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add molecular properties
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23
src/mol_properties/EZFIO.cfg
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23
src/mol_properties/EZFIO.cfg
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[print_all_transitions]
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type: logical
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doc: If true, print the transition between all the states
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interface: ezfio,provider,ocaml
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default: false
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[calc_dipole_moment]
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type: logical
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doc: If true, the electric dipole moment will be computed
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interface: ezfio,provider,ocaml
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default: false
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[calc_tr_dipole_moment]
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type: logical
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doc: If true and N_states > 1, the transition electric dipole moment will be computed
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interface: ezfio,provider,ocaml
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default: false
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[calc_osc_str]
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type: logical
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doc: If true and N_states > 1, the oscillator strength will be computed
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interface: ezfio,provider,ocaml
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default: false
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2
src/mol_properties/NEED
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2
src/mol_properties/NEED
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determinants
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davidson_undressed
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src/mol_properties/README.md
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src/mol_properties/README.md
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# Molecular properties
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Available quantities:
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- Electric dipole moment
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- Electric transition dipole moment
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- Oscillator strength
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They are not computed by default. To compute them:
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```
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qp set mol_properties calc_dipole_moment true
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qp set mol_properties calc_tr_dipole_moment true
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qp set mol_properties calc_osc_str true
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```
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If you are interested in transitions between two excited states:
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```
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qp set mol_properties print_all_transitions true
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```
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13
src/mol_properties/ci_energy_no_diag.irp.f
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src/mol_properties/ci_energy_no_diag.irp.f
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@ -0,0 +1,13 @@
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BEGIN_PROVIDER [double precision, ci_energy_no_diag, (N_states) ]
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implicit none
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BEGIN_DOC
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! CI energy from density matrices and integrals
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! Avoid the rediagonalization for ci_energy
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END_DOC
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ci_energy_no_diag = psi_energy + nuclear_repulsion
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END_PROVIDER
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30
src/mol_properties/mo_deriv_1.irp.f
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src/mol_properties/mo_deriv_1.irp.f
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BEGIN_PROVIDER [double precision, mo_deriv_1_x , (mo_num,mo_num)]
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&BEGIN_PROVIDER [double precision, mo_deriv_1_y , (mo_num,mo_num)]
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&BEGIN_PROVIDER [double precision, mo_deriv_1_z , (mo_num,mo_num)]
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BEGIN_DOC
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! array of the integrals of MO_i * d/dx MO_j
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! array of the integrals of MO_i * d/dy MO_j
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! array of the integrals of MO_i * d/dz MO_j
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END_DOC
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implicit none
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call ao_to_mo( &
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ao_deriv_1_x, &
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size(ao_deriv_1_x,1), &
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mo_deriv_1_x, &
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size(mo_deriv_1_x,1) &
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)
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call ao_to_mo( &
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ao_deriv_1_y, &
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size(ao_deriv_1_y,1), &
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mo_deriv_1_y, &
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size(mo_deriv_1_y,1) &
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)
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call ao_to_mo( &
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ao_deriv_1_z, &
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size(ao_deriv_1_z,1), &
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mo_deriv_1_z, &
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size(mo_deriv_1_z,1) &
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)
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END_PROVIDER
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78
src/mol_properties/multi_s_deriv_1.irp.f
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src/mol_properties/multi_s_deriv_1.irp.f
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BEGIN_PROVIDER [double precision, multi_s_deriv_1, (N_states, N_states)]
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&BEGIN_PROVIDER [double precision, multi_s_x_deriv_1, (N_states, N_states)]
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&BEGIN_PROVIDER [double precision, multi_s_y_deriv_1, (N_states, N_states)]
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&BEGIN_PROVIDER [double precision, multi_s_z_deriv_1, (N_states, N_states)]
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implicit none
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BEGIN_DOC
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! Providers for :
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! <Psi_m|v_x|Psi_n>
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! <Psi_m|v_y|Psi_n>
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! <Psi_m|v_z|Psi_n>
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! ||v|| = sqrt(v_x^2 + v_y^2 + v_z^2)
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! v_x = d/dx
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! Cf. multi_s_dipole_moment for the equations
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END_DOC
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integer :: istate,jstate ! States
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integer :: i,j ! general spatial MOs
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double precision :: nuclei_part_x, nuclei_part_y, nuclei_part_z
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multi_s_x_deriv_1 = 0.d0
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multi_s_y_deriv_1 = 0.d0
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multi_s_z_deriv_1 = 0.d0
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do jstate = 1, N_states
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do istate = 1, N_states
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do i = 1, mo_num
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! Diag part
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multi_s_x_deriv_1(istate,jstate) -= one_e_tr_dm_mo(i,i,istate,jstate) * mo_deriv_1_x(i,i)
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multi_s_y_deriv_1(istate,jstate) -= one_e_tr_dm_mo(i,i,istate,jstate) * mo_deriv_1_y(i,i)
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multi_s_z_deriv_1(istate,jstate) -= one_e_tr_dm_mo(i,i,istate,jstate) * mo_deriv_1_z(i,i)
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do j = 1, mo_num
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if (i == j) then
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cycle
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endif
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! Extra diag part
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multi_s_x_deriv_1(istate,jstate) -= one_e_tr_dm_mo(j,i,istate,jstate) * mo_deriv_1_x(j,i)
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multi_s_y_deriv_1(istate,jstate) -= one_e_tr_dm_mo(j,i,istate,jstate) * mo_deriv_1_y(j,i)
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multi_s_z_deriv_1(istate,jstate) -= one_e_tr_dm_mo(j,i,istate,jstate) * mo_deriv_1_z(j,i)
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enddo
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enddo
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enddo
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enddo
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! Nuclei part
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nuclei_part_x = 0.d0
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nuclei_part_y = 0.d0
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nuclei_part_z = 0.d0
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do i = 1,nucl_num
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nuclei_part_x += nucl_charge(i) * nucl_coord(i,1)
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nuclei_part_y += nucl_charge(i) * nucl_coord(i,2)
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nuclei_part_z += nucl_charge(i) * nucl_coord(i,3)
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enddo
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! Only if istate = jstate, otherwise 0 by the orthogonality of the states
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do istate = 1, N_states
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multi_s_x_deriv_1(istate,istate) += nuclei_part_x
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multi_s_y_deriv_1(istate,istate) += nuclei_part_y
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multi_s_z_deriv_1(istate,istate) += nuclei_part_z
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enddo
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! d = <Psi|r|Psi>
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do jstate = 1, N_states
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do istate = 1, N_states
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multi_s_deriv_1(istate,jstate) = &
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dsqrt(multi_s_x_deriv_1(istate,jstate)**2 &
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+ multi_s_y_deriv_1(istate,jstate)**2 &
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+ multi_s_z_deriv_1(istate,jstate)**2)
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enddo
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enddo
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END_PROVIDER
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93
src/mol_properties/multi_s_dipole_moment.irp.f
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93
src/mol_properties/multi_s_dipole_moment.irp.f
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! Providers for the dipole moments along x,y,z and the total dipole
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! moments.
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! The dipole moment along the x axis is:
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! \begin{align*}
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! \mu_x = < \Psi_m | \sum_i x_i + \sum_A Z_A R_A | \Psi_n >
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! \end{align*}
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! where $i$ is used for the electrons and $A$ for the nuclei.
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! $Z_A$ the charge of the nucleus $A$ and $R_A$ its position in the
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! space.
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! And it can be computed using the (transition, if n /= m) density
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! matrix as a expectation value
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! \begin{align*}
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! <\Psi_n|x| \Psi_m > = \sum_p \gamma_{pp}^{nm} < \phi_p | x | \phi_p >
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! + \sum_{pq, p \neq q} \gamma_{pq}^{nm} < \phi_p | x | \phi_q > + < \Psi_m | \sum_A Z_A R_A | \Psi_n >
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! \end{align*}
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BEGIN_PROVIDER [double precision, multi_s_dipole_moment, (N_states, N_states)]
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&BEGIN_PROVIDER [double precision, multi_s_x_dipole_moment, (N_states, N_states)]
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&BEGIN_PROVIDER [double precision, multi_s_y_dipole_moment, (N_states, N_states)]
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&BEGIN_PROVIDER [double precision, multi_s_z_dipole_moment, (N_states, N_states)]
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implicit none
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BEGIN_DOC
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! Providers for :
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! <\Psi_m|\mu_x|\Psi_n>
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! <\Psi_m|\mu_y|\Psi_n>
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! <\Psi_m|\mu_z|\Psi_n>
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! ||\mu|| = \sqrt{\mu_x^2 + \mu_y^2 + \mu_z^2}
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!
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! <\Psi_n|x| \Psi_m > = \sum_p \gamma_{pp}^{nm} \bra{\phi_p} x \ket{\phi_p}
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! + \sum_{pq, p \neq q} \gamma_{pq}^{nm} \bra{\phi_p} x \ket{\phi_q}
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! \Psi: wf
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! n,m indexes for the states
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! p,q: general spatial MOs
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! gamma^{nm}: density matrix \bra{\Psi^n} a^{\dagger}_a a_i \ket{\Psi^m}
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END_DOC
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integer :: istate,jstate ! States
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integer :: i,j ! general spatial MOs
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double precision :: nuclei_part_x, nuclei_part_y, nuclei_part_z
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multi_s_x_dipole_moment = 0.d0
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multi_s_y_dipole_moment = 0.d0
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multi_s_z_dipole_moment = 0.d0
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do jstate = 1, N_states
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do istate = 1, N_states
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do i = 1, mo_num
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do j = 1, mo_num
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multi_s_x_dipole_moment(istate,jstate) -= one_e_tr_dm_mo(j,i,istate,jstate) * mo_dipole_x(j,i)
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multi_s_y_dipole_moment(istate,jstate) -= one_e_tr_dm_mo(j,i,istate,jstate) * mo_dipole_y(j,i)
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multi_s_z_dipole_moment(istate,jstate) -= one_e_tr_dm_mo(j,i,istate,jstate) * mo_dipole_z(j,i)
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enddo
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enddo
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enddo
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enddo
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! Nuclei part
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nuclei_part_x = 0.d0
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nuclei_part_y = 0.d0
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nuclei_part_z = 0.d0
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do i = 1,nucl_num
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nuclei_part_x += nucl_charge(i) * nucl_coord(i,1)
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nuclei_part_y += nucl_charge(i) * nucl_coord(i,2)
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nuclei_part_z += nucl_charge(i) * nucl_coord(i,3)
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enddo
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! Only if istate = jstate, otherwise 0 by the orthogonality of the states
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do istate = 1, N_states
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multi_s_x_dipole_moment(istate,istate) += nuclei_part_x
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multi_s_y_dipole_moment(istate,istate) += nuclei_part_y
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multi_s_z_dipole_moment(istate,istate) += nuclei_part_z
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enddo
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! d = <Psi|r|Psi>
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do jstate = 1, N_states
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do istate = 1, N_states
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multi_s_dipole_moment(istate,jstate) = &
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dsqrt(multi_s_x_dipole_moment(istate,jstate)**2 &
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+ multi_s_y_dipole_moment(istate,jstate)**2 &
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+ multi_s_z_dipole_moment(istate,jstate)**2)
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enddo
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enddo
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END_PROVIDER
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24
src/mol_properties/print_mol_properties.irp.f
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24
src/mol_properties/print_mol_properties.irp.f
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subroutine print_mol_properties()
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implicit none
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BEGIN_DOC
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! Run the propertie calculations
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END_DOC
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! Electric dipole moment
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if (calc_dipole_moment) then
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call print_dipole_moment
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endif
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! Transition electric dipole moment
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if (calc_tr_dipole_moment .and. N_states > 1) then
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call print_transition_dipole_moment
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endif
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! Oscillator strength
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if (calc_osc_str .and. N_states > 1) then
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call print_oscillator_strength
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endif
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end
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194
src/mol_properties/print_properties.irp.f
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194
src/mol_properties/print_properties.irp.f
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! Dipole moments
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! Provided
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! | N_states | integer | Number of states |
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! | multi_s_x_dipole_moment(N_states,N_states) | double precision | (transition) dipole moments along x axis |
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! | multi_s_y_dipole_moment(N_states,N_states) | double precision | (transition) dipole moments along y axis |
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! | multi_s_z_dipole_moment(N_states,N_states) | double precision | (transition) dipole moments along z axis |
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! | multi_s_dipole_moment(N_states,N_states) | double precision | Total (transition) dipole moments |
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subroutine print_dipole_moment
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implicit none
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BEGIN_DOC
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! To print the dipole moment ||<\Psi_i|µ|\Psi_i>|| and its x,y,z components
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END_DOC
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integer :: istate
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double precision, allocatable :: d(:), d_x(:), d_y(:), d_z(:)
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allocate(d(N_states),d_x(N_states),d_y(N_states),d_z(N_states))
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do istate = 1, N_states
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d_x(istate) = multi_s_x_dipole_moment(istate,istate)
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d_y(istate) = multi_s_y_dipole_moment(istate,istate)
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d_z(istate) = multi_s_z_dipole_moment(istate,istate)
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d(istate) = multi_s_dipole_moment(istate,istate)
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enddo
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! Atomic units
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print*,''
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print*,'# Dipoles:'
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print*,'=============================================='
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print*,' Dipole moments (au)'
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print*,' State X Y Z ||µ||'
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do istate = 1, N_states
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write(*,'(I5,4(F12.6))') (istate-1), d_x(istate), d_y(istate), d_z(istate), d(istate)
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enddo
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! Debye
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print*,''
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print*,' Dipole moments (D)'
|
||||||
|
print*,' State X Y Z ||µ||'
|
||||||
|
|
||||||
|
do istate = 1, N_states
|
||||||
|
write(*,'(I5,4(F12.6))') (istate-1), d_x(istate)*au_to_D, d_y(istate)*au_to_D, d_z(istate)*au_to_D, d(istate)*au_to_D
|
||||||
|
enddo
|
||||||
|
|
||||||
|
print*,'=============================================='
|
||||||
|
print*,''
|
||||||
|
|
||||||
|
deallocate(d,d_x,d_y,d_z)
|
||||||
|
|
||||||
|
end
|
||||||
|
|
||||||
|
! Transition dipole moments
|
||||||
|
|
||||||
|
! Provided
|
||||||
|
! | N_states | integer | Number of states |
|
||||||
|
! | multi_s_x_dipole_moment(N_states,N_states) | double precision | (transition) dipole moments along x axis |
|
||||||
|
! | multi_s_y_dipole_moment(N_states,N_states) | double precision | (transition) dipole moments along y axis |
|
||||||
|
! | multi_s_z_dipole_moment(N_states,N_states) | double precision | (transition) dipole moments along z axis |
|
||||||
|
! | multi_s_dipole_moment(N_states,N_states) | double precision | Total (transition) dipole moments |
|
||||||
|
|
||||||
|
|
||||||
|
subroutine print_transition_dipole_moment
|
||||||
|
|
||||||
|
implicit none
|
||||||
|
|
||||||
|
BEGIN_DOC
|
||||||
|
! To print the transition dipole moment ||<\Psi_i|µ|\Psi_j>|| and its components along x, y and z
|
||||||
|
END_DOC
|
||||||
|
|
||||||
|
integer :: istate,jstate, n_states_print
|
||||||
|
double precision :: f, d, d_x, d_y, d_z, dip_str
|
||||||
|
|
||||||
|
if (N_states == 1 .or. N_det == 1) then
|
||||||
|
return
|
||||||
|
endif
|
||||||
|
|
||||||
|
print*,''
|
||||||
|
print*,'# Transition dipoles:'
|
||||||
|
print*,'=============================================='
|
||||||
|
print*,' Transition dipole moments (au)'
|
||||||
|
write(*,'(A89)') ' # Transition X Y Z ||µ|| Dip. str. Osc. str.'
|
||||||
|
|
||||||
|
if (print_all_transitions) then
|
||||||
|
n_states_print = N_states
|
||||||
|
else
|
||||||
|
n_states_print = 1
|
||||||
|
endif
|
||||||
|
|
||||||
|
do jstate = 1, n_states_print !N_states
|
||||||
|
do istate = jstate + 1, N_states
|
||||||
|
d_x = multi_s_x_dipole_moment(istate,jstate)
|
||||||
|
d_y = multi_s_y_dipole_moment(istate,jstate)
|
||||||
|
d_z = multi_s_z_dipole_moment(istate,jstate)
|
||||||
|
dip_str = d_x**2 + d_y**2 + d_z**2
|
||||||
|
d = multi_s_dipole_moment(istate,jstate)
|
||||||
|
f = 2d0/3d0 * d * d * dabs(ci_energy_no_diag(istate) - ci_energy_no_diag(jstate))
|
||||||
|
write(*,'(I4,I4,A4,I3,6(F12.6))') (istate-1), (jstate-1), ' ->', (istate-1), d_x, d_y, d_z, d, dip_str, f
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
|
||||||
|
print*,''
|
||||||
|
print*,' Transition dipole moments (D)'
|
||||||
|
write(*,'(A89)') ' # Transition X Y Z ||µ|| Dip. str. Osc. str.'
|
||||||
|
|
||||||
|
do jstate = 1, n_states_print !N_states
|
||||||
|
do istate = jstate + 1, N_states
|
||||||
|
d_x = multi_s_x_dipole_moment(istate,jstate) * au_to_D
|
||||||
|
d_y = multi_s_y_dipole_moment(istate,jstate) * au_to_D
|
||||||
|
d_z = multi_s_z_dipole_moment(istate,jstate) * au_to_D
|
||||||
|
d = multi_s_dipole_moment(istate,jstate)
|
||||||
|
dip_str = d_x**2 + d_y**2 + d_z**2
|
||||||
|
f = 2d0/3d0 * d * d * dabs(ci_energy_no_diag(istate) - ci_energy_no_diag(jstate))
|
||||||
|
d = multi_s_dipole_moment(istate,jstate) * au_to_D
|
||||||
|
write(*,'(I4,I4,A4,I3,6(F12.6))') (istate-1), (jstate-1), ' ->', (istate-1), d_x, d_y, d_z, d, dip_str, f
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
print*,'=============================================='
|
||||||
|
print*,''
|
||||||
|
|
||||||
|
end
|
||||||
|
|
||||||
|
! Oscillator strengths
|
||||||
|
|
||||||
|
! Provided
|
||||||
|
! | N_states | integer | Number of states |
|
||||||
|
! | multi_s_dipole_moment(N_states,N_states) | double precision | Total (transition) dipole moments |
|
||||||
|
! | multi_s_deriv1_moment(N_states,N_states) | double precision | Total (transition) ... |
|
||||||
|
! | ci_energy_no_diag(N_states) | double precision | CI energy of each state |
|
||||||
|
|
||||||
|
! Internal
|
||||||
|
! | f_l | double precision | Oscillator strength in length gauge |
|
||||||
|
! | f_v | double precision | Oscillator strength in velocity gauge |
|
||||||
|
! | f_m | double precision | Oscillator strength in mixed gauge |
|
||||||
|
! | n_states_print | integer | Number of printed states |
|
||||||
|
|
||||||
|
|
||||||
|
subroutine print_oscillator_strength
|
||||||
|
|
||||||
|
implicit none
|
||||||
|
|
||||||
|
BEGIN_DOC
|
||||||
|
! https://doi.org/10.1016/j.cplett.2004.03.126
|
||||||
|
! Oscillator strength in:
|
||||||
|
! - length gauge, f^l_{ij} = 2/3 (E_i - E_j) <\Psi_i|r|\Psi_j> <\Psi_j|r|\Psi_i>
|
||||||
|
! - velocity gauge, f^v_{ij} = 2/3 (E_i - E_j)^(-1) <\Psi_i|v|\Psi_j> <\Psi_j|v|\Psi_i>
|
||||||
|
! - mixed gauge, f^m_{ij} = -2i/3 <\Psi_i|r|\Psi_j> <\Psi_j|v|\Psi_i>
|
||||||
|
END_DOC
|
||||||
|
|
||||||
|
integer :: istate,jstate,k, n_states_print
|
||||||
|
double precision :: f_l,f_v,f_m,d,v
|
||||||
|
|
||||||
|
if (N_states == 1 .or. N_det == 1) then
|
||||||
|
return
|
||||||
|
endif
|
||||||
|
|
||||||
|
print*,''
|
||||||
|
print*,'# Oscillator strength:'
|
||||||
|
print*,'=============================================='
|
||||||
|
|
||||||
|
if (print_all_transitions) then
|
||||||
|
n_states_print = N_states
|
||||||
|
else
|
||||||
|
n_states_print = 1
|
||||||
|
endif
|
||||||
|
|
||||||
|
write(*,'(A103)') ' Oscillator strength in length gauge (f_l), velocity gauge (f_v) and mixed length-velocity gauge (f_m)'
|
||||||
|
do jstate = 1, n_states_print !N_states
|
||||||
|
do istate = jstate + 1, N_states
|
||||||
|
d = multi_s_dipole_moment(istate,jstate)
|
||||||
|
v = multi_s_deriv_1(istate,jstate)
|
||||||
|
! Length gauge
|
||||||
|
f_l = 2d0/3d0 * d * d * dabs(ci_energy_no_diag(istate) - ci_energy_no_diag(jstate))
|
||||||
|
! Velocity gauge
|
||||||
|
f_v = 2d0/3d0 * v * v * 1d0/dabs(ci_energy_no_diag(istate) - ci_energy_no_diag(jstate))
|
||||||
|
! Mixed gauge
|
||||||
|
f_m = 2d0/3d0 * d * v
|
||||||
|
|
||||||
|
write(*,'(A19,I3,A9,F10.6,A5,F7.1,A10,F9.6,A6,F9.6,A6,F9.6,A8,F7.3)') ' # Transition n.', (istate-1), ': Excit.=', dabs((ci_energy_no_diag(istate) - ci_energy_no_diag(jstate)))*ha_to_ev, &
|
||||||
|
' eV ( ',dabs((ci_energy_no_diag(istate) - ci_energy_no_diag(jstate)))*Ha_to_nm,' nm), f_l=',f_l, ', f_v=', f_v, ', f_m=', f_m, ', <S^2>=', s2_values(istate)
|
||||||
|
!write(*,'(I4,I4,A4,I3,A6,F6.1,A6,F6.1)') (istate-1), (jstate-1), ' ->', (istate-1), ', %T1=', percent_exc(2,istate), ', %T2=',percent_exc(3,istate)
|
||||||
|
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
|
||||||
|
print*,'=============================================='
|
||||||
|
print*,''
|
||||||
|
|
||||||
|
end
|
||||||
14
src/mol_properties/properties.irp.f
Normal file
14
src/mol_properties/properties.irp.f
Normal file
@ -0,0 +1,14 @@
|
|||||||
|
program mol_properties
|
||||||
|
|
||||||
|
implicit none
|
||||||
|
|
||||||
|
BEGIN_DOC
|
||||||
|
! Run the propertie calculations
|
||||||
|
END_DOC
|
||||||
|
|
||||||
|
read_wf = .True.
|
||||||
|
touch read_wf
|
||||||
|
|
||||||
|
call print_mol_properties()
|
||||||
|
|
||||||
|
end
|
||||||
Loading…
Reference in New Issue
Block a user