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https://github.com/LCPQ/quantum_package
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Repaired broken tests
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311df93d20
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c2ccbad730
@ -35,10 +35,10 @@ subroutine run(N_st,energy)
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print *, 'MRCC Iteration', iteration
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print *, 'MRCC Iteration', iteration
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print *, '==========================='
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print *, '==========================='
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print *, ''
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print *, ''
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E_old = sum(ci_energy_dressed)
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E_old = sum(ci_energy_dressed(1:N_st))
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call write_double(6,ci_energy_dressed(1),"MRCC energy")
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call write_double(6,ci_energy_dressed(1),"MRCC energy")
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call diagonalize_ci_dressed(lambda)
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call diagonalize_ci_dressed(lambda)
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E_new = sum(ci_energy_dressed)
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E_new = sum(ci_energy_dressed(1:N_st))
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delta_E = dabs(E_new - E_old)
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delta_E = dabs(E_new - E_old)
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call save_wavefunction
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call save_wavefunction
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call ezfio_set_mrcc_cassd_energy(ci_energy_dressed(1))
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call ezfio_set_mrcc_cassd_energy(ci_energy_dressed(1))
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@ -47,7 +47,7 @@ subroutine run(N_st,energy)
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endif
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endif
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enddo
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enddo
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call write_double(6,ci_energy_dressed(1),"Final MRCC energy")
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call write_double(6,ci_energy_dressed(1),"Final MRCC energy")
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energy(:) = ci_energy_dressed(:)
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energy(1:N_st) = ci_energy_dressed(1:N_st)
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end
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end
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@ -45,7 +45,7 @@ Optional:
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(by default is one)
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(by default is one)
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Example : 1, =sum(ao_num); (ao_num,3)
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Example : 1, =sum(ao_num); (ao_num,3)
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ATTENTION : The module and the value are separed by a "." not a "_".
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ATTENTION : The module and the value are separed by a "." not a "_".
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For exemple (determinants.n_det)
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For example (determinants.n_det)
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ezfio_name: <str> The name for the EZFIO lib
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ezfio_name: <str> The name for the EZFIO lib
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(by default is <provider_name>)
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(by default is <provider_name>)
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ezfio_dir: <str> Will be the folder of EZFIO.
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ezfio_dir: <str> Will be the folder of EZFIO.
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@ -213,7 +213,7 @@ def main(arguments):
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print "[ OK ]"
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print "[ OK ]"
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print ""
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print ""
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print "You can now compile as usual"
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print "You can now compile as usual"
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print "`cd {0} ; ninja` for exemple".format(QP_ROOT)
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print "`cd {0} ; ninja` for example".format(QP_ROOT)
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print " or --in developement mode-- you can cd in a directory and compile here"
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print " or --in developement mode-- you can cd in a directory and compile here"
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elif arguments["uninstall"]:
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elif arguments["uninstall"]:
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