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minor changes

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This commit is contained in:
Emmanuel Giner 2021-03-15 17:40:37 +01:00
parent 3e551e1537
commit c1669181b2
3 changed files with 17 additions and 1 deletions
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2
src/mo_two_e_erf_ints/core_quantities_erf.irp.f
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@ -7,7 +7,7 @@ BEGIN_PROVIDER [double precision, core_energy_erf]
core_energy_erf = 0.d0 core_energy_erf = 0.d0
do i = 1, n_core_orb do i = 1, n_core_orb
j = list_core(i) j = list_core(i)
core_energy_erf += 2.d0 * mo_one_e_integrals(j,j) + mo_two_e_int_erf_jj(j,j) core_energy_erf += mo_two_e_int_erf_jj(j,j)
do k = i+1, n_core_orb do k = i+1, n_core_orb
l = list_core(k) l = list_core(k)
core_energy_erf += 2.d0 * (2.d0 * mo_two_e_int_erf_jj(j,l) - mo_two_e_int_erf_jj_exchange(j,l)) core_energy_erf += 2.d0 * (2.d0 * mo_two_e_int_erf_jj(j,l) - mo_two_e_int_erf_jj_exchange(j,l))

5
src/tools/print_dipole.irp.f Normal file
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@ -0,0 +1,5 @@
program print_dipole
implicit none
call print_z_dipole_moment_only
end

11
src/tools/print_var_energy.irp.f Normal file
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@ -0,0 +1,11 @@
program print_var_energy
implicit none
read_wf = .True.
touch read_wf
call routine
end
subroutine routine
implicit none
print*,'psi_energy = ',psi_energy
end