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se_fock_matrix_exchange.F
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1 !--------------------------------------------------------------------------------------------------!
2 ! CP2K: A general program to perform molecular dynamics simulations !
3 ! Copyright 2000-2024 CP2K developers group <https://cp2k.org> !
4 ! !
5 ! SPDX-License-Identifier: GPL-2.0-or-later !
6 !--------------------------------------------------------------------------------------------------!
7 
8 ! **************************************************************************************************
9 !> \brief Construction of the Exchange part of the Fock Matrix
10 !> \author Teodoro Laino [tlaino] (05.2009) - Split and module reorganization
11 !> \par History
12 !> Teodoro Laino (04.2008) [tlaino] - University of Zurich : d-orbitals
13 !> Teodoro Laino (09.2008) [tlaino] - University of Zurich : Speed-up
14 !> Teodoro Laino (09.2008) [tlaino] - University of Zurich : Periodic SE
15 ! **************************************************************************************************
16 MODULE se_fock_matrix_exchange
17  USE atomic_kind_types, ONLY: atomic_kind_type,&
18  get_atomic_kind_set
19  USE cell_types, ONLY: cell_type
20  USE cp_control_types, ONLY: dft_control_type,&
21  semi_empirical_control_type
22  USE dbcsr_api, ONLY: dbcsr_get_block_p,&
23  dbcsr_p_type
24  USE input_constants, ONLY: do_se_is_kdso,&
25  do_se_is_kdso_d
26  USE kinds, ONLY: dp
27  USE message_passing, ONLY: mp_para_env_type
28  USE multipole_types, ONLY: do_multipole_none
29  USE particle_types, ONLY: particle_type
30  USE qs_environment_types, ONLY: get_qs_env,&
31  qs_environment_type
32  USE qs_force_types, ONLY: qs_force_type
33  USE qs_kind_types, ONLY: get_qs_kind,&
34  qs_kind_type
35  USE qs_neighbor_list_types, ONLY: get_iterator_info,&
36  neighbor_list_iterate,&
37  neighbor_list_iterator_create,&
38  neighbor_list_iterator_p_type,&
39  neighbor_list_iterator_release,&
40  neighbor_list_set_p_type
41  USE se_fock_matrix_integrals, ONLY: dfock2e,&
42  fock1_2el,&
43  fock2e
44  USE semi_empirical_int_arrays, ONLY: rij_threshold
45  USE semi_empirical_store_int_types, ONLY: semi_empirical_si_type
46  USE semi_empirical_types, ONLY: get_se_param,&
47  se_int_control_type,&
48  se_taper_type,&
49  semi_empirical_p_type,&
50  semi_empirical_type,&
51  setup_se_int_control_type
52  USE semi_empirical_utils, ONLY: finalize_se_taper,&
53  initialize_se_taper
54  USE virial_methods, ONLY: virial_pair_force
55  USE virial_types, ONLY: virial_type
56 #include "./base/base_uses.f90"
57 
58  IMPLICIT NONE
59  PRIVATE
60 
61  CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'se_fock_matrix_exchange'
62  LOGICAL, PARAMETER, PRIVATE :: debug_this_module = .false.
63 
64  PUBLIC :: build_fock_matrix_exchange
65 
66 CONTAINS
67 
68 ! **************************************************************************************************
69 !> \brief Construction of the Exchange part of the Fock matrix
70 !> \param qs_env ...
71 !> \param ks_matrix ...
72 !> \param matrix_p ...
73 !> \param calculate_forces ...
74 !> \param store_int_env ...
75 !> \author JGH
76 ! **************************************************************************************************
77  SUBROUTINE build_fock_matrix_exchange(qs_env, ks_matrix, matrix_p, calculate_forces, &
78  store_int_env)
79 
80  TYPE(qs_environment_type), POINTER :: qs_env
81  TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: ks_matrix, matrix_p
82  LOGICAL, INTENT(in) :: calculate_forces
83  TYPE(semi_empirical_si_type), POINTER :: store_int_env
84 
85  CHARACTER(len=*), PARAMETER :: routinen = 'build_fock_matrix_exchange'
86 
87  INTEGER :: atom_a, atom_b, handle, iatom, icol, &
88  ikind, integral_screening, irow, &
89  jatom, jkind, natorb_a, nkind, nspins
90  INTEGER, ALLOCATABLE, DIMENSION(:) :: atom_of_kind
91  INTEGER, DIMENSION(2) :: size_p_block_a
92  LOGICAL :: anag, check, defined, found, switch, &
93  use_virial
94  LOGICAL, ALLOCATABLE, DIMENSION(:) :: se_defined
95  REAL(kind=dp) :: delta, dr
96  REAL(kind=dp), DIMENSION(3) :: force_ab, rij
97  REAL(kind=dp), DIMENSION(45, 45) :: p_block_tot
98  REAL(kind=dp), DIMENSION(:, :), POINTER :: ks_block_a, ks_block_b, p_block_a, &
99  p_block_b
100  TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
101  TYPE(cell_type), POINTER :: cell
102  TYPE(dft_control_type), POINTER :: dft_control
103  TYPE(mp_para_env_type), POINTER :: para_env
104  TYPE(neighbor_list_iterator_p_type), &
105  DIMENSION(:), POINTER :: nl_iterator
106  TYPE(neighbor_list_set_p_type), DIMENSION(:), &
107  POINTER :: sab_orb
108  TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
109  TYPE(qs_force_type), DIMENSION(:), POINTER :: force
110  TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
111  TYPE(se_int_control_type) :: se_int_control
112  TYPE(se_taper_type), POINTER :: se_taper
113  TYPE(semi_empirical_control_type), POINTER :: se_control
114  TYPE(semi_empirical_p_type), DIMENSION(:), POINTER :: se_kind_list
115  TYPE(semi_empirical_type), POINTER :: se_kind_a, se_kind_b
116  TYPE(virial_type), POINTER :: virial
117 
118  CALL timeset(routinen, handle)
119 
120  NULLIFY (dft_control, cell, force, particle_set, se_control, se_taper)
121  CALL get_qs_env(qs_env=qs_env, dft_control=dft_control, cell=cell, se_taper=se_taper, &
122  para_env=para_env, virial=virial)
123 
124  CALL initialize_se_taper(se_taper, exchange=.true.)
125  se_control => dft_control%qs_control%se_control
126  anag = se_control%analytical_gradients
127  use_virial = virial%pv_availability .AND. (.NOT. virial%pv_numer)
128  nspins = dft_control%nspins
129 
130  cpassert(ASSOCIATED(matrix_p))
131  cpassert(SIZE(ks_matrix) > 0)
132 
133  ! Identify proper integral screening (according user requests)
134  integral_screening = se_control%integral_screening
135  IF ((integral_screening == do_se_is_kdso_d) .AND. (.NOT. se_control%force_kdsod_EX)) THEN
136  integral_screening = do_se_is_kdso
137  END IF
138  CALL setup_se_int_control_type(se_int_control, shortrange=.false., &
139  do_ewald_r3=.false., do_ewald_gks=.false., integral_screening=integral_screening, &
140  max_multipole=do_multipole_none, pc_coulomb_int=.false.)
141 
142  CALL get_qs_env(qs_env=qs_env, sab_orb=sab_orb, &
143  atomic_kind_set=atomic_kind_set, qs_kind_set=qs_kind_set)
144 
145  nkind = SIZE(atomic_kind_set)
146  IF (calculate_forces) THEN
147  CALL get_qs_env(qs_env=qs_env, particle_set=particle_set, force=force)
148  delta = se_control%delta
149  CALL get_atomic_kind_set(atomic_kind_set=atomic_kind_set, atom_of_kind=atom_of_kind)
150  END IF
151 
152  ALLOCATE (se_defined(nkind), se_kind_list(nkind))
153  DO ikind = 1, nkind
154  CALL get_qs_kind(qs_kind_set(ikind), se_parameter=se_kind_a)
155  se_kind_list(ikind)%se_param => se_kind_a
156  CALL get_se_param(se_kind_a, defined=defined, natorb=natorb_a)
157  se_defined(ikind) = (defined .AND. natorb_a >= 1)
158  END DO
159 
160  CALL neighbor_list_iterator_create(nl_iterator, sab_orb)
161  DO WHILE (neighbor_list_iterate(nl_iterator) == 0)
162  CALL get_iterator_info(nl_iterator, ikind=ikind, jkind=jkind, iatom=iatom, jatom=jatom, r=rij)
163  IF (.NOT. se_defined(ikind)) cycle
164  IF (.NOT. se_defined(jkind)) cycle
165  se_kind_a => se_kind_list(ikind)%se_param
166  se_kind_b => se_kind_list(jkind)%se_param
167 
168  IF (iatom <= jatom) THEN
169  irow = iatom
170  icol = jatom
171  switch = .false.
172  ELSE
173  irow = jatom
174  icol = iatom
175  switch = .true.
176  END IF
177  ! Retrieve blocks for KS and P
178  CALL dbcsr_get_block_p(matrix=ks_matrix(1)%matrix, &
179  row=irow, col=icol, block=ks_block_a, found=found)
180  cpassert(ASSOCIATED(ks_block_a))
181  CALL dbcsr_get_block_p(matrix=matrix_p(1)%matrix, &
182  row=irow, col=icol, block=p_block_a, found=found)
183  cpassert(ASSOCIATED(p_block_a))
184  size_p_block_a(1) = SIZE(p_block_a, 1)
185  size_p_block_a(2) = SIZE(p_block_a, 2)
186  p_block_tot(1:size_p_block_a(1), 1:size_p_block_a(2)) = 2.0_dp*p_block_a
187 
188  ! Handle more configurations
189  IF (nspins == 2) THEN
190  CALL dbcsr_get_block_p(matrix=ks_matrix(2)%matrix, &
191  row=irow, col=icol, block=ks_block_b, found=found)
192  cpassert(ASSOCIATED(ks_block_b))
193  CALL dbcsr_get_block_p(matrix=matrix_p(2)%matrix, &
194  row=irow, col=icol, block=p_block_b, found=found)
195  cpassert(ASSOCIATED(p_block_b))
196  check = (size_p_block_a(1) == SIZE(p_block_b, 1)) .AND. (size_p_block_a(2) == SIZE(p_block_b, 2))
197  cpassert(check)
198  p_block_tot(1:SIZE(p_block_a, 1), 1:SIZE(p_block_a, 2)) = p_block_a + p_block_b
199  END IF
200 
201  dr = dot_product(rij, rij)
202  IF (iatom == jatom .AND. dr < rij_threshold) THEN
203  ! Once center - Two electron Terms
204  IF (nspins == 1) THEN
205  CALL fock1_2el(se_kind_a, p_block_tot, p_block_a, ks_block_a, factor=0.5_dp)
206  ELSE IF (nspins == 2) THEN
207  CALL fock1_2el(se_kind_a, p_block_tot, p_block_a, ks_block_a, factor=1.0_dp)
208  CALL fock1_2el(se_kind_a, p_block_tot, p_block_b, ks_block_b, factor=1.0_dp)
209  END IF
210  ELSE
211  ! Exchange Terms
212  IF (nspins == 1) THEN
213  CALL fock2e(se_kind_a, se_kind_b, rij, switch, size_p_block_a, p_block_a, ks_block_a, &
214  factor=0.5_dp, anag=anag, se_int_control=se_int_control, se_taper=se_taper, &
215  store_int_env=store_int_env)
216  ELSE IF (nspins == 2) THEN
217  CALL fock2e(se_kind_a, se_kind_b, rij, switch, size_p_block_a, p_block_a, ks_block_a, &
218  factor=1.0_dp, anag=anag, se_int_control=se_int_control, se_taper=se_taper, &
219  store_int_env=store_int_env)
220 
221  CALL fock2e(se_kind_a, se_kind_b, rij, switch, size_p_block_a, p_block_b, ks_block_b, &
222  factor=1.0_dp, anag=anag, se_int_control=se_int_control, se_taper=se_taper, &
223  store_int_env=store_int_env)
224  END IF
225  IF (calculate_forces) THEN
226  atom_a = atom_of_kind(iatom)
227  atom_b = atom_of_kind(jatom)
228  force_ab = 0.0_dp
229  IF (nspins == 1) THEN
230  CALL dfock2e(se_kind_a, se_kind_b, rij, switch, size_p_block_a, p_block_a, &
231  factor=0.5_dp, anag=anag, se_int_control=se_int_control, se_taper=se_taper, force=force_ab, &
232  delta=delta)
233  ELSE IF (nspins == 2) THEN
234  CALL dfock2e(se_kind_a, se_kind_b, rij, switch, size_p_block_a, p_block_a, &
235  factor=1.0_dp, anag=anag, se_int_control=se_int_control, se_taper=se_taper, force=force_ab, &
236  delta=delta)
237 
238  CALL dfock2e(se_kind_a, se_kind_b, rij, switch, size_p_block_a, p_block_b, &
239  factor=1.0_dp, anag=anag, se_int_control=se_int_control, se_taper=se_taper, force=force_ab, &
240  delta=delta)
241  END IF
242  IF (switch) THEN
243  force_ab(1) = -force_ab(1)
244  force_ab(2) = -force_ab(2)
245  force_ab(3) = -force_ab(3)
246  END IF
247  IF (use_virial) THEN
248  CALL virial_pair_force(virial%pv_virial, -1.0_dp, force_ab, rij)
249  END IF
250 
251  force(ikind)%rho_elec(1, atom_a) = force(ikind)%rho_elec(1, atom_a) - force_ab(1)
252  force(jkind)%rho_elec(1, atom_b) = force(jkind)%rho_elec(1, atom_b) + force_ab(1)
253 
254  force(ikind)%rho_elec(2, atom_a) = force(ikind)%rho_elec(2, atom_a) - force_ab(2)
255  force(jkind)%rho_elec(2, atom_b) = force(jkind)%rho_elec(2, atom_b) + force_ab(2)
256 
257  force(ikind)%rho_elec(3, atom_a) = force(ikind)%rho_elec(3, atom_a) - force_ab(3)
258  force(jkind)%rho_elec(3, atom_b) = force(jkind)%rho_elec(3, atom_b) + force_ab(3)
259  END IF
260  END IF
261  END DO
262  CALL neighbor_list_iterator_release(nl_iterator)
263 
264  DEALLOCATE (se_kind_list, se_defined)
265 
266  CALL finalize_se_taper(se_taper)
267 
268  CALL timestop(handle)
269 
270  END SUBROUTINE build_fock_matrix_exchange
271 
272 END MODULE se_fock_matrix_exchange
273 
atomic_kind_types
Define the atomic kind types and their sub types.
Definition: atomic_kind_types.F:23
atomic_kind_types::get_atomic_kind_set
subroutine, public get_atomic_kind_set(atomic_kind_set, atom_of_kind, kind_of, natom_of_kind, maxatom, natom, nshell, fist_potential_present, shell_present, shell_adiabatic, shell_check_distance, damping_present)
Get attributes of an atomic kind set.
Definition: atomic_kind_types.F:223
cell_types
Handles all functions related to the CELL.
Definition: cell_types.F:15
cp_control_types
Defines control structures, which contain the parameters and the settings for the DFT-based calculati...
Definition: cp_control_types.F:12
input_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition: input_constants.F:17
input_constants::do_se_is_kdso_d
integer, parameter, public do_se_is_kdso_d
Definition: input_constants.F:277
input_constants::do_se_is_kdso
integer, parameter, public do_se_is_kdso
Definition: input_constants.F:277
kinds
Defines the basic variable types.
Definition: kinds.F:23
kinds::dp
integer, parameter, public dp
Definition: kinds.F:34
message_passing
Interface to the message passing library MPI.
Definition: message_passing.F:23
multipole_types
Multipole structure: for multipole (fixed and induced) in FF based MD.
Definition: multipole_types.F:12
multipole_types::do_multipole_none
integer, parameter, public do_multipole_none
Definition: multipole_types.F:31
particle_types
Define the data structure for the particle information.
Definition: particle_types.F:19
qs_environment_types
Definition: qs_environment_types.F:14
qs_environment_types::get_qs_env
subroutine, public get_qs_env(qs_env, atomic_kind_set, qs_kind_set, cell, super_cell, cell_ref, use_ref_cell, kpoints, dft_control, mos, sab_orb, sab_all, qmmm, qmmm_periodic, sac_ae, sac_ppl, sac_lri, sap_ppnl, sab_vdw, sab_scp, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, sab_xb, sab_xtb_nonbond, sab_almo, sab_kp, sab_kp_nosym, particle_set, energy, force, matrix_h, matrix_h_im, matrix_ks, matrix_ks_im, matrix_vxc, run_rtp, rtp, matrix_h_kp, matrix_h_im_kp, matrix_ks_kp, matrix_ks_im_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, matrix_s_RI_aux_kp, matrix_s, matrix_s_RI_aux, matrix_w, matrix_p_mp2, matrix_p_mp2_admm, rho, rho_xc, pw_env, ewald_env, ewald_pw, active_space, mpools, input, para_env, blacs_env, scf_control, rel_control, kinetic, qs_charges, vppl, rho_core, rho_nlcc, rho_nlcc_g, ks_env, ks_qmmm_env, wf_history, scf_env, local_particles, local_molecules, distribution_2d, dbcsr_dist, molecule_kind_set, molecule_set, subsys, cp_subsys, oce, local_rho_set, rho_atom_set, task_list, task_list_soft, rho0_atom_set, rho0_mpole, rhoz_set, ecoul_1c, rho0_s_rs, rho0_s_gs, do_kpoints, has_unit_metric, requires_mo_derivs, mo_derivs, mo_loc_history, nkind, natom, nelectron_total, nelectron_spin, efield, neighbor_list_id, linres_control, xas_env, virial, cp_ddapc_env, cp_ddapc_ewald, outer_scf_history, outer_scf_ihistory, x_data, et_coupling, dftb_potential, results, se_taper, se_store_int_env, se_nddo_mpole, se_nonbond_env, admm_env, lri_env, lri_density, exstate_env, ec_env, dispersion_env, gcp_env, vee, rho_external, external_vxc, mask, mp2_env, bs_env, kg_env, WannierCentres, atprop, ls_scf_env, do_transport, transport_env, v_hartree_rspace, s_mstruct_changed, rho_changed, potential_changed, forces_up_to_date, mscfg_env, almo_scf_env, gradient_history, variable_history, embed_pot, spin_embed_pot, polar_env, mos_last_converged, rhs)
Get the QUICKSTEP environment.
Definition: qs_environment_types.F:502
qs_force_types
Definition: qs_force_types.F:13
qs_kind_types
Define the quickstep kind type and their sub types.
Definition: qs_kind_types.F:23
qs_kind_types::get_qs_kind
subroutine, public get_qs_kind(qs_kind, basis_set, basis_type, ncgf, nsgf, all_potential, tnadd_potential, gth_potential, sgp_potential, upf_potential, se_parameter, dftb_parameter, xtb_parameter, dftb3_param, zeff, elec_conf, mao, lmax_dftb, alpha_core_charge, ccore_charge, core_charge, core_charge_radius, paw_proj_set, paw_atom, hard_radius, hard0_radius, max_rad_local, covalent_radius, vdw_radius, gpw_r3d_rs_type_forced, harmonics, max_iso_not0, max_s_harm, grid_atom, ngrid_ang, ngrid_rad, lmax_rho0, dft_plus_u_atom, l_of_dft_plus_u, n_of_dft_plus_u, u_minus_j, U_of_dft_plus_u, J_of_dft_plus_u, alpha_of_dft_plus_u, beta_of_dft_plus_u, J0_of_dft_plus_u, occupation_of_dft_plus_u, dispersion, bs_occupation, magnetization, no_optimize, addel, laddel, naddel, orbitals, max_scf, eps_scf, smear, u_ramping, u_minus_j_target, eps_u_ramping, init_u_ramping_each_scf, reltmat, ghost, floating, name, element_symbol, pao_basis_size, pao_potentials, pao_descriptors, nelec)
Get attributes of an atomic kind.
Definition: qs_kind_types.F:451
qs_neighbor_list_types
Define the neighbor list data types and the corresponding functionality.
Definition: qs_neighbor_list_types.F:17
qs_neighbor_list_types::neighbor_list_iterator_create
subroutine, public neighbor_list_iterator_create(iterator_set, nl, search, nthread)
Neighbor list iterator functions.
Definition: qs_neighbor_list_types.F:165
qs_neighbor_list_types::neighbor_list_iterator_release
subroutine, public neighbor_list_iterator_release(iterator_set)
...
Definition: qs_neighbor_list_types.F:251
qs_neighbor_list_types::neighbor_list_iterate
integer function, public neighbor_list_iterate(iterator_set, mepos)
...
Definition: qs_neighbor_list_types.F:351
qs_neighbor_list_types::get_iterator_info
subroutine, public get_iterator_info(iterator_set, mepos, ikind, jkind, nkind, ilist, nlist, inode, nnode, iatom, jatom, r, cell)
...
Definition: qs_neighbor_list_types.F:549
se_fock_matrix_exchange
Construction of the Exchange part of the Fock Matrix.
Definition: se_fock_matrix_exchange.F:16
se_fock_matrix_exchange::build_fock_matrix_exchange
subroutine, public build_fock_matrix_exchange(qs_env, ks_matrix, matrix_p, calculate_forces, store_int_env)
Construction of the Exchange part of the Fock matrix.
Definition: se_fock_matrix_exchange.F:79
se_fock_matrix_integrals
Provides the low level routines to build both the exchange and the Coulomb Fock matrices....
Definition: se_fock_matrix_integrals.F:18
se_fock_matrix_integrals::dfock2e
subroutine, public dfock2e(sepi, sepj, rij, switch, isize, pi_mat, factor, anag, se_int_control, se_taper, force, delta)
Derivatives of 2-center Fock Matrix - General Driver.
Definition: se_fock_matrix_integrals.F:679
se_fock_matrix_integrals::fock1_2el
subroutine, public fock1_2el(sep, p_tot, p_mat, f_mat, factor)
Construction of 1-center 2-electron Fock Matrix.
Definition: se_fock_matrix_integrals.F:218
se_fock_matrix_integrals::fock2e
subroutine, public fock2e(sepi, sepj, rij, switch, isize, pi_mat, fi_mat, factor, anag, se_int_control, se_taper, store_int_env)
Construction of 2-center Fock Matrix - General Driver.
Definition: se_fock_matrix_integrals.F:595
semi_empirical_int_arrays
Arrays of parameters used in the semi-empirical calculations \References Everywhere in this module TC...
Definition: semi_empirical_int_arrays.F:17
semi_empirical_int_arrays::rij_threshold
real(kind=dp), parameter, public rij_threshold
Definition: semi_empirical_int_arrays.F:27
semi_empirical_store_int_types
Type to store integrals for semi-empirical calculations.
Definition: semi_empirical_store_int_types.F:13
semi_empirical_types
Definition of the semi empirical parameter types.
Definition: semi_empirical_types.F:12
semi_empirical_types::setup_se_int_control_type
subroutine, public setup_se_int_control_type(se_int_control, shortrange, do_ewald_r3, do_ewald_gks, integral_screening, max_multipole, pc_coulomb_int)
Setup the Semiempirical integral control type.
Definition: semi_empirical_types.F:555
semi_empirical_types::get_se_param
subroutine, public get_se_param(sep, name, typ, defined, z, zeff, natorb, eheat, beta, sto_exponents, uss, upp, udd, uff, alp, eisol, gss, gsp, gpp, gp2, acoul, nr, de, ass, asp, app, hsp, gsd, gpd, gdd, ppddg, dpddg, ngauss)
Get info from the semi-empirical type.
Definition: semi_empirical_types.F:363
semi_empirical_utils
Working with the semi empirical parameter types.
Definition: semi_empirical_utils.F:12
semi_empirical_utils::finalize_se_taper
subroutine, public finalize_se_taper(se_taper)
Finalizes the semi-empirical taper for a chunk calculation.
Definition: semi_empirical_utils.F:199
semi_empirical_utils::initialize_se_taper
subroutine, public initialize_se_taper(se_taper, coulomb, exchange, lr_corr)
Initializes the semi-empirical taper for a chunk calculation.
Definition: semi_empirical_utils.F:163
virial_methods
Definition: virial_methods.F:12
virial_methods::virial_pair_force
pure subroutine, public virial_pair_force(pv_virial, f0, force, rab)
Computes the contribution to the stress tensor from two-body pair-wise forces.
Definition: virial_methods.F:139
virial_types
Definition: virial_types.F:13