diff --git a/plugins/MRCC_CASSD/mrcc_cassd.irp.f b/plugins/MRCC_CASSD/mrcc_cassd.irp.f index 0d49be89..4fef815d 100644 --- a/plugins/MRCC_CASSD/mrcc_cassd.irp.f +++ b/plugins/MRCC_CASSD/mrcc_cassd.irp.f @@ -35,10 +35,10 @@ subroutine run(N_st,energy) print *, 'MRCC Iteration', iteration print *, '===========================' print *, '' - E_old = sum(ci_energy_dressed) + E_old = sum(ci_energy_dressed(1:N_st)) call write_double(6,ci_energy_dressed(1),"MRCC energy") call diagonalize_ci_dressed(lambda) - E_new = sum(ci_energy_dressed) + E_new = sum(ci_energy_dressed(1:N_st)) delta_E = dabs(E_new - E_old) call save_wavefunction call ezfio_set_mrcc_cassd_energy(ci_energy_dressed(1)) @@ -47,7 +47,7 @@ subroutine run(N_st,energy) endif enddo call write_double(6,ci_energy_dressed(1),"Final MRCC energy") - energy(:) = ci_energy_dressed(:) + energy(1:N_st) = ci_energy_dressed(1:N_st) end diff --git a/scripts/ezfio_interface/ei_handler.py b/scripts/ezfio_interface/ei_handler.py index d7cd9c95..ef15c9b8 100755 --- a/scripts/ezfio_interface/ei_handler.py +++ b/scripts/ezfio_interface/ei_handler.py @@ -45,7 +45,7 @@ Optional: (by default is one) Example : 1, =sum(ao_num); (ao_num,3) ATTENTION : The module and the value are separed by a "." not a "_". - For exemple (determinants.n_det) + For example (determinants.n_det) ezfio_name: The name for the EZFIO lib (by default is ) ezfio_dir: Will be the folder of EZFIO. diff --git a/scripts/module/qp_module.py b/scripts/module/qp_module.py index 06ad5dd2..adeb3a46 100755 --- a/scripts/module/qp_module.py +++ b/scripts/module/qp_module.py @@ -213,7 +213,7 @@ def main(arguments): print "[ OK ]" print "" print "You can now compile as usual" - print "`cd {0} ; ninja` for exemple".format(QP_ROOT) + print "`cd {0} ; ninja` for example".format(QP_ROOT) print " or --in developement mode-- you can cd in a directory and compile here" elif arguments["uninstall"]: