-k)/(dble(2*(k+n)+3) * dble(k+1)) ) * s_q_k -! enddo int=int+sum @@ -1892,7 +1887,6 @@ double precision function int_prod_bessel(l,gam,n,m,a,b,arg) else !Compute the s_q+1_0 -! s_q_0=s_q_0*(2.d0*q+nlm+1)*b**2/((2.d0*(m+q)+3)*4.d0*(q+1)*gam) s_q_0=s_q_0*(q+q+nlm+1)*b*b/(dble(8*(m+q)+12)*(q+1)*gam) if(mod(n+m+l,2).eq.1)s_q_0=s_q_0*dsqrt(pi*.5d0) diff --git a/src/cipsi/NEED b/src/cipsi/NEED index 6c14b4b6..bfbc559a 100644 --- a/src/cipsi/NEED +++ b/src/cipsi/NEED @@ -1,7 +1,6 @@ perturbation zmq mpi -davidson_undressed iterations two_body_rdm csf diff --git a/src/dav_general_mat/dav_general.irp.f b/src/dav_general_mat/dav_general.irp.f index 5ddc7fc0..aa4a2eb3 100644 --- a/src/dav_general_mat/dav_general.irp.f +++ b/src/dav_general_mat/dav_general.irp.f @@ -237,7 +237,7 @@ subroutine davidson_general(u_in,H_jj,energies,dim_in,sze,N_st,N_st_diag_in,conv call ortho_qr(U,size(U,1),sze,shift2) ! call H_S2_u_0_nstates_openmp(W(1,shift+1),U(1,shift+1),N_st_diag,sze) - call hpsi (W(1,shift+1),U(1,shift+1),N_st_diag,sze,h_mat) + call hpsi(W(1,shift+1),U(1,shift+1),N_st_diag,sze,h_mat) else ! Already computed in update below continue diff --git a/src/davidson_dressed/diagonalize_ci.irp.f b/src/davidson_dressed/diagonalize_ci.irp.f index e89c1730..7619532a 100644 --- a/src/davidson_dressed/diagonalize_ci.irp.f +++ b/src/davidson_dressed/diagonalize_ci.irp.f @@ -60,9 +60,11 @@ END_PROVIDER CI_eigenvectors_dressed(i,j) = psi_coef(i,j) enddo enddo + logical :: converged + converged = .False. call davidson_diag_HS2(psi_det,CI_eigenvectors_dressed, CI_eigenvectors_s2_dressed,& size(CI_eigenvectors_dressed,1), CI_electronic_energy_dressed,& - N_det,min(N_det,N_states),min(N_det,N_states_diag),N_int,1) + N_det,min(N_det,N_states),min(N_det,N_states_diag),N_int,1,converged) else if (diag_algorithm == "Lapack") then @@ -156,7 +158,8 @@ subroutine diagonalize_CI_dressed ! eigenstates of the CI matrix END_DOC integer :: i,j - PROVIDE delta_ij +! PROVIDE delta_ij + PROVIDE dressing_column_h do j=1,N_states do i=1,N_det psi_coef(i,j) = CI_eigenvectors_dressed(i,j) diff --git a/src/dressing/dressing_vector.irp.f b/src/dressing/dressing_vector.irp.f index 2c1bd2f9..1643deeb 100644 --- a/src/dressing/dressing_vector.irp.f +++ b/src/dressing/dressing_vector.irp.f @@ -3,6 +3,7 @@ implicit none BEGIN_DOC ! \Delta_{state-specific}. \Psi + ! Diagonal element is divided by 2 because Delta = D + D^t END_DOC integer :: i,ii,k,j, l diff --git a/src/fci/NEED b/src/fci/NEED index f096d7ef..a952e6eb 100644 --- a/src/fci/NEED +++ b/src/fci/NEED @@ -1,3 +1,4 @@ cipsi +davidson_undressed selectors_full generators_full