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minor changes
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@ -7,7 +7,7 @@ BEGIN_PROVIDER [double precision, core_energy_erf]
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core_energy_erf = 0.d0
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core_energy_erf = 0.d0
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do i = 1, n_core_orb
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do i = 1, n_core_orb
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j = list_core(i)
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j = list_core(i)
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core_energy_erf += 2.d0 * mo_one_e_integrals(j,j) + mo_two_e_int_erf_jj(j,j)
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core_energy_erf += mo_two_e_int_erf_jj(j,j)
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do k = i+1, n_core_orb
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do k = i+1, n_core_orb
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l = list_core(k)
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l = list_core(k)
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core_energy_erf += 2.d0 * (2.d0 * mo_two_e_int_erf_jj(j,l) - mo_two_e_int_erf_jj_exchange(j,l))
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core_energy_erf += 2.d0 * (2.d0 * mo_two_e_int_erf_jj(j,l) - mo_two_e_int_erf_jj_exchange(j,l))
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5
src/tools/print_dipole.irp.f
Normal file
5
src/tools/print_dipole.irp.f
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@ -0,0 +1,5 @@
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program print_dipole
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implicit none
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call print_z_dipole_moment_only
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end
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11
src/tools/print_var_energy.irp.f
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11
src/tools/print_var_energy.irp.f
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@ -0,0 +1,11 @@
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program print_var_energy
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implicit none
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read_wf = .True.
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touch read_wf
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call routine
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end
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subroutine routine
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implicit none
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print*,'psi_energy = ',psi_energy
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end
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