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mao_io.F
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1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
4! !
5! SPDX-License-Identifier: GPL-2.0-or-later !
6!--------------------------------------------------------------------------------------------------!
7
8! **************************************************************************************************
9!> \brief Routines for writing PAO restart files from MAO.
10! **************************************************************************************************
11MODULE mao_io
12 USE atomic_kind_types, ONLY: atomic_kind_type,&
13 get_atomic_kind
14 USE basis_set_types, ONLY: gto_basis_set_type
15 USE cell_types, ONLY: cell_type
16 USE cp_dbcsr_api, ONLY: dbcsr_get_block_p,&
17 dbcsr_get_info,&
18 dbcsr_p_type,&
19 dbcsr_type
20 USE cp_log_handling, ONLY: cp_get_default_logger,&
21 cp_logger_type
22 USE cp_output_handling, ONLY: cp_print_key_finished_output,&
23 cp_print_key_unit_nr
24 USE input_section_types, ONLY: section_vals_type
25 USE kinds, ONLY: default_string_length,&
26 dp
27 USE message_passing, ONLY: mp_para_env_type
28 USE particle_types, ONLY: particle_type
29 USE physcon, ONLY: angstrom
30 USE qs_environment_types, ONLY: get_qs_env,&
31 qs_environment_type
32 USE qs_kind_types, ONLY: get_qs_kind,&
33 qs_kind_type
34#include "./base/base_uses.f90"
35
36 IMPLICIT NONE
37
38 PRIVATE
39
40 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'mao_io'
41
42 PUBLIC :: mao_write_pao_restart
43
44 INTEGER, PARAMETER, PRIVATE :: file_format_version = 4
45
46CONTAINS
47
48! **************************************************************************************************
49!> \brief Writes restart file
50!> \param mao_coef ...
51!> \param qs_env ...
52! **************************************************************************************************
53 SUBROUTINE mao_write_pao_restart(mao_coef, qs_env)
54 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: mao_coef
55 TYPE(qs_environment_type), POINTER :: qs_env
56
57 CHARACTER(len=*), PARAMETER :: printkey_section = 'DFT%PRINT%MAO_ANALYSIS', &
58 routinen = 'mao_write_pao_restart'
59
60 INTEGER :: handle, unit_nr
61 TYPE(cp_logger_type), POINTER :: logger
62 TYPE(mp_para_env_type), POINTER :: para_env
63 TYPE(section_vals_type), POINTER :: input
64
65 CALL timeset(routinen, handle)
66 logger => cp_get_default_logger()
67
68 CALL get_qs_env(qs_env, input=input, para_env=para_env)
69
70 IF (SIZE(mao_coef) == 1) THEN
71 ! open file
72 unit_nr = cp_print_key_unit_nr(logger, &
73 input, &
74 printkey_section, &
75 extension=".pao", &
76 file_action="WRITE", &
77 file_position="REWIND", &
78 file_status="UNKNOWN", &
79 on_file=.true.)
80
81 IF (unit_nr > 0) CALL write_restart_header(qs_env, unit_nr)
82
83 CALL write_diagonal_blocks(para_env, mao_coef(1)%matrix, "Xblock", unit_nr)
84 IF (unit_nr > 0) WRITE (unit_nr, '(A)') "THE_END"
85
86 CALL cp_print_key_finished_output(unit_nr, logger, input, printkey_section)
87 ELSE
88 cpwarn("MAO/PAO restart only for restricted case available.")
89 END IF
90
91 CALL timestop(handle)
92
93 END SUBROUTINE mao_write_pao_restart
94
95! **************************************************************************************************
96!> \brief Write the digonal blocks of given DBCSR matrix into the provided unit_nr
97!> \param para_env ...
98!> \param matrix ...
99!> \param label ...
100!> \param unit_nr ...
101! **************************************************************************************************
102 SUBROUTINE write_diagonal_blocks(para_env, matrix, label, unit_nr)
103 TYPE(mp_para_env_type), POINTER :: para_env
104 TYPE(dbcsr_type) :: matrix
105 CHARACTER(LEN=*), INTENT(IN) :: label
106 INTEGER, INTENT(IN) :: unit_nr
107
108 INTEGER :: i, iatom, m, n, natoms
109 INTEGER, DIMENSION(:), POINTER :: col_blk_sizes, row_blk_sizes
110 LOGICAL :: found
111 REAL(dp), DIMENSION(:, :), POINTER :: local_block, mpi_buffer
112
113 !TODO: this is a serial algorithm
114 CALL dbcsr_get_info(matrix, row_blk_size=row_blk_sizes, col_blk_size=col_blk_sizes)
115 cpassert(SIZE(row_blk_sizes) == SIZE(col_blk_sizes))
116 natoms = SIZE(row_blk_sizes)
117
118 DO iatom = 1, natoms
119 n = row_blk_sizes(iatom)
120 m = col_blk_sizes(iatom)
121 ALLOCATE (mpi_buffer(n, m))
122 NULLIFY (local_block)
123 CALL dbcsr_get_block_p(matrix=matrix, row=iatom, col=iatom, block=local_block, found=found)
124 IF (ASSOCIATED(local_block)) THEN
125 IF (SIZE(local_block) > 0) & ! catch corner-case
126 mpi_buffer(:, :) = local_block(:, :)
127 ELSE
128 mpi_buffer(:, :) = 0.0_dp
129 END IF
130
131 CALL para_env%sum(mpi_buffer)
132 IF (unit_nr > 0) THEN
133 ! normalize vectors
134 DO i = 1, m
135 mpi_buffer(:, i) = mpi_buffer(:, i)/norm2(mpi_buffer(:, i))
136 END DO
137
138 WRITE (unit_nr, fmt="(A,1X,I10,1X)", advance='no') label, iatom
139 WRITE (unit_nr, *) mpi_buffer
140 END IF
141 DEALLOCATE (mpi_buffer)
142 END DO
143
144 ! flush
145 IF (unit_nr > 0) FLUSH (unit_nr)
146
147 END SUBROUTINE write_diagonal_blocks
148
149! **************************************************************************************************
150!> \brief Writes header of restart file
151!> \param qs_env ...
152!> \param unit_nr ...
153! **************************************************************************************************
154 SUBROUTINE write_restart_header(qs_env, unit_nr)
155 TYPE(qs_environment_type), POINTER :: qs_env
156 INTEGER, INTENT(IN) :: unit_nr
157
158 CHARACTER(LEN=default_string_length) :: kindname
159 INTEGER :: iatom, ikind, ipot, istep, nmao, &
160 nparams, nsgf, z
161 REAL(kind=dp) :: energy
162 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
163 TYPE(cell_type), POINTER :: cell
164 TYPE(gto_basis_set_type), POINTER :: basis_set
165 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
166 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
167
168 CALL get_qs_env(qs_env, &
169 cell=cell, &
170 particle_set=particle_set, &
171 atomic_kind_set=atomic_kind_set, &
172 qs_kind_set=qs_kind_set)
173
174 WRITE (unit_nr, "(A,5X,I0)") "Version", file_format_version
175 energy = 0.0_dp
176 WRITE (unit_nr, "(A,5X,F20.10)") "Energy", energy
177 istep = 1
178 WRITE (unit_nr, "(A,5X,I0)") "Step", istep
179 WRITE (unit_nr, "(A,5X,A)") "Parametrization", "EQUIVARIANT"
180
181 ! write kinds
182 WRITE (unit_nr, "(A,5X,I0)") "Nkinds", SIZE(atomic_kind_set)
183 DO ikind = 1, SIZE(atomic_kind_set)
184 CALL get_atomic_kind(atomic_kind_set(ikind), name=kindname, z=z)
185 CALL get_qs_kind(qs_kind_set(ikind), mao=nmao, nsgf=nsgf, basis_set=basis_set)
186 nparams = nmao*nsgf
187 WRITE (unit_nr, "(A,5X,I10,1X,A,1X,I3)") "Kind", ikind, trim(kindname), z
188 WRITE (unit_nr, "(A,5X,I10,1X,I3)") "NParams", ikind, nparams
189 WRITE (unit_nr, "(A,5X,I10,1X,I10,1X,A)") "PrimBasis", ikind, nsgf, trim(basis_set%name)
190 WRITE (unit_nr, "(A,5X,I10,1X,I3)") "PaoBasis", ikind, nmao
191 ipot = 0
192 WRITE (unit_nr, "(A,5X,I10,1X,I3)") "NPaoPotentials", ikind, ipot
193 END DO
194
195 ! write cell
196 WRITE (unit_nr, fmt="(A,5X)", advance='no') "Cell"
197 WRITE (unit_nr, *) cell%hmat*angstrom
198
199 ! write atoms
200 WRITE (unit_nr, "(A,5X,I0)") "Natoms", SIZE(particle_set)
201 DO iatom = 1, SIZE(particle_set)
202 kindname = particle_set(iatom)%atomic_kind%name
203 WRITE (unit_nr, fmt="(A,5X,I10,5X,A,1X)", advance='no') "Atom ", iatom, trim(kindname)
204 WRITE (unit_nr, *) particle_set(iatom)%r*angstrom
205 END DO
206
207 END SUBROUTINE write_restart_header
208
209END MODULE mao_io
atomic_kind_types
Define the atomic kind types and their sub types.
Definition atomic_kind_types.F:23
atomic_kind_types::get_atomic_kind
subroutine, public get_atomic_kind(atomic_kind, fist_potential, element_symbol, name, mass, kind_number, natom, atom_list, rcov, rvdw, z, qeff, apol, cpol, mm_radius, shell, shell_active, damping)
Get attributes of an atomic kind.
Definition atomic_kind_types.F:138
basis_set_types
Definition basis_set_types.F:15
cell_types
Handles all functions related to the CELL.
Definition cell_types.F:15
cp_dbcsr_api
Definition cp_dbcsr_api.F:8
cp_dbcsr_api::dbcsr_get_block_p
subroutine, public dbcsr_get_block_p(matrix, row, col, block, found, row_size, col_size)
...
Definition cp_dbcsr_api.F:692
cp_dbcsr_api::dbcsr_get_info
subroutine, public dbcsr_get_info(matrix, nblkrows_total, nblkcols_total, nfullrows_total, nfullcols_total, nblkrows_local, nblkcols_local, nfullrows_local, nfullcols_local, my_prow, my_pcol, local_rows, local_cols, proc_row_dist, proc_col_dist, row_blk_size, col_blk_size, row_blk_offset, col_blk_offset, distribution, name, matrix_type, group)
...
Definition cp_dbcsr_api.F:807
cp_log_handling
various routines to log and control the output. The idea is that decisions about where to log should ...
Definition cp_log_handling.F:41
cp_log_handling::cp_get_default_logger
type(cp_logger_type) function, pointer, public cp_get_default_logger()
returns the default logger
Definition cp_log_handling.F:234
cp_output_handling
routines to handle the output, The idea is to remove the decision of wheter to output and what to out...
Definition cp_output_handling.F:25
cp_output_handling::cp_print_key_unit_nr
integer function, public cp_print_key_unit_nr(logger, basis_section, print_key_path, extension, middle_name, local, log_filename, ignore_should_output, file_form, file_position, file_action, file_status, do_backup, on_file, is_new_file, mpi_io, fout)
...
Definition cp_output_handling.F:853
cp_output_handling::cp_print_key_finished_output
subroutine, public cp_print_key_finished_output(unit_nr, logger, basis_section, print_key_path, local, ignore_should_output, on_file, mpi_io)
should be called after you finish working with a unit obtained with cp_print_key_unit_nr,...
Definition cp_output_handling.F:1067
input_section_types
objects that represent the structure of input sections and the data contained in an input section
Definition input_section_types.F:15
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
kinds::default_string_length
integer, parameter, public default_string_length
Definition kinds.F:57
mao_io
Routines for writing PAO restart files from MAO.
Definition mao_io.F:11
mao_io::mao_write_pao_restart
subroutine, public mao_write_pao_restart(mao_coef, qs_env)
Writes restart file.
Definition mao_io.F:54
message_passing
Interface to the message passing library MPI.
Definition message_passing.F:23
particle_types
Define the data structure for the particle information.
Definition particle_types.F:19
physcon
Definition of physical constants:
Definition physcon.F:68
physcon::angstrom
real(kind=dp), parameter, public angstrom
Definition physcon.F:144
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, mimic, 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_pp, sab_xtb_nonbond, sab_almo, sab_kp, sab_kp_nosym, sab_cneo, 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, xcint_weights, 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, rhoz_cneo_set, ecoul_1c, rho0_s_rs, rho0_s_gs, rhoz_cneo_s_rs, rhoz_cneo_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, harris_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, eeq, rhs, do_rixs, tb_tblite)
Get the QUICKSTEP environment.
Definition qs_environment_types.F:530
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, cneo_potential, se_parameter, dftb_parameter, xtb_parameter, dftb3_param, zatom, 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_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, monovalent, floating, name, element_symbol, pao_basis_size, pao_model_file, pao_potentials, pao_descriptors, nelec)
Get attributes of an atomic kind.
Definition qs_kind_types.F:468
atomic_kind_types::atomic_kind_type
Provides all information about an atomic kind.
Definition atomic_kind_types.F:45
basis_set_types::gto_basis_set_type
Definition basis_set_types.F:72
cell_types::cell_type
Type defining parameters related to the simulation cell.
Definition cell_types.F:60
cp_dbcsr_api::dbcsr_p_type
Definition cp_dbcsr_api.F:172
cp_dbcsr_api::dbcsr_type
Definition cp_dbcsr_api.F:176
cp_log_handling::cp_logger_type
type of a logger, at the moment it contains just a print level starting at which level it should be l...
Definition cp_log_handling.F:140
input_section_types::section_vals_type
stores the values of a section
Definition input_section_types.F:127
message_passing::mp_para_env_type
stores all the informations relevant to an mpi environment
Definition message_passing.F:743
particle_types::particle_type
Definition particle_types.F:35
qs_environment_types::qs_environment_type
Definition qs_environment_types.F:220
qs_kind_types::qs_kind_type
Provides all information about a quickstep kind.
Definition qs_kind_types.F:177