From 8f8001fd09f0d06b888e54106252d9a72c3f356a Mon Sep 17 00:00:00 2001 From: ydamour Date: Sat, 11 Mar 2023 22:12:48 +0100 Subject: [PATCH 1/5] add some conversions factors --- src/utils/units.irp.f | 34 ++++++++++++++++++++++------------ 1 file changed, 22 insertions(+), 12 deletions(-) diff --git a/src/utils/units.irp.f b/src/utils/units.irp.f index 1850b28b..51dcec82 100644 --- a/src/utils/units.irp.f +++ b/src/utils/units.irp.f @@ -1,22 +1,32 @@ BEGIN_PROVIDER [double precision, ha_to_ev] +&BEGIN_PROVIDER [double precision, au_to_D] +&BEGIN_PROVIDER [double precision, planck_cte] +&BEGIN_PROVIDER [double precision, light_speed] +&BEGIN_PROVIDER [double precision, Ha_to_J] +&BEGIN_PROVIDER [double precision, Ha_to_nm] implicit none + BEGIN_DOC - ! Converstion from Hartree to eV + ! Some conversion between different units END_DOC - ha_to_ev = 27.211396641308d0 - -END_PROVIDER - -BEGIN_PROVIDER [double precision, au_to_D] - - implicit none - BEGIN_DOC - ! Converstion from au to Debye - END_DOC + ! Hartree to eV + Ha_to_eV = 27.211396641308d0 + ! au to Debye au_to_D = 2.5415802529d0 -END_PROVIDER + ! Planck's constant in SI units + planck_cte = 6.62606957d-34 + ! Light speed in SI units + light_speed = 2.99792458d10 + + ! Hartree to Joule + Ha_to_J = 4.35974434d-18 + + ! Hartree to nm + Ha_to_nm = 1d9 * (planck_cte * light_speed) / Ha_to_J + +END_PROVIDER From b16a6c7d5336a5bb383475d04ff95c9affed5c8f Mon Sep 17 00:00:00 2001 From: ydamour Date: Sat, 11 Mar 2023 22:31:57 +0100 Subject: [PATCH 2/5] add molecular properties --- src/mol_properties/EZFIO.cfg | 23 +++ src/mol_properties/NEED | 2 + src/mol_properties/README.md | 17 ++ src/mol_properties/ci_energy_no_diag.irp.f | 13 ++ src/mol_properties/mo_deriv_1.irp.f | 30 +++ src/mol_properties/multi_s_deriv_1.irp.f | 78 +++++++ .../multi_s_dipole_moment.irp.f | 93 +++++++++ src/mol_properties/print_mol_properties.irp.f | 24 +++ src/mol_properties/print_properties.irp.f | 194 ++++++++++++++++++ src/mol_properties/properties.irp.f | 14 ++ 10 files changed, 488 insertions(+) create mode 100644 src/mol_properties/EZFIO.cfg create mode 100644 src/mol_properties/NEED create mode 100644 src/mol_properties/README.md create mode 100644 src/mol_properties/ci_energy_no_diag.irp.f create mode 100644 src/mol_properties/mo_deriv_1.irp.f create mode 100644 src/mol_properties/multi_s_deriv_1.irp.f create mode 100644 src/mol_properties/multi_s_dipole_moment.irp.f create mode 100644 src/mol_properties/print_mol_properties.irp.f create mode 100644 src/mol_properties/print_properties.irp.f create mode 100644 src/mol_properties/properties.irp.f diff --git a/src/mol_properties/EZFIO.cfg b/src/mol_properties/EZFIO.cfg new file mode 100644 index 00000000..35a095fb --- /dev/null +++ b/src/mol_properties/EZFIO.cfg @@ -0,0 +1,23 @@ +[print_all_transitions] +type: logical +doc: If true, print the transition between all the states +interface: ezfio,provider,ocaml +default: false + +[calc_dipole_moment] +type: logical +doc: If true, the electric dipole moment will be computed +interface: ezfio,provider,ocaml +default: false + +[calc_tr_dipole_moment] +type: logical +doc: If true and N_states > 1, the transition electric dipole moment will be computed +interface: ezfio,provider,ocaml +default: false + +[calc_osc_str] +type: logical +doc: If true and N_states > 1, the oscillator strength will be computed +interface: ezfio,provider,ocaml +default: false diff --git a/src/mol_properties/NEED b/src/mol_properties/NEED new file mode 100644 index 00000000..8d89a452 --- /dev/null +++ b/src/mol_properties/NEED @@ -0,0 +1,2 @@ +determinants +davidson_undressed diff --git a/src/mol_properties/README.md b/src/mol_properties/README.md new file mode 100644 index 00000000..583e79ea --- /dev/null +++ b/src/mol_properties/README.md @@ -0,0 +1,17 @@ +# Molecular properties + +Available quantities: +- Electric dipole moment +- Electric transition dipole moment +- Oscillator strength + +They are not computed by default. To compute them: +``` +qp set mol_properties calc_dipole_moment true +qp set mol_properties calc_tr_dipole_moment true +qp set mol_properties calc_osc_str true +``` +If you are interested in transitions between two excited states: +``` +qp set mol_properties print_all_transitions true +``` diff --git a/src/mol_properties/ci_energy_no_diag.irp.f b/src/mol_properties/ci_energy_no_diag.irp.f new file mode 100644 index 00000000..a4407d3b --- /dev/null +++ b/src/mol_properties/ci_energy_no_diag.irp.f @@ -0,0 +1,13 @@ +BEGIN_PROVIDER [double precision, ci_energy_no_diag, (N_states) ] + + implicit none + + BEGIN_DOC + ! CI energy from density matrices and integrals + ! Avoid the rediagonalization for ci_energy + END_DOC + + ci_energy_no_diag = psi_energy + nuclear_repulsion + +END_PROVIDER + diff --git a/src/mol_properties/mo_deriv_1.irp.f b/src/mol_properties/mo_deriv_1.irp.f new file mode 100644 index 00000000..cfe6f789 --- /dev/null +++ b/src/mol_properties/mo_deriv_1.irp.f @@ -0,0 +1,30 @@ + BEGIN_PROVIDER [double precision, mo_deriv_1_x , (mo_num,mo_num)] +&BEGIN_PROVIDER [double precision, mo_deriv_1_y , (mo_num,mo_num)] +&BEGIN_PROVIDER [double precision, mo_deriv_1_z , (mo_num,mo_num)] + BEGIN_DOC + ! array of the integrals of MO_i * d/dx MO_j + ! array of the integrals of MO_i * d/dy MO_j + ! array of the integrals of MO_i * d/dz MO_j + END_DOC + implicit none + + call ao_to_mo( & + ao_deriv_1_x, & + size(ao_deriv_1_x,1), & + mo_deriv_1_x, & + size(mo_deriv_1_x,1) & + ) + call ao_to_mo( & + ao_deriv_1_y, & + size(ao_deriv_1_y,1), & + mo_deriv_1_y, & + size(mo_deriv_1_y,1) & + ) + call ao_to_mo( & + ao_deriv_1_z, & + size(ao_deriv_1_z,1), & + mo_deriv_1_z, & + size(mo_deriv_1_z,1) & + ) + +END_PROVIDER diff --git a/src/mol_properties/multi_s_deriv_1.irp.f b/src/mol_properties/multi_s_deriv_1.irp.f new file mode 100644 index 00000000..b30130b7 --- /dev/null +++ b/src/mol_properties/multi_s_deriv_1.irp.f @@ -0,0 +1,78 @@ + BEGIN_PROVIDER [double precision, multi_s_deriv_1, (N_states, N_states)] +&BEGIN_PROVIDER [double precision, multi_s_x_deriv_1, (N_states, N_states)] +&BEGIN_PROVIDER [double precision, multi_s_y_deriv_1, (N_states, N_states)] +&BEGIN_PROVIDER [double precision, multi_s_z_deriv_1, (N_states, N_states)] + + implicit none + + BEGIN_DOC + ! Providers for : + ! + ! + ! + ! ||v|| = sqrt(v_x^2 + v_y^2 + v_z^2) + ! v_x = d/dx + ! Cf. multi_s_dipole_moment for the equations + END_DOC + + integer :: istate,jstate ! States + integer :: i,j ! general spatial MOs + double precision :: nuclei_part_x, nuclei_part_y, nuclei_part_z + + multi_s_x_deriv_1 = 0.d0 + multi_s_y_deriv_1 = 0.d0 + multi_s_z_deriv_1 = 0.d0 + + do jstate = 1, N_states + do istate = 1, N_states + + do i = 1, mo_num + ! Diag part + multi_s_x_deriv_1(istate,jstate) -= one_e_tr_dm_mo(i,i,istate,jstate) * mo_deriv_1_x(i,i) + multi_s_y_deriv_1(istate,jstate) -= one_e_tr_dm_mo(i,i,istate,jstate) * mo_deriv_1_y(i,i) + multi_s_z_deriv_1(istate,jstate) -= one_e_tr_dm_mo(i,i,istate,jstate) * mo_deriv_1_z(i,i) + + do j = 1, mo_num + if (i == j) then + cycle + endif + ! Extra diag part + multi_s_x_deriv_1(istate,jstate) -= one_e_tr_dm_mo(j,i,istate,jstate) * mo_deriv_1_x(j,i) + multi_s_y_deriv_1(istate,jstate) -= one_e_tr_dm_mo(j,i,istate,jstate) * mo_deriv_1_y(j,i) + multi_s_z_deriv_1(istate,jstate) -= one_e_tr_dm_mo(j,i,istate,jstate) * mo_deriv_1_z(j,i) + enddo + enddo + + enddo + enddo + + ! Nuclei part + nuclei_part_x = 0.d0 + nuclei_part_y = 0.d0 + nuclei_part_z = 0.d0 + + do i = 1,nucl_num + nuclei_part_x += nucl_charge(i) * nucl_coord(i,1) + nuclei_part_y += nucl_charge(i) * nucl_coord(i,2) + nuclei_part_z += nucl_charge(i) * nucl_coord(i,3) + enddo + + ! Only if istate = jstate, otherwise 0 by the orthogonality of the states + do istate = 1, N_states + multi_s_x_deriv_1(istate,istate) += nuclei_part_x + multi_s_y_deriv_1(istate,istate) += nuclei_part_y + multi_s_z_deriv_1(istate,istate) += nuclei_part_z + enddo + + ! d = + do jstate = 1, N_states + do istate = 1, N_states + multi_s_deriv_1(istate,jstate) = & + dsqrt(multi_s_x_deriv_1(istate,jstate)**2 & + + multi_s_y_deriv_1(istate,jstate)**2 & + + multi_s_z_deriv_1(istate,jstate)**2) + enddo + enddo + +END_PROVIDER + diff --git a/src/mol_properties/multi_s_dipole_moment.irp.f b/src/mol_properties/multi_s_dipole_moment.irp.f new file mode 100644 index 00000000..d5e62799 --- /dev/null +++ b/src/mol_properties/multi_s_dipole_moment.irp.f @@ -0,0 +1,93 @@ +! Providers for the dipole moments along x,y,z and the total dipole +! moments. + +! The dipole moment along the x axis is: +! \begin{align*} +! \mu_x = < \Psi_m | \sum_i x_i + \sum_A Z_A R_A | \Psi_n > +! \end{align*} +! where $i$ is used for the electrons and $A$ for the nuclei. +! $Z_A$ the charge of the nucleus $A$ and $R_A$ its position in the +! space. + +! And it can be computed using the (transition, if n /= m) density +! matrix as a expectation value +! \begin{align*} +! <\Psi_n|x| \Psi_m > = \sum_p \gamma_{pp}^{nm} < \phi_p | x | \phi_p > +! + \sum_{pq, p \neq q} \gamma_{pq}^{nm} < \phi_p | x | \phi_q > + < \Psi_m | \sum_A Z_A R_A | \Psi_n > +! \end{align*} + + + +BEGIN_PROVIDER [double precision, multi_s_dipole_moment, (N_states, N_states)] +&BEGIN_PROVIDER [double precision, multi_s_x_dipole_moment, (N_states, N_states)] +&BEGIN_PROVIDER [double precision, multi_s_y_dipole_moment, (N_states, N_states)] +&BEGIN_PROVIDER [double precision, multi_s_z_dipole_moment, (N_states, N_states)] + + implicit none + + BEGIN_DOC + ! Providers for : + ! <\Psi_m|\mu_x|\Psi_n> + ! <\Psi_m|\mu_y|\Psi_n> + ! <\Psi_m|\mu_z|\Psi_n> + ! ||\mu|| = \sqrt{\mu_x^2 + \mu_y^2 + \mu_z^2} + ! + ! <\Psi_n|x| \Psi_m > = \sum_p \gamma_{pp}^{nm} \bra{\phi_p} x \ket{\phi_p} + ! + \sum_{pq, p \neq q} \gamma_{pq}^{nm} \bra{\phi_p} x \ket{\phi_q} + ! \Psi: wf + ! n,m indexes for the states + ! p,q: general spatial MOs + ! gamma^{nm}: density matrix \bra{\Psi^n} a^{\dagger}_a a_i \ket{\Psi^m} + END_DOC + + integer :: istate,jstate ! States + integer :: i,j ! general spatial MOs + double precision :: nuclei_part_x, nuclei_part_y, nuclei_part_z + + multi_s_x_dipole_moment = 0.d0 + multi_s_y_dipole_moment = 0.d0 + multi_s_z_dipole_moment = 0.d0 + + do jstate = 1, N_states + do istate = 1, N_states + + do i = 1, mo_num + do j = 1, mo_num + multi_s_x_dipole_moment(istate,jstate) -= one_e_tr_dm_mo(j,i,istate,jstate) * mo_dipole_x(j,i) + multi_s_y_dipole_moment(istate,jstate) -= one_e_tr_dm_mo(j,i,istate,jstate) * mo_dipole_y(j,i) + multi_s_z_dipole_moment(istate,jstate) -= one_e_tr_dm_mo(j,i,istate,jstate) * mo_dipole_z(j,i) + enddo + enddo + + enddo + enddo + + ! Nuclei part + nuclei_part_x = 0.d0 + nuclei_part_y = 0.d0 + nuclei_part_z = 0.d0 + + do i = 1,nucl_num + nuclei_part_x += nucl_charge(i) * nucl_coord(i,1) + nuclei_part_y += nucl_charge(i) * nucl_coord(i,2) + nuclei_part_z += nucl_charge(i) * nucl_coord(i,3) + enddo + + ! Only if istate = jstate, otherwise 0 by the orthogonality of the states + do istate = 1, N_states + multi_s_x_dipole_moment(istate,istate) += nuclei_part_x + multi_s_y_dipole_moment(istate,istate) += nuclei_part_y + multi_s_z_dipole_moment(istate,istate) += nuclei_part_z + enddo + + ! d = + do jstate = 1, N_states + do istate = 1, N_states + multi_s_dipole_moment(istate,jstate) = & + dsqrt(multi_s_x_dipole_moment(istate,jstate)**2 & + + multi_s_y_dipole_moment(istate,jstate)**2 & + + multi_s_z_dipole_moment(istate,jstate)**2) + enddo + enddo + +END_PROVIDER diff --git a/src/mol_properties/print_mol_properties.irp.f b/src/mol_properties/print_mol_properties.irp.f new file mode 100644 index 00000000..3753a3dd --- /dev/null +++ b/src/mol_properties/print_mol_properties.irp.f @@ -0,0 +1,24 @@ +subroutine print_mol_properties() + + implicit none + + BEGIN_DOC + ! Run the propertie calculations + END_DOC + + ! Electric dipole moment + if (calc_dipole_moment) then + call print_dipole_moment + endif + + ! Transition electric dipole moment + if (calc_tr_dipole_moment .and. N_states > 1) then + call print_transition_dipole_moment + endif + + ! Oscillator strength + if (calc_osc_str .and. N_states > 1) then + call print_oscillator_strength + endif + +end diff --git a/src/mol_properties/print_properties.irp.f b/src/mol_properties/print_properties.irp.f new file mode 100644 index 00000000..4c0a9f38 --- /dev/null +++ b/src/mol_properties/print_properties.irp.f @@ -0,0 +1,194 @@ +! 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_dipole_moment + + implicit none + + BEGIN_DOC + ! To print the dipole moment ||<\Psi_i|µ|\Psi_i>|| and its x,y,z components + END_DOC + + integer :: istate + double precision, allocatable :: d(:), d_x(:), d_y(:), d_z(:) + + allocate(d(N_states),d_x(N_states),d_y(N_states),d_z(N_states)) + + do istate = 1, N_states + d_x(istate) = multi_s_x_dipole_moment(istate,istate) + d_y(istate) = multi_s_y_dipole_moment(istate,istate) + d_z(istate) = multi_s_z_dipole_moment(istate,istate) + d(istate) = multi_s_dipole_moment(istate,istate) + enddo + + ! Atomic units + print*,'' + print*,'# Dipoles:' + print*,'==============================================' + print*,' Dipole moments (au)' + print*,' State X Y Z ||µ||' + + do istate = 1, N_states + write(*,'(I5,4(F12.6))') (istate-1), d_x(istate), d_y(istate), d_z(istate), d(istate) + enddo + + ! Debye + print*,'' + 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, ', =', 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 diff --git a/src/mol_properties/properties.irp.f b/src/mol_properties/properties.irp.f new file mode 100644 index 00000000..c781c723 --- /dev/null +++ b/src/mol_properties/properties.irp.f @@ -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 From 86974ea2d4c5337b88a284b2a6d4729582a8b63c Mon Sep 17 00:00:00 2001 From: ydamour Date: Sat, 11 Mar 2023 22:36:20 +0100 Subject: [PATCH 3/5] molecular properties in cipsi --- src/cipsi/NEED | 1 + src/cipsi/cipsi.irp.f | 2 ++ src/cipsi/stochastic_cipsi.irp.f | 2 ++ 3 files changed, 5 insertions(+) diff --git a/src/cipsi/NEED b/src/cipsi/NEED index 85d01f79..5bd742bc 100644 --- a/src/cipsi/NEED +++ b/src/cipsi/NEED @@ -3,3 +3,4 @@ zmq mpi iterations csf +mol_properties diff --git a/src/cipsi/cipsi.irp.f b/src/cipsi/cipsi.irp.f index 6e715531..5225c6df 100644 --- a/src/cipsi/cipsi.irp.f +++ b/src/cipsi/cipsi.irp.f @@ -108,6 +108,7 @@ subroutine run_cipsi call save_iterations(psi_energy_with_nucl_rep(1:N_states),pt2_data % rpt2,N_det) call print_extrapolated_energy() + call print_mol_properties() N_iter += 1 if (qp_stop()) exit @@ -156,6 +157,7 @@ subroutine run_cipsi pt2_data, pt2_data_err, N_det,N_configuration,N_states,psi_s2) call save_iterations(psi_energy_with_nucl_rep(1:N_states),pt2_data % rpt2,N_det) call print_extrapolated_energy() + call print_mol_properties() endif call pt2_dealloc(pt2_data) call pt2_dealloc(pt2_data_err) diff --git a/src/cipsi/stochastic_cipsi.irp.f b/src/cipsi/stochastic_cipsi.irp.f index 781fcda6..35e80eb8 100644 --- a/src/cipsi/stochastic_cipsi.irp.f +++ b/src/cipsi/stochastic_cipsi.irp.f @@ -98,6 +98,7 @@ subroutine run_stochastic_cipsi call save_iterations(psi_energy_with_nucl_rep(1:N_states),pt2_data % rpt2,N_det) call print_extrapolated_energy() + call print_mol_properties() N_iter += 1 if (qp_stop()) exit @@ -136,6 +137,7 @@ subroutine run_stochastic_cipsi pt2_data , pt2_data_err, N_det, N_configuration, N_states, psi_s2) call save_iterations(psi_energy_with_nucl_rep(1:N_states),pt2_data % rpt2,N_det) call print_extrapolated_energy() + call print_mol_properties() endif call pt2_dealloc(pt2_data) call pt2_dealloc(pt2_data_err) From 0b728d62e7dbd618e6c1d032c8d3cedb3d900806 Mon Sep 17 00:00:00 2001 From: ydamour Date: Sat, 11 Mar 2023 23:29:02 +0100 Subject: [PATCH 4/5] update doc --- src/mol_properties/README.md | 8 ++++++++ 1 file changed, 8 insertions(+) diff --git a/src/mol_properties/README.md b/src/mol_properties/README.md index 583e79ea..637b76d7 100644 --- a/src/mol_properties/README.md +++ b/src/mol_properties/README.md @@ -15,3 +15,11 @@ If you are interested in transitions between two excited states: ``` qp set mol_properties print_all_transitions true ``` +They can be obtained by running +``` +qp run properties +``` +or at each step of a cipsi calculation with +``` +qp run fci +``` From 46d0a7388b10f0ecd61ae0e3fb9b2637eeff4df1 Mon Sep 17 00:00:00 2001 From: ydamour Date: Sat, 11 Mar 2023 23:40:52 +0100 Subject: [PATCH 5/5] clean --- src/mol_properties/multi_s_deriv_1.irp.f | 9 --------- src/mol_properties/properties.irp.f | 2 +- 2 files changed, 1 insertion(+), 10 deletions(-) diff --git a/src/mol_properties/multi_s_deriv_1.irp.f b/src/mol_properties/multi_s_deriv_1.irp.f index b30130b7..84bfecc9 100644 --- a/src/mol_properties/multi_s_deriv_1.irp.f +++ b/src/mol_properties/multi_s_deriv_1.irp.f @@ -27,16 +27,7 @@ do istate = 1, N_states do i = 1, mo_num - ! Diag part - multi_s_x_deriv_1(istate,jstate) -= one_e_tr_dm_mo(i,i,istate,jstate) * mo_deriv_1_x(i,i) - multi_s_y_deriv_1(istate,jstate) -= one_e_tr_dm_mo(i,i,istate,jstate) * mo_deriv_1_y(i,i) - multi_s_z_deriv_1(istate,jstate) -= one_e_tr_dm_mo(i,i,istate,jstate) * mo_deriv_1_z(i,i) - do j = 1, mo_num - if (i == j) then - cycle - endif - ! Extra diag part multi_s_x_deriv_1(istate,jstate) -= one_e_tr_dm_mo(j,i,istate,jstate) * mo_deriv_1_x(j,i) multi_s_y_deriv_1(istate,jstate) -= one_e_tr_dm_mo(j,i,istate,jstate) * mo_deriv_1_y(j,i) multi_s_z_deriv_1(istate,jstate) -= one_e_tr_dm_mo(j,i,istate,jstate) * mo_deriv_1_z(j,i) diff --git a/src/mol_properties/properties.irp.f b/src/mol_properties/properties.irp.f index c781c723..7ea6f9c3 100644 --- a/src/mol_properties/properties.irp.f +++ b/src/mol_properties/properties.irp.f @@ -3,7 +3,7 @@ program mol_properties implicit none BEGIN_DOC - ! Run the propertie calculations + ! Calculation of the properties END_DOC read_wf = .True.