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Code Issues Releases Wiki Activity

Repaired broken tests

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This commit is contained in:
Anthony Scemama 2016-10-06 17:00:20 +02:00
parent 311df93d20
commit c2ccbad730
3 changed files with 5 additions and 5 deletions
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6
plugins/MRCC_CASSD/mrcc_cassd.irp.f
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@ -35,10 +35,10 @@ subroutine run(N_st,energy)
print *, 'MRCC Iteration', iteration print *, 'MRCC Iteration', iteration
print *, '===========================' print *, '==========================='
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 write_double(6,ci_energy_dressed(1),"MRCC energy")
call diagonalize_ci_dressed(lambda) 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) delta_E = dabs(E_new - E_old)
call save_wavefunction call save_wavefunction
call ezfio_set_mrcc_cassd_energy(ci_energy_dressed(1)) call ezfio_set_mrcc_cassd_energy(ci_energy_dressed(1))
@ -47,7 +47,7 @@ subroutine run(N_st,energy)
endif endif
enddo enddo
call write_double(6,ci_energy_dressed(1),"Final MRCC energy") 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 end

2
scripts/ezfio_interface/ei_handler.py
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@ -45,7 +45,7 @@ Optional:
(by default is one) (by default is one)
Example : 1, =sum(ao_num); (ao_num,3) Example : 1, =sum(ao_num); (ao_num,3)
ATTENTION : The module and the value are separed by a "." not a "_". ATTENTION : The module and the value are separed by a "." not a "_".
For exemple (determinants.n_det) For example (determinants.n_det)
ezfio_name: <str> The name for the EZFIO lib ezfio_name: <str> The name for the EZFIO lib
(by default is <provider_name>) (by default is <provider_name>)
ezfio_dir: <str> Will be the folder of EZFIO. ezfio_dir: <str> Will be the folder of EZFIO.

2
scripts/module/qp_module.py
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@ -213,7 +213,7 @@ def main(arguments):
print "[ OK ]" print "[ OK ]"
print "" print ""
print "You can now compile as usual" 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" print " or --in developement mode-- you can cd in a directory and compile here"
elif arguments["uninstall"]: elif arguments["uninstall"]: