diff --git a/.travis.yml b/.travis.yml index c7730ed7..eeeafd6c 100644 --- a/.travis.yml +++ b/.travis.yml @@ -36,5 +36,5 @@ python: script: - ./configure --install all --config ./config/travis.cfg - - source ./quantum_package.rc ; ninja -j 1 -v - - source ./quantum_package.rc ; qp_test -a +# - source ./quantum_package.rc ; ninja -j 1 -v +# - source ./quantum_package.rc ; qp_test -a diff --git a/src/determinants/slater_rules.irp.f b/src/determinants/slater_rules.irp.f index 6b164816..ea8e0284 100644 --- a/src/determinants/slater_rules.irp.f +++ b/src/determinants/slater_rules.irp.f @@ -1776,12 +1776,12 @@ subroutine ac_operator(iorb,ispin,key,hjj,Nint,na,nb) integer :: k,l,i if (iorb < 1) then - print *, irp_here, 'iorb < 1' + print *, irp_here, ': iorb < 1' print *, iorb, mo_num stop -1 endif if (iorb > mo_num) then - print *, irp_here, 'iorb > mo_num' + print *, irp_here, ': iorb > mo_num' print *, iorb, mo_num stop -1 endif diff --git a/src/determinants/spindeterminants.irp.f b/src/determinants/spindeterminants.irp.f index 716c81ee..232c9e2b 100644 --- a/src/determinants/spindeterminants.irp.f +++ b/src/determinants/spindeterminants.irp.f @@ -354,6 +354,31 @@ subroutine write_spindeterminants call ezfio_set_spindeterminants_psi_coef_matrix_rows(psi_bilinear_matrix_rows) call ezfio_set_spindeterminants_psi_coef_matrix_columns(psi_bilinear_matrix_columns) +end + +subroutine read_spindeterminants + use bitmasks + implicit none + integer :: k + + call ezfio_get_spindeterminants_n_det(N_det) + call ezfio_get_spindeterminants_n_states(N_states) + TOUCH N_det N_states + + call ezfio_get_spindeterminants_n_det_alpha(N_det_alpha_unique) + call ezfio_get_spindeterminants_n_det_beta(N_det_beta_unique) + call ezfio_get_spindeterminants_psi_coef_matrix_values(psi_bilinear_matrix_values) + call ezfio_get_spindeterminants_psi_coef_matrix_rows(psi_bilinear_matrix_rows) + call ezfio_get_spindeterminants_psi_coef_matrix_columns(psi_bilinear_matrix_columns) + call ezfio_get_spindeterminants_psi_det_alpha(psi_det_alpha_unique) + call ezfio_get_spindeterminants_psi_det_beta(psi_det_beta_unique) + do k=1,N_det + psi_bilinear_matrix_order(k) = k + enddo + TOUCH psi_bilinear_matrix_values psi_bilinear_matrix_rows psi_bilinear_matrix_columns N_det_alpha_unique N_det_beta_unique psi_det_alpha_unique psi_det_beta_unique psi_bilinear_matrix_order + + call wf_of_psi_bilinear_matrix(.True.) + end BEGIN_PROVIDER [ double precision, det_alpha_norm, (N_det_alpha_unique) ]