From 96bba077b1f8ef2221b359c7a5bf10e4d57eee0f Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Ole=20Sch=C3=BCtt?= Date: Wed, 23 Oct 2024 13:35:51 +0200 Subject: [PATCH] PAO: Add prediction from equivariant PyTorch models --- src/CMakeLists.txt | 1 + src/input_cp2k_subsys.F | 5 + src/pao_main.F | 5 + src/pao_methods.F | 14 + src/pao_model.F | 262 ++++++++++++++++++ src/pao_types.F | 34 ++- src/qs_kind_types.F | 15 +- src/torch_api.F | 122 +++++++- src/torch_c_api.cpp | 62 ++++- tests/QS/regtest-pao-5/2H2O_equivar_ML.inp | 67 +++++ .../regtest-pao-5/DZVP-MOLOPT-GTH-PAO4-H.pt | Bin 0 -> 96484 bytes .../regtest-pao-5/DZVP-MOLOPT-GTH-PAO4-O.pt | Bin 0 -> 125728 bytes tests/QS/regtest-pao-5/TEST_FILES | 3 + tests/TEST_DIRS | 1 + 14 files changed, 580 insertions(+), 11 deletions(-) create mode 100644 src/pao_model.F create mode 100644 tests/QS/regtest-pao-5/2H2O_equivar_ML.inp create mode 100644 tests/QS/regtest-pao-5/DZVP-MOLOPT-GTH-PAO4-H.pt create mode 100644 tests/QS/regtest-pao-5/DZVP-MOLOPT-GTH-PAO4-O.pt create mode 100644 tests/QS/regtest-pao-5/TEST_FILES diff --git a/src/CMakeLists.txt b/src/CMakeLists.txt index f6b55538f5..a9e25c91db 100644 --- a/src/CMakeLists.txt +++ b/src/CMakeLists.txt @@ -441,6 +441,7 @@ list( pao_ml.F pao_ml_gaussprocess.F pao_ml_neuralnet.F + pao_model.F pao_optimizer.F pao_param_exp.F pao_param.F diff --git a/src/input_cp2k_subsys.F b/src/input_cp2k_subsys.F index 64b1d1c79c..c9f2bd72a2 100644 --- a/src/input_cp2k_subsys.F +++ b/src/input_cp2k_subsys.F @@ -1333,6 +1333,11 @@ SUBROUTINE create_kind_section(section) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) + CALL keyword_create(keyword, __LOCATION__, name="PAO_MODEL_FILE", type_of_var=lchar_t, & + description="The filename of the PyTorch model for predicting PAO basis sets.") + CALL section_add_keyword(section, keyword) + CALL keyword_release(keyword) + NULLIFY (subsection) CALL create_pao_potential_section(subsection) CALL section_add_subsection(section, subsection) diff --git a/src/pao_main.F b/src/pao_main.F index 19a00c9214..036f281756 100644 --- a/src/pao_main.F +++ b/src/pao_main.F @@ -43,6 +43,7 @@ MODULE pao_main pao_print_atom_info, pao_store_P, pao_test_convergence USE pao_ml, ONLY: pao_ml_init,& pao_ml_predict + USE pao_model, ONLY: pao_model_predict USE pao_optimizer, ONLY: pao_opt_finalize,& pao_opt_init,& pao_opt_new_dir @@ -146,12 +147,16 @@ SUBROUTINE pao_optimization_start(qs_env, ls_scf_env) CALL pao_read_restart(pao, qs_env) ELSE IF (SIZE(pao%ml_training_set) > 0) THEN CALL pao_ml_predict(pao, qs_env) + ELSE IF (ALLOCATED(pao%models)) THEN + CALL pao_model_predict(pao, qs_env) ELSE CALL pao_param_initial_guess(pao, qs_env) END IF pao%matrix_X_ready = .TRUE. ELSE IF (SIZE(pao%ml_training_set) > 0) THEN CALL pao_ml_predict(pao, qs_env) + ELSE IF (ALLOCATED(pao%models)) THEN + CALL pao_model_predict(pao, qs_env) ELSE IF (pao%iw > 0) WRITE (pao%iw, *) "PAO| reusing matrix_X from previous optimization" END IF diff --git a/src/pao_methods.F b/src/pao_methods.F index cb1dd357e4..a2934e9433 100644 --- a/src/pao_methods.F +++ b/src/pao_methods.F @@ -44,6 +44,7 @@ MODULE pao_methods diamat_all USE message_passing, ONLY: mp_para_env_type USE pao_ml, ONLY: pao_ml_forces + USE pao_model, ONLY: pao_model_load USE pao_param, ONLY: pao_calc_AB,& pao_param_count USE pao_types, ONLY: pao_env_type @@ -94,6 +95,7 @@ SUBROUTINE pao_init_kinds(pao, qs_env) CHARACTER(len=*), PARAMETER :: routineN = 'pao_init_kinds' + CHARACTER(LEN=default_path_length) :: pao_model_file INTEGER :: handle, i, ikind, pao_basis_size TYPE(gto_basis_set_type), POINTER :: basis_set TYPE(pao_descriptor_type), DIMENSION(:), POINTER :: pao_descriptors @@ -107,6 +109,7 @@ SUBROUTINE pao_init_kinds(pao, qs_env) CALL get_qs_kind(qs_kind_set(ikind), & basis_set=basis_set, & pao_basis_size=pao_basis_size, & + pao_model_file=pao_model_file, & pao_potentials=pao_potentials, & pao_descriptors=pao_descriptors) @@ -123,6 +126,14 @@ SUBROUTINE pao_init_kinds(pao, qs_env) pao_descriptors(i)%beta_radius = exp_radius(0, pao_descriptors(i)%beta, pao%eps_pgf, 1.0_dp) pao_descriptors(i)%screening_radius = exp_radius(0, pao_descriptors(i)%screening, pao%eps_pgf, 1.0_dp) END DO + + ! Load torch model. + IF (LEN_TRIM(pao_model_file) > 0) THEN + IF (.NOT. ALLOCATED(pao%models)) & + ALLOCATE (pao%models(SIZE(qs_kind_set))) + CALL pao_model_load(pao, qs_env, ikind, pao_model_file, pao%models(ikind)) + END IF + END DO CALL timestop(handle) END SUBROUTINE pao_init_kinds @@ -987,6 +998,9 @@ SUBROUTINE pao_add_forces(qs_env, ls_scf_env) IF (SIZE(pao%ml_training_set) > 0) & CALL pao_ml_forces(pao, qs_env, pao%matrix_G, forces) + IF (ALLOCATED(pao%models)) & + CPABORT("PAO forces for PyTorch models are not yet implemented.") + CALL para_env%sum(forces) DO iatom = 1, natoms particle_set(iatom)%f = particle_set(iatom)%f + forces(iatom, :) diff --git a/src/pao_model.F b/src/pao_model.F new file mode 100644 index 0000000000..a2b96cff21 --- /dev/null +++ b/src/pao_model.F @@ -0,0 +1,262 @@ +!--------------------------------------------------------------------------------------------------! +! CP2K: A general program to perform molecular dynamics simulations ! +! Copyright 2000-2024 CP2K developers group ! +! ! +! SPDX-License-Identifier: GPL-2.0-or-later ! +!--------------------------------------------------------------------------------------------------! + +! ************************************************************************************************** +!> \brief Module for equivariant PAO-ML based on PyTorch. +!> \author Ole Schuett +! ************************************************************************************************** +MODULE pao_model + USE atomic_kind_types, ONLY: atomic_kind_type,& + get_atomic_kind + USE basis_set_types, ONLY: gto_basis_set_type + USE cell_types, ONLY: cell_type,& + pbc + USE cp_dbcsr_api, ONLY: dbcsr_iterator_blocks_left,& + dbcsr_iterator_next_block,& + dbcsr_iterator_start,& + dbcsr_iterator_stop,& + dbcsr_iterator_type + USE kinds, ONLY: default_path_length,& + default_string_length,& + dp,& + sp + USE message_passing, ONLY: mp_para_env_type + USE pao_types, ONLY: pao_env_type,& + pao_model_type + USE particle_types, ONLY: particle_type + USE physcon, ONLY: angstrom + USE qs_environment_types, ONLY: get_qs_env,& + qs_environment_type + USE qs_kind_types, ONLY: get_qs_kind,& + qs_kind_type + USE torch_api, ONLY: & + torch_dict_create, torch_dict_get, torch_dict_insert, torch_dict_release, torch_dict_type, & + torch_model_eval, torch_model_freeze, torch_model_get_attr, torch_model_load + USE util, ONLY: sort +#include "./base/base_uses.f90" + + IMPLICIT NONE + + PRIVATE + + PUBLIC :: pao_model_load, pao_model_predict, pao_model_type + +CONTAINS + +! ************************************************************************************************** +!> \brief Loads a PAO-ML model. +!> \param pao ... +!> \param qs_env ... +!> \param ikind ... +!> \param pao_model_file ... +!> \param model ... +! ************************************************************************************************** + SUBROUTINE pao_model_load(pao, qs_env, ikind, pao_model_file, model) + TYPE(pao_env_type), INTENT(IN) :: pao + TYPE(qs_environment_type), INTENT(IN) :: qs_env + INTEGER, INTENT(IN) :: ikind + CHARACTER(LEN=default_path_length), INTENT(IN) :: pao_model_file + TYPE(pao_model_type), INTENT(OUT) :: model + + CHARACTER(len=*), PARAMETER :: routineN = 'pao_model_load' + + CHARACTER(LEN=default_string_length) :: kind_name + CHARACTER(LEN=default_string_length), & + ALLOCATABLE, DIMENSION(:) :: feature_kind_names + INTEGER :: handle, jkind, kkind, pao_basis_size, z + TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set + TYPE(gto_basis_set_type), POINTER :: basis_set + TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set + + CALL timeset(routineN, handle) + CALL get_qs_env(qs_env, qs_kind_set=qs_kind_set, atomic_kind_set=atomic_kind_set) + + IF (pao%iw > 0) WRITE (pao%iw, '(A)') " PAO| Loading PyTorch model from: "//TRIM(pao_model_file) + CALL torch_model_load(model%torch_model, pao_model_file) + + ! Read model attributes. + CALL torch_model_get_attr(model%torch_model, "pao_model_version", model%version) + CALL torch_model_get_attr(model%torch_model, "kind_name", model%kind_name) + CALL torch_model_get_attr(model%torch_model, "atomic_number", model%atomic_number) + CALL torch_model_get_attr(model%torch_model, "prim_basis_name", model%prim_basis_name) + CALL torch_model_get_attr(model%torch_model, "prim_basis_size", model%prim_basis_size) + CALL torch_model_get_attr(model%torch_model, "pao_basis_size", model%pao_basis_size) + CALL torch_model_get_attr(model%torch_model, "num_neighbors", model%num_neighbors) + CALL torch_model_get_attr(model%torch_model, "cutoff", model%cutoff) + CALL torch_model_get_attr(model%torch_model, "feature_kind_names", feature_kind_names) + + ! Freeze model after all attributes have been read. + CALL torch_model_freeze(model%torch_model) + + ! For each feature kind name lookup its corresponding atomic kind number. + ALLOCATE (model%feature_kinds(SIZE(feature_kind_names))) + model%feature_kinds(:) = -1 + DO jkind = 1, SIZE(feature_kind_names) + DO kkind = 1, SIZE(atomic_kind_set) + IF (TRIM(atomic_kind_set(kkind)%name) == TRIM(feature_kind_names(jkind))) THEN + model%feature_kinds(jkind) = kkind + END IF + END DO + IF (model%feature_kinds(jkind) < 0) THEN + IF (pao%iw > 0) & + WRITE (pao%iw, '(A)') " PAO| ML-model supports feature kind '"// & + TRIM(feature_kind_names(jkind))//"' that is not present in subsys." + END IF + END DO + + ! Check for missing kinds. + DO jkind = 1, SIZE(atomic_kind_set) + IF (ALL(model%feature_kinds /= atomic_kind_set(jkind)%kind_number)) THEN + IF (pao%iw > 0) & + WRITE (pao%iw, '(A)') " PAO| ML-Model lacks feature kind '"// & + TRIM(atomic_kind_set(jkind)%name)//"' that is present in subsys." + END IF + END DO + + ! Check compatibility + CALL get_qs_kind(qs_kind_set(ikind), basis_set=basis_set, pao_basis_size=pao_basis_size) + CALL get_atomic_kind(atomic_kind_set(ikind), name=kind_name, z=z) + IF (model%version /= 1) & + CPABORT("Model version not supported.") + IF (TRIM(model%kind_name) .NE. TRIM(kind_name)) & + CPABORT("Kind name does not match.") + IF (model%atomic_number /= z) & + CPABORT("Atomic number does not match.") + IF (TRIM(model%prim_basis_name) .NE. TRIM(basis_set%name)) & + CPABORT("Primary basis set name does not match.") + IF (model%prim_basis_size /= basis_set%nsgf) & + CPABORT("Primary basis set size does not match.") + IF (model%pao_basis_size /= pao_basis_size) & + CPABORT("PAO basis size does not match.") + + CALL timestop(handle) + + END SUBROUTINE pao_model_load + +! ************************************************************************************************** +!> \brief Fills pao%matrix_X based on machine learning predictions +!> \param pao ... +!> \param qs_env ... +! ************************************************************************************************** + SUBROUTINE pao_model_predict(pao, qs_env) + TYPE(pao_env_type), POINTER :: pao + TYPE(qs_environment_type), POINTER :: qs_env + + CHARACTER(len=*), PARAMETER :: routineN = 'pao_model_predict' + + INTEGER :: acol, arow, handle, iatom + REAL(dp), DIMENSION(:, :), POINTER :: block_X + TYPE(dbcsr_iterator_type) :: iter + + CALL timeset(routineN, handle) + +!$OMP PARALLEL DEFAULT(NONE) SHARED(pao,qs_env) PRIVATE(iter,arow,acol,iatom,block_X) + CALL dbcsr_iterator_start(iter, pao%matrix_X) + DO WHILE (dbcsr_iterator_blocks_left(iter)) + CALL dbcsr_iterator_next_block(iter, arow, acol, block_X) + IF (SIZE(block_X) == 0) CYCLE ! pao disabled for iatom + iatom = arow; CPASSERT(arow == acol) + CALL predict_single_atom(pao, qs_env, iatom, block_X) + END DO + CALL dbcsr_iterator_stop(iter) +!$OMP END PARALLEL + + CALL timestop(handle) + + END SUBROUTINE pao_model_predict + +! ************************************************************************************************** +!> \brief Predicts a single block_X. +!> \param pao ... +!> \param qs_env ... +!> \param iatom ... +!> \param block_X ... +! ************************************************************************************************** + SUBROUTINE predict_single_atom(pao, qs_env, iatom, block_X) + TYPE(pao_env_type), INTENT(IN), POINTER :: pao + TYPE(qs_environment_type), INTENT(IN), POINTER :: qs_env + INTEGER, INTENT(IN) :: iatom + REAL(dp), DIMENSION(:, :), INTENT(OUT) :: block_X + + INTEGER :: ikind, jatom, jkind, jneighbor, natoms + INTEGER, ALLOCATABLE, DIMENSION(:) :: neighbors_index + REAL(dp), DIMENSION(3) :: Ri, Rij, Rj + REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: neighbors_distance + REAL(sp), ALLOCATABLE, DIMENSION(:, :) :: neighbors_features, neighbors_relpos + REAL(sp), DIMENSION(:, :), POINTER :: predicted_xblock + TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set + TYPE(cell_type), POINTER :: cell + TYPE(mp_para_env_type), POINTER :: para_env + TYPE(pao_model_type), POINTER :: model + TYPE(particle_type), DIMENSION(:), POINTER :: particle_set + TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set + TYPE(torch_dict_type) :: model_inputs, model_outputs + + CALL get_qs_env(qs_env, & + para_env=para_env, & + cell=cell, & + particle_set=particle_set, & + atomic_kind_set=atomic_kind_set, & + qs_kind_set=qs_kind_set, & + natom=natoms) + + CALL get_atomic_kind(particle_set(iatom)%atomic_kind, kind_number=ikind) + model => pao%models(ikind) + CPASSERT(model%version > 0) + + ! Find neighbors. + ! TODO: this is a quadratic algorithm, use a neighbor-list instead + ALLOCATE (neighbors_distance(natoms), neighbors_index(natoms)) + Ri = particle_set(iatom)%r + DO jatom = 1, natoms + Rj = particle_set(jatom)%r + Rij = pbc(Ri, Rj, cell) + neighbors_distance(jatom) = DOT_PRODUCT(Rij, Rij) ! using squared distances for performance + END DO + CALL sort(neighbors_distance, natoms, neighbors_index) + CPASSERT(neighbors_index(1) == iatom) ! central atom should be closesd to itself + + ! Compute neighbors relative positions. + ALLOCATE (neighbors_relpos(3, model%num_neighbors)) + neighbors_relpos(:, :) = 0.0_sp + DO jneighbor = 1, MIN(model%num_neighbors, natoms - 1) + jatom = neighbors_index(jneighbor + 1) ! skipping central atom + Rj = particle_set(jatom)%r + Rij = pbc(Ri, Rj, cell) + neighbors_relpos(:, jneighbor) = REAL(angstrom*Rij, kind=sp) + END DO + + ! Compute neighbors features. + ALLOCATE (neighbors_features(SIZE(model%feature_kinds), model%num_neighbors)) + neighbors_features(:, :) = 0.0_sp + DO jneighbor = 1, MIN(model%num_neighbors, natoms - 1) + jatom = neighbors_index(jneighbor + 1) ! skipping central atom + jkind = particle_set(jatom)%atomic_kind%kind_number + WHERE (model%feature_kinds == jkind) neighbors_features(:, jneighbor) = 1.0_sp + END DO + + ! Inference. + CALL torch_dict_create(model_inputs) + CALL torch_dict_insert(model_inputs, "neighbors_relpos", neighbors_relpos) + CALL torch_dict_insert(model_inputs, "neighbors_features", neighbors_features) + CALL torch_dict_create(model_outputs) + CALL torch_model_eval(model%torch_model, model_inputs, model_outputs) + + ! Copy predicted XBlock. + NULLIFY (predicted_xblock) + CALL torch_dict_get(model_outputs, "xblock", predicted_xblock) + block_X = RESHAPE(predicted_xblock, (/SIZE(block_X), 1/)) + + ! Clean up. + CALL torch_dict_release(model_inputs) + CALL torch_dict_release(model_outputs) + DEALLOCATE (neighbors_distance, neighbors_index) + DEALLOCATE (predicted_xblock, neighbors_relpos, neighbors_features) + + END SUBROUTINE predict_single_atom + +END MODULE pao_model diff --git a/src/pao_types.F b/src/pao_types.F index 3f3e25ae80..ece5358eaf 100644 --- a/src/pao_types.F +++ b/src/pao_types.F @@ -18,6 +18,8 @@ MODULE pao_types default_string_length,& dp USE linesearch, ONLY: linesearch_type + USE torch_api, ONLY: torch_model_release,& + torch_model_type #include "./base/base_uses.f90" IMPLICIT NONE @@ -26,7 +28,7 @@ MODULE pao_types CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'pao_types' - PUBLIC :: pao_env_type, training_matrix_type, pao_finalize + PUBLIC :: pao_env_type, training_matrix_type, pao_model_type, pao_finalize TYPE filename_type CHARACTER(LEN=default_path_length) :: fn = "" @@ -50,6 +52,22 @@ MODULE pao_types REAL(dp), DIMENSION(:, :), ALLOCATABLE :: GP ! Gaussian Process END TYPE training_matrix_type +! ************************************************************************************************** +!> \brief PAO-ML model for a single atomic kind. +! ************************************************************************************************** + TYPE pao_model_type + TYPE(torch_model_type) :: torch_model + INTEGER :: version = -1 + CHARACTER(LEN=default_string_length) :: kind_name = "" + INTEGER :: atomic_number = -1 + CHARACTER(LEN=default_string_length) :: prim_basis_name = "" + INTEGER :: prim_basis_size = -1 + INTEGER :: pao_basis_size = -1 + INTEGER :: num_neighbors = -1 + REAL(dp) :: cutoff = 0.0_dp + INTEGER, DIMENSION(:), ALLOCATABLE :: feature_kinds + END TYPE pao_model_type + ! ************************************************************************************************** !> \brief The PAO environment type !> \var eps_pao parsed input parameter @@ -201,6 +219,9 @@ MODULE pao_types TYPE(training_matrix_type), ALLOCATABLE, & DIMENSION(:) :: ml_training_matrices + TYPE(pao_model_type), ALLOCATABLE, & + DIMENSION(:) :: models + TYPE(dbcsr_distribution_type) :: diag_distribution END TYPE @@ -215,7 +236,7 @@ SUBROUTINE pao_finalize(pao) CHARACTER(len=*), PARAMETER :: routineN = 'pao_finalize' - INTEGER :: handle + INTEGER :: handle, i CALL timeset(routineN, handle) @@ -231,6 +252,15 @@ SUBROUTINE pao_finalize(pao) IF (ALLOCATED(pao%ml_training_matrices)) & DEALLOCATE (pao%ml_training_matrices) + IF (ALLOCATED(pao%models)) THEN + DO i = 1, SIZE(pao%models) + IF (pao%models(i)%version > 0) THEN + CALL torch_model_release(pao%models(i)%torch_model) + END IF + END DO + DEALLOCATE (pao%models) + END IF + CALL dbcsr_distribution_release(pao%diag_distribution) !TODO: should finish printkey diff --git a/src/qs_kind_types.F b/src/qs_kind_types.F index 5d09e572ec..65273cd226 100644 --- a/src/qs_kind_types.F +++ b/src/qs_kind_types.F @@ -219,6 +219,7 @@ MODULE qs_kind_types TYPE(qs_atom_dispersion_type), POINTER :: dispersion => Null() REAL(KIND=dp), DIMENSION(:, :), POINTER :: reltmat => Null() INTEGER :: pao_basis_size = -1 + CHARACTER(LEN=default_path_length) :: pao_model_file = "" TYPE(pao_potential_type), DIMENSION(:), POINTER :: pao_potentials => Null() TYPE(pao_descriptor_type), DIMENSION(:), POINTER :: pao_descriptors => Null() END TYPE qs_kind_type @@ -428,6 +429,7 @@ END SUBROUTINE deallocate_qs_kind_set !> \param name ... !> \param element_symbol ... !> \param pao_basis_size ... +!> \param pao_model_file ... !> \param pao_potentials ... !> \param pao_descriptors ... !> \param nelec ... @@ -448,7 +450,7 @@ SUBROUTINE get_qs_kind(qs_kind, & 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) + pao_basis_size, pao_model_file, pao_potentials, pao_descriptors, nelec) TYPE(qs_kind_type) :: qs_kind TYPE(gto_basis_set_type), OPTIONAL, POINTER :: basis_set @@ -501,6 +503,8 @@ SUBROUTINE get_qs_kind(qs_kind, & INTENT(OUT), OPTIONAL :: name CHARACTER(LEN=2), INTENT(OUT), OPTIONAL :: element_symbol INTEGER, INTENT(OUT), OPTIONAL :: pao_basis_size + CHARACTER(LEN=default_path_length), INTENT(OUT), & + OPTIONAL :: pao_model_file TYPE(pao_potential_type), DIMENSION(:), OPTIONAL, & POINTER :: pao_potentials TYPE(pao_descriptor_type), DIMENSION(:), & @@ -822,6 +826,7 @@ SUBROUTINE get_qs_kind(qs_kind, & IF (PRESENT(lmax_dftb)) lmax_dftb = qs_kind%lmax_dftb IF (PRESENT(pao_basis_size)) pao_basis_size = qs_kind%pao_basis_size + IF (PRESENT(pao_model_file)) pao_model_file = qs_kind%pao_model_file IF (PRESENT(pao_potentials)) pao_potentials => qs_kind%pao_potentials IF (PRESENT(pao_descriptors)) pao_descriptors => qs_kind%pao_descriptors END SUBROUTINE get_qs_kind @@ -1675,9 +1680,15 @@ SUBROUTINE read_qs_kind(qs_kind, kind_section, para_env, force_env_section, no_f END IF END DO - ! parse PAO_BASIS_SIZE + ! parse PAO keywords CALL section_vals_val_get(kind_section, keyword_name="PAO_BASIS_SIZE", i_rep_section=k_rep, & i_val=qs_kind%pao_basis_size) + CALL section_vals_val_get(kind_section, keyword_name="PAO_MODEL_FILE", i_rep_section=k_rep, & + explicit=explicit) + IF (explicit) THEN + CALL section_vals_val_get(kind_section, keyword_name="PAO_MODEL_FILE", i_rep_section=k_rep, & + c_val=qs_kind%pao_model_file) + END IF ! parse PAO_POTENTIAL sections pao_pot_section => section_vals_get_subs_vals(kind_section, "PAO_POTENTIAL", i_rep_section=k_rep) diff --git a/src/torch_api.F b/src/torch_api.F index bfc86aef29..368b5c3a40 100644 --- a/src/torch_api.F +++ b/src/torch_api.F @@ -17,7 +17,7 @@ MODULE torch_api C_PTR, & C_INT64_T - USE kinds, ONLY: sp, int_8, dp + USE kinds, ONLY: sp, int_8, dp, default_string_length #include "./base/base_uses.f90" @@ -52,10 +52,18 @@ MODULE torch_api #:endfor END INTERFACE torch_dict_get + INTERFACE torch_model_get_attr + MODULE PROCEDURE torch_model_get_attr_string + MODULE PROCEDURE torch_model_get_attr_double + MODULE PROCEDURE torch_model_get_attr_int64 + MODULE PROCEDURE torch_model_get_attr_int32 + MODULE PROCEDURE torch_model_get_attr_strlist + END INTERFACE torch_model_get_attr + PUBLIC :: torch_dict_type, torch_dict_create, torch_dict_release PUBLIC :: torch_dict_insert, torch_dict_get PUBLIC :: torch_model_type, torch_model_load, torch_model_eval, torch_model_release - PUBLIC :: torch_model_read_metadata + PUBLIC :: torch_model_get_attr, torch_model_read_metadata PUBLIC :: torch_cuda_is_available, torch_allow_tf32, torch_model_freeze CONTAINS @@ -419,4 +427,114 @@ END SUBROUTINE torch_c_model_freeze #endif END SUBROUTINE torch_model_freeze + #:set typenames = ['int64', 'double', 'string'] + #:set types_f = ['INTEGER(kind=int_8)', 'REAL(dp)', 'CHARACTER(LEN=default_string_length)'] + #:set types_c = ['INTEGER(kind=C_INT64_T)', 'REAL(kind=C_DOUBLE)', 'CHARACTER(kind=C_CHAR), DIMENSION(*)'] + + #:for typename, type_f, type_c in zip(typenames, types_f, types_c) +! ************************************************************************************************** +!> \brief Retrieves an attribute from a Torch model. Must be called before torch_model_freeze. +!> \author Ole Schuett +! ************************************************************************************************** + SUBROUTINE torch_model_get_attr_${typename}$ (model, key, dest) + TYPE(torch_model_type), INTENT(IN) :: model + CHARACTER(len=*), INTENT(IN) :: key + ${type_f}$, INTENT(OUT) :: dest + +#if defined(__LIBTORCH) + + INTERFACE + SUBROUTINE torch_c_model_get_attr_${typename}$ (model, key, dest) & + BIND(C, name="torch_c_model_get_attr_${typename}$") + IMPORT :: C_PTR, C_CHAR, C_INT64_T, C_DOUBLE + TYPE(C_PTR), VALUE :: model + CHARACTER(kind=C_CHAR), DIMENSION(*) :: key + ${type_c}$ :: dest + END SUBROUTINE torch_c_model_get_attr_${typename}$ + END INTERFACE + + CALL torch_c_model_get_attr_${typename}$ (model=model%c_ptr, & + key=TRIM(key)//C_NULL_CHAR, & + dest=dest) +#else + CPABORT("CP2K compiled without the Torch library.") + MARK_USED(model) + MARK_USED(key) + MARK_USED(dest) +#endif + END SUBROUTINE torch_model_get_attr_${typename}$ + #:endfor + +! ************************************************************************************************** +!> \brief Retrieves an attribute from a Torch model. Must be called before torch_model_freeze. +!> \author Ole Schuett +! ************************************************************************************************** + SUBROUTINE torch_model_get_attr_int32(model, key, dest) + TYPE(torch_model_type), INTENT(IN) :: model + CHARACTER(len=*), INTENT(IN) :: key + INTEGER, INTENT(OUT) :: dest + + INTEGER(kind=int_8) :: temp + CALL torch_model_get_attr_int64(model, key, temp) + CPASSERT(ABS(temp) < HUGE(dest)) + dest = INT(temp) + END SUBROUTINE torch_model_get_attr_int32 + +! ************************************************************************************************** +!> \brief Retrieves a list attribute from a Torch model. Must be called before torch_model_freeze. +!> \author Ole Schuett +! ************************************************************************************************** + SUBROUTINE torch_model_get_attr_strlist(model, key, dest) + TYPE(torch_model_type), INTENT(IN) :: model + CHARACTER(len=*), INTENT(IN) :: key + CHARACTER(LEN=default_string_length), & + ALLOCATABLE, DIMENSION(:) :: dest + +#if defined(__LIBTORCH) + + INTEGER :: num_items, i + + INTERFACE + SUBROUTINE torch_c_model_get_attr_list_size(model, key, size) & + BIND(C, name="torch_c_model_get_attr_list_size") + IMPORT :: C_PTR, C_CHAR, C_INT + TYPE(C_PTR), VALUE :: model + CHARACTER(kind=C_CHAR), DIMENSION(*) :: key + INTEGER(kind=C_INT) :: size + END SUBROUTINE torch_c_model_get_attr_list_size + END INTERFACE + + INTERFACE + SUBROUTINE torch_c_model_get_attr_strlist(model, key, index, dest) & + BIND(C, name="torch_c_model_get_attr_strlist") + IMPORT :: C_PTR, C_CHAR, C_INT + TYPE(C_PTR), VALUE :: model + CHARACTER(kind=C_CHAR), DIMENSION(*) :: key + INTEGER(kind=C_INT), VALUE :: index + CHARACTER(kind=C_CHAR), DIMENSION(*) :: dest + END SUBROUTINE torch_c_model_get_attr_strlist + END INTERFACE + + CALL torch_c_model_get_attr_list_size(model=model%c_ptr, & + key=TRIM(key)//C_NULL_CHAR, & + size=num_items) + ALLOCATE (dest(num_items)) + dest(:) = "" + + DO i = 1, num_items + CALL torch_c_model_get_attr_strlist(model=model%c_ptr, & + key=TRIM(key)//C_NULL_CHAR, & + index=i - 1, & + dest=dest(i)) + + END DO +#else + CPABORT("CP2K compiled without the Torch library.") + MARK_USED(model) + MARK_USED(key) + MARK_USED(dest) +#endif + + END SUBROUTINE torch_model_get_attr_strlist + END MODULE torch_api diff --git a/src/torch_c_api.cpp b/src/torch_c_api.cpp index 5655372398..888ad000b5 100644 --- a/src/torch_c_api.cpp +++ b/src/torch_c_api.cpp @@ -147,12 +147,10 @@ void torch_c_dict_release(torch_c_dict_t *dict) { delete (dict); } * \author Ole Schuett ******************************************************************************/ void torch_c_model_load(torch_c_model_t **model_out, const char *filename) { - + assert(*model_out == NULL); torch::jit::Module *model = new torch::jit::Module(); *model = torch::jit::load(filename, get_device()); - model->eval(); - - assert(*model_out == NULL); + model->eval(); // Set to evaluation mode to disable gradients, drop-out, etc. *model_out = model; } @@ -165,7 +163,6 @@ void torch_c_model_eval(torch_c_model_t *model, const torch_c_dict_t *inputs, torch_c_dict_t *outputs) { auto untyped_output = model->forward({*inputs}).toGenericDict(); - outputs->clear(); for (const auto &entry : untyped_output) { outputs->insert(entry.key().toStringView(), entry.value().toTensor()); @@ -223,6 +220,61 @@ void torch_c_model_freeze(torch_c_model_t *model) { *model = torch::jit::freeze(*model); } +/******************************************************************************* + * \brief Retrieves an int64 attribute. Must be called before model freeze. + * \author Ole Schuett + ******************************************************************************/ +void torch_c_model_get_attr_int64(const torch_c_model_t *model, const char *key, + int64_t *dest) { + *dest = model->attr(key).toInt(); +} + +/******************************************************************************* + * \brief Retrieves a double attribute. Must be called before model freeze. + * \author Ole Schuett + ******************************************************************************/ +void torch_c_model_get_attr_double(const torch_c_model_t *model, + const char *key, double *dest) { + *dest = model->attr(key).toDouble(); +} + +/******************************************************************************* + * \brief Retrieves a string attribute. Must be called before model freeze. + * \author Ole Schuett + ******************************************************************************/ +void torch_c_model_get_attr_string(const torch_c_model_t *model, + const char *key, char *dest) { + const std::string &str = model->attr(key).toStringRef(); + assert(str.size() < 80); // default_string_length + for (int i = 0; i < str.size(); i++) { + dest[i] = str[i]; + } +} + +/******************************************************************************* + * \brief Retrieves a list attribute's size. Must be called before model freeze. + * \author Ole Schuett + ******************************************************************************/ +void torch_c_model_get_attr_list_size(const torch_c_model_t *model, + const char *key, int *size) { + *size = model->attr(key).toList().size(); +} + +/******************************************************************************* + * \brief Retrieves a single item from a string list attribute. + * \author Ole Schuett + ******************************************************************************/ +void torch_c_model_get_attr_strlist(const torch_c_model_t *model, + const char *key, const int index, + char *dest) { + const auto list = model->attr(key).toList(); + const std::string &str = list[index].toStringRef(); + assert(str.size() < 80); // default_string_length + for (int i = 0; i < str.size(); i++) { + dest[i] = str[i]; + } +} + #ifdef __cplusplus } #endif diff --git a/tests/QS/regtest-pao-5/2H2O_equivar_ML.inp b/tests/QS/regtest-pao-5/2H2O_equivar_ML.inp new file mode 100644 index 0000000000..659dbf105a --- /dev/null +++ b/tests/QS/regtest-pao-5/2H2O_equivar_ML.inp @@ -0,0 +1,67 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT 2H2O_equivar_ML + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + METHOD Quickstep + &DFT + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME GTH_POTENTIALS + &LS_SCF + EPS_FILTER 1.0E-8 + EPS_SCF 1.0E-6 + EXTRAPOLATION_ORDER 1 + MAX_SCF 25 + PURIFICATION_METHOD TRS4 + REPORT_ALL_SPARSITIES OFF + S_PRECONDITIONER NONE + &PAO + MAX_PAO 0 + PARAMETERIZATION EQUIVARIANT + &END PAO + &END LS_SCF + &MGRID + CUTOFF 100 + REL_CUTOFF 40 + &END MGRID + &QS + LS_SCF + &END QS + &XC + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 8.0 8.0 8.0 + &END CELL + ! 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