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Inference of Allegro implemented into Fist (#2722)

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gabriele16 2023-04-13 16:02:47 +02:00 • committed by GitHub
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19 changed files with 1029 additions and 132 deletions
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BIN
data/Allegro/si-deployed.pth Normal file
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Binary file not shown.

1
src/CMakeLists.txt
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@ -295,6 +295,7 @@ list(
manybody_eam.F
manybody_gal21.F
manybody_gal.F
manybody_allegro.F
manybody_nequip.F
manybody_potential.F
manybody_quip.F

22
src/common/bibliography.F
View file

@ -90,7 +90,7 @@ MODULE bibliography
Behler2007, Behler2011, Schran2020a, Schran2020b, &
Rycroft2009, Thomas2015, Brehm2018, Brehm2020, Shigeta2001, Heinecke2016, &
Brehm2021, Bussy2021a, Bussy2021b, Ditler2021, Ditler2022, Mattiat2019, Mattiat2022, &
Belleflamme2023, Knizia2013
Belleflamme2023, Knizia2013, Musaelian2023
CONTAINS
@ -224,7 +224,7 @@ CONTAINS
"SO Nature Communications", &
"PY 2022", &
"VL 13", &
"IS 1", &
"AR 2453", &
"ER"), &
DOI="10.1038/s41467-022-29939-5")
@ -4822,6 +4822,24 @@ CONTAINS
"ER"), &
DOI="10.1021/ct400687b")
CALL add_reference(key=Musaelian2023, ISI_record=s2a( &
"PT J", &
" Musaelian, A", &
" Batzner, S", &
" Johansson, A", &
" Sun, L", &
" Owen, CJ", &
" Kornbluth, M", &
" Kozinsky, B", &
"TI Learning local equivariant representations for large-scale", &
" atomistic dynamice", &
"SO Nature Communications", &
"PY 2023", &
"VL 14", &
"AR 579", &
"ER"), &
DOI="10.1038/s41467-023-36329-y")
END SUBROUTINE add_all_references
END MODULE bibliography

6
src/fist_neighbor_list_control.F
View file

@ -39,7 +39,8 @@ MODULE fist_neighbor_list_control
section_vals_val_get
USE kinds, ONLY: dp
USE message_passing, ONLY: mp_para_env_type
USE pair_potential_types, ONLY: gal21_type,&
USE pair_potential_types, ONLY: allegro_type,&
gal21_type,&
gal_type,&
nequip_type,&
pair_potential_pp_type,&
@ -231,6 +232,9 @@ CONTAINS
IF (ANY(potparm%pot(ikind, jkind)%pot%type == nequip_type)) THEN
full_nl(ikind, jkind) = .TRUE.
END IF
IF (ANY(potparm%pot(ikind, jkind)%pot%type == allegro_type)) THEN
full_nl(ikind, jkind) = .TRUE.
END IF
full_nl(jkind, ikind) = full_nl(ikind, jkind)
END DO
END DO

31
src/fist_nonbond_env_types.F
View file

@ -36,7 +36,7 @@ MODULE fist_nonbond_env_types
PUBLIC :: fist_nonbond_env_type, fist_nonbond_env_set, &
fist_nonbond_env_get, fist_nonbond_env_create, &
fist_nonbond_env_release, pos_type, eam_type, &
quip_data_type, nequip_data_type
quip_data_type, nequip_data_type, allegro_data_type
! **************************************************************************************************
TYPE pos_type
@ -60,6 +60,13 @@ MODULE fist_nonbond_env_types
TYPE(torch_model_type) :: model
END TYPE
TYPE allegro_data_type
INTEGER, POINTER :: use_indices(:)
REAL(KIND=dp), POINTER :: force(:, :)
REAL(KIND=dp) :: virial(3, 3)
TYPE(torch_model_type) :: model
END TYPE
! **************************************************************************************************
TYPE fist_nonbond_env_type
INTEGER :: natom_types
@ -80,6 +87,7 @@ MODULE fist_nonbond_env_types
TYPE(eam_type), DIMENSION(:), POINTER :: eam_data
TYPE(quip_data_type), POINTER :: quip_data
TYPE(nequip_data_type), POINTER :: nequip_data
TYPE(allegro_data_type), POINTER :: allegro_data
END TYPE fist_nonbond_env_type
CONTAINS
@ -111,6 +119,7 @@ CONTAINS
!> \param eam_data ...
!> \param quip_data ...
!> \param nequip_data ...
!> \param allegro_data ...
!> \param charges ...
!> \par History
!> 12.2002 created [fawzi]
@ -121,7 +130,7 @@ CONTAINS
shift_cutoff, r_last_update, r_last_update_pbc, rshell_last_update_pbc, &
rcore_last_update_pbc, cell_last_update, num_update, last_update, &
counter, natom_types, long_range_correction, ij_kind_full_fac, eam_data, &
quip_data, nequip_data, charges)
quip_data, nequip_data, allegro_data, charges)
TYPE(fist_nonbond_env_type), INTENT(IN) :: fist_nonbond_env
TYPE(pair_potential_pp_type), OPTIONAL, POINTER :: potparm14, potparm
@ -140,6 +149,7 @@ CONTAINS
TYPE(eam_type), DIMENSION(:), OPTIONAL, POINTER :: eam_data
TYPE(quip_data_type), OPTIONAL, POINTER :: quip_data
TYPE(nequip_data_type), OPTIONAL, POINTER :: nequip_data
TYPE(allegro_data_type), OPTIONAL, POINTER :: allegro_data
REAL(KIND=dp), DIMENSION(:), OPTIONAL, POINTER :: charges
IF (PRESENT(charges)) charges => fist_nonbond_env%charges
@ -147,6 +157,7 @@ CONTAINS
IF (PRESENT(eam_data)) eam_data => fist_nonbond_env%eam_data
IF (PRESENT(quip_data)) quip_data => fist_nonbond_env%quip_data
IF (PRESENT(nequip_data)) nequip_data => fist_nonbond_env%nequip_data
IF (PRESENT(allegro_data)) allegro_data => fist_nonbond_env%allegro_data
IF (PRESENT(potparm)) potparm => fist_nonbond_env%potparm
IF (PRESENT(rlist_cut)) rlist_cut => fist_nonbond_env%rlist_cut
IF (PRESENT(rlist_lowsq)) rlist_lowsq => fist_nonbond_env%rlist_lowsq
@ -202,6 +213,7 @@ CONTAINS
!> \param eam_data ...
!> \param quip_data ...
!> \param nequip_data ...
!> \param allegro_data ...
!> \param charges ...
!> \par History
!> 12.2002 created [fawzi]
@ -212,7 +224,7 @@ CONTAINS
shift_cutoff, r_last_update, r_last_update_pbc, rshell_last_update_pbc, &
rcore_last_update_pbc, cell_last_update, num_update, last_update, &
counter, natom_types, long_range_correction, eam_data, quip_data, &
nequip_data, charges)
nequip_data, allegro_data, charges)
TYPE(fist_nonbond_env_type), INTENT(INOUT) :: fist_nonbond_env
TYPE(pair_potential_pp_type), OPTIONAL, POINTER :: potparm14, potparm
@ -230,12 +242,14 @@ CONTAINS
TYPE(eam_type), DIMENSION(:), OPTIONAL, POINTER :: eam_data
TYPE(quip_data_type), OPTIONAL, POINTER :: quip_data
TYPE(nequip_data_type), OPTIONAL, POINTER :: nequip_data
TYPE(allegro_data_type), OPTIONAL, POINTER :: allegro_data
REAL(KIND=dp), DIMENSION(:), OPTIONAL, POINTER :: charges
IF (PRESENT(potparm14)) fist_nonbond_env%potparm14 => potparm14
IF (PRESENT(eam_data)) fist_nonbond_env%eam_data => eam_data
IF (PRESENT(quip_data)) fist_nonbond_env%quip_data => quip_data
IF (PRESENT(nequip_data)) fist_nonbond_env%nequip_data => nequip_data
IF (PRESENT(allegro_data)) fist_nonbond_env%allegro_data => allegro_data
IF (PRESENT(potparm)) fist_nonbond_env%potparm => potparm
IF (PRESENT(rlist_cut)) fist_nonbond_env%rlist_cut => rlist_cut
IF (PRESENT(charges)) fist_nonbond_env%charges => charges
@ -306,6 +320,7 @@ CONTAINS
NULLIFY (fist_nonbond_env%eam_data)
NULLIFY (fist_nonbond_env%quip_data)
NULLIFY (fist_nonbond_env%nequip_data)
NULLIFY (fist_nonbond_env%allegro_data)
NULLIFY (fist_nonbond_env%charges)
CALL init_fist_nonbond_env(fist_nonbond_env, atomic_kind_set, potparm14, &
potparm, do_nonbonded, verlet_skin, ewald_rcut, ei_scale14, vdw_scale14, &
@ -499,6 +514,16 @@ CONTAINS
CALL torch_model_release(fist_nonbond_env%nequip_data%model)
DEALLOCATE (fist_nonbond_env%nequip_data)
END IF
IF (ASSOCIATED(fist_nonbond_env%allegro_data)) THEN
IF (ASSOCIATED(fist_nonbond_env%allegro_data%force)) THEN
DEALLOCATE (fist_nonbond_env%allegro_data%force)
END IF
IF (ASSOCIATED(fist_nonbond_env%allegro_data%use_indices)) THEN
DEALLOCATE (fist_nonbond_env%allegro_data%use_indices)
END IF
CALL torch_model_release(fist_nonbond_env%allegro_data%model)
DEALLOCATE (fist_nonbond_env%allegro_data)
END IF
IF (ASSOCIATED(fist_nonbond_env%rshell_last_update_pbc)) THEN
DEALLOCATE (fist_nonbond_env%rshell_last_update_pbc)
END IF

8
src/fist_nonbond_force.F
View file

@ -38,8 +38,8 @@ MODULE fist_nonbond_force
USE message_passing, ONLY: mp_comm_type
USE pair_potential_coulomb, ONLY: potential_coulomb
USE pair_potential_types, ONLY: &
gal21_type, gal_type, nequip_type, nosh_nosh, nosh_sh, pair_potential_pp_type, &
pair_potential_single_type, sh_sh, siepmann_type, tersoff_type
allegro_type, gal21_type, gal_type, nequip_type, nosh_nosh, nosh_sh, &
pair_potential_pp_type, pair_potential_single_type, sh_sh, siepmann_type, tersoff_type
USE particle_types, ONLY: particle_type
USE shell_potential_types, ONLY: get_shell,&
shell_kind_type
@ -229,7 +229,7 @@ CONTAINS
fac_vdw = fac_kind
full_nl = ANY(pot%type == tersoff_type) .OR. ANY(pot%type == siepmann_type) &
.OR. ANY(pot%type == gal_type) .OR. ANY(pot%type == gal21_type) &
.OR. ANY(pot%type == nequip_type)
.OR. ANY(pot%type == nequip_type) .OR. ANY(pot%type == allegro_type)
IF ((.NOT. full_nl) .AND. (atom_a == atom_b)) THEN
fac_ei = 0.5_dp*fac_ei
fac_vdw = 0.5_dp*fac_vdw
@ -728,7 +728,7 @@ CONTAINS
fac_ei = ij_kind_full_fac(kind_a, kind_b)
full_nl = ANY(pot%type == tersoff_type) .OR. ANY(pot%type == siepmann_type) &
.OR. ANY(pot%type == gal_type) .OR. ANY(pot%type == gal21_type) &
.OR. ANY(pot%type == nequip_type)
.OR. ANY(pot%type == nequip_type) .OR. ANY(pot%type == allegro_type)
IF ((.NOT. full_nl) .AND. (atom_a == atom_b)) THEN
fac_ei = fac_ei*0.5_dp
END IF

5
src/force_fields_all.F
View file

@ -64,7 +64,7 @@ MODULE force_fields_all
spline_nonbond_control
USE pair_potential_coulomb, ONLY: potential_coulomb
USE pair_potential_types, ONLY: &
ea_type, lj_charmm_type, lj_type, nequip_type, nn_type, nosh_nosh, nosh_sh, &
allegro_type, ea_type, lj_charmm_type, lj_type, nequip_type, nn_type, nosh_nosh, nosh_sh, &
pair_potential_lj_create, pair_potential_pp_create, pair_potential_pp_type, &
pair_potential_single_add, pair_potential_single_clean, pair_potential_single_copy, &
pair_potential_single_type, quip_type, sh_sh, siepmann_type, tersoff_type
@ -2040,7 +2040,8 @@ CONTAINS
IF (atmname == inp_info%nonbonded%pot(j)%pot%at1 .OR. &
atmname == inp_info%nonbonded%pot(j)%pot%at2) THEN
SELECT CASE (inp_info%nonbonded%pot(j)%pot%type(1))
CASE (ea_type, tersoff_type, siepmann_type, quip_type, nequip_type)
CASE (ea_type, tersoff_type, siepmann_type, quip_type, nequip_type, &
allegro_type)
! Charge is zero for EAM, TERSOFF and SIEPMANN type potential
! Do nothing..
CASE DEFAULT

110
src/force_fields_input.F
View file

@ -65,11 +65,12 @@ MODULE force_fields_input
USE memory_utilities, ONLY: reallocate
USE message_passing, ONLY: mp_para_env_type
USE pair_potential_types, ONLY: &
b4_type, bm_type, do_potential_single_allocation, ea_type, eam_pot_type, ft_pot_type, &
ft_type, ftd_type, gal21_type, gal_type, gp_type, gw_type, ip_type, ipbv_pot_type, &
lj_charmm_type, nequip_pot_type, nequip_type, no_potential_single_allocation, &
pair_potential_p_type, pair_potential_reallocate, potential_single_allocation, quip_type, &
siepmann_type, tab_pot_type, tab_type, tersoff_type, wl_type
allegro_pot_type, allegro_type, b4_type, bm_type, do_potential_single_allocation, ea_type, &
eam_pot_type, ft_pot_type, ft_type, ftd_type, gal21_type, gal_type, gp_type, gw_type, &
ip_type, ipbv_pot_type, lj_charmm_type, nequip_pot_type, nequip_type, &
no_potential_single_allocation, pair_potential_p_type, pair_potential_reallocate, &
potential_single_allocation, quip_type, siepmann_type, tab_pot_type, tab_type, &
tersoff_type, wl_type
USE shell_potential_types, ONLY: shell_p_create,&
shell_p_type
USE string_utilities, ONLY: uppercase
@ -105,9 +106,9 @@ CONTAINS
CHARACTER(LEN=default_string_length), &
DIMENSION(:), POINTER :: atm_names
INTEGER :: nb4, nbends, nbm, nbmhft, nbmhftd, nbonds, nchg, neam, ngal, ngal21, ngd, ngp, &
nimpr, nipbv, nlj, nnequip, nopbend, nquip, nshell, nsiepmann, ntab, ntersoff, ntors, &
ntot, nubs, nwl
INTEGER :: nallegro, nb4, nbends, nbm, nbmhft, nbmhftd, nbonds, nchg, neam, ngal, ngal21, &
ngd, ngp, nimpr, nipbv, nlj, nnequip, nopbend, nquip, nshell, nsiepmann, ntab, ntersoff, &
ntors, ntot, nubs, nwl
LOGICAL :: explicit, unique_spline
REAL(KIND=dp) :: min_eps_spline_allowed
TYPE(input_info_type), POINTER :: inp_info
@ -296,10 +297,22 @@ CONTAINS
CALL read_nequip_section(inp_info%nonbonded, tmp_section2, ntot)
END IF
tmp_section2 => section_vals_get_subs_vals(tmp_section, "allegro")
CALL section_vals_get(tmp_section2, explicit=explicit, n_repetition=nallegro)
ntot = nlj + nwl + neam + ngd + nipbv + nbmhft + nbmhftd + nb4 + nbm + ngp + ntersoff + ngal + ngal21 + nsiepmann + &
nquip + nnequip
IF (explicit) THEN
! avoid repeating the allegro section for each pair
CALL section_vals_val_get(tmp_section2, "ATOMS", c_vals=atm_names)
nallegro = nallegro - 1 + SIZE(atm_names) + (SIZE(atm_names)*SIZE(atm_names) - SIZE(atm_names))/2
CALL pair_potential_reallocate(inp_info%nonbonded, 1, ntot + nallegro, allegro=.TRUE.)
CALL read_allegro_section(inp_info%nonbonded, tmp_section2, ntot)
END IF
tmp_section2 => section_vals_get_subs_vals(tmp_section, "TABPOT")
CALL section_vals_get(tmp_section2, explicit=explicit, n_repetition=ntab)
ntot = nlj + nwl + neam + ngd + nipbv + nbmhft + nbmhftd + nb4 + nbm + ngp + ntersoff + ngal + ngal21 + nsiepmann + &
nquip + nnequip
nquip + nnequip + nallegro
IF (explicit) THEN
CALL pair_potential_reallocate(inp_info%nonbonded, 1, ntot + ntab, tab=.TRUE.)
CALL read_tabpot_section(inp_info%nonbonded, tmp_section2, ntot, para_env, mm_section)
@ -737,6 +750,54 @@ CONTAINS
END SUBROUTINE read_nequip_section
! **************************************************************************************************
!> \brief Reads the ALLEGRO section
!> \param nonbonded ...
!> \param section ...
!> \param start ...
!> \author teo
! **************************************************************************************************
SUBROUTINE read_allegro_section(nonbonded, section, start)
TYPE(pair_potential_p_type), POINTER :: nonbonded
TYPE(section_vals_type), POINTER :: section
INTEGER, INTENT(IN) :: start
CHARACTER(LEN=default_string_length) :: allegro_file_name, unit_cell, &
unit_coords, unit_energy, unit_forces
CHARACTER(LEN=default_string_length), &
DIMENSION(:), POINTER :: atm_names
INTEGER :: isec, jsec, n_items
n_items = 1
isec = 1
n_items = isec*n_items
CALL section_vals_val_get(section, "ATOMS", c_vals=atm_names)
CALL section_vals_val_get(section, "PARM_FILE_NAME", c_val=allegro_file_name)
CALL section_vals_val_get(section, "UNIT_COORDS", c_val=unit_coords)
CALL section_vals_val_get(section, "UNIT_ENERGY", c_val=unit_energy)
CALL section_vals_val_get(section, "UNIT_FORCES", c_val=unit_forces)
CALL section_vals_val_get(section, "UNIT_CELL", c_val=unit_cell)
DO isec = 1, SIZE(atm_names)
DO jsec = isec, SIZE(atm_names)
nonbonded%pot(start + n_items)%pot%type = allegro_type
nonbonded%pot(start + n_items)%pot%at1 = atm_names(isec)
nonbonded%pot(start + n_items)%pot%at2 = atm_names(jsec)
CALL uppercase(nonbonded%pot(start + n_items)%pot%at1)
CALL uppercase(nonbonded%pot(start + n_items)%pot%at2)
nonbonded%pot(start + n_items)%pot%set(1)%allegro%allegro_file_name = discover_file(allegro_file_name)
nonbonded%pot(start + n_items)%pot%set(1)%allegro%unit_coords = unit_coords
nonbonded%pot(start + n_items)%pot%set(1)%allegro%unit_forces = unit_forces
nonbonded%pot(start + n_items)%pot%set(1)%allegro%unit_energy = unit_energy
nonbonded%pot(start + n_items)%pot%set(1)%allegro%unit_cell = unit_cell
CALL read_allegro_data(nonbonded%pot(start + n_items)%pot%set(1)%allegro)
nonbonded%pot(start + n_items)%pot%rcutsq = nonbonded%pot(start + n_items)%pot%set(1)%allegro%rcutsq
n_items = n_items + 1
END DO
END DO
END SUBROUTINE read_allegro_section
! **************************************************************************************************
!> \brief Reads the LJ section
!> \param nonbonded ...
@ -2338,6 +2399,37 @@ CONTAINS
CALL timestop(handle)
END SUBROUTINE read_nequip_data
! **************************************************************************************************
!> \brief reads ALLEGRO potential from .pth file
!> \param allegro ...
! **************************************************************************************************
SUBROUTINE read_allegro_data(allegro)
TYPE(allegro_pot_type), POINTER :: allegro
CHARACTER(len=*), PARAMETER :: routineN = 'read_allegro_data'
CHARACTER(LEN=default_path_length) :: cutoff_str
INTEGER :: handle
CALL timeset(routineN, handle)
allegro%allegro_version = torch_model_read_metadata(allegro%allegro_file_name, "nequip_version")
cutoff_str = torch_model_read_metadata(allegro%allegro_file_name, "r_max")
READ (cutoff_str, *) allegro%rcutsq
allegro%rcutsq = cp_unit_to_cp2k(allegro%rcutsq, allegro%unit_coords)
allegro%rcutsq = allegro%rcutsq*allegro%rcutsq
allegro%unit_coords_val = 1.0_dp
allegro%unit_coords_val = cp_unit_to_cp2k(allegro%unit_coords_val, allegro%unit_coords)
allegro%unit_forces_val = 1.0_dp
allegro%unit_forces_val = cp_unit_to_cp2k(allegro%unit_forces_val, allegro%unit_forces)
allegro%unit_energy_val = 1.0_dp
allegro%unit_energy_val = cp_unit_to_cp2k(allegro%unit_energy_val, allegro%unit_energy)
allegro%unit_cell_val = 1.0_dp
allegro%unit_cell_val = cp_unit_to_cp2k(allegro%unit_cell_val, allegro%unit_cell)
CALL timestop(handle)
END SUBROUTINE read_allegro_data
! **************************************************************************************************
!> \brief reads TABPOT potential from file
!> \param tab ...

72
src/input_cp2k_mm.F
View file

@ -16,7 +16,7 @@
MODULE input_cp2k_mm
USE bibliography, ONLY: &
Batzner2022, Clabaut2020, Clabaut2021, Devynck2012, Dick1958, Foiles1986, Mitchell1993, &
QUIP_ref, Siepmann1995, Tersoff1988, Tosi1964a, Tosi1964b, Yamada2000
Musaelian2023, QUIP_ref, Siepmann1995, Tersoff1988, Tosi1964a, Tosi1964b, Yamada2000
USE cp_output_handling, ONLY: cp_print_key_section_create,&
debug_print_level,&
high_print_level,&
@ -1174,6 +1174,10 @@ CONTAINS
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
CALL create_ALLEGRO_section(subsection)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
CALL create_Goodwin_section(subsection)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
@ -1467,9 +1471,8 @@ CONTAINS
CPASSERT(.NOT. ASSOCIATED(section))
CALL section_create(section, __LOCATION__, name="NEQUIP", &
description="This section specifies the input parameters for NEQUIP potential type. "// &
"neural network potentials "// &
"to achieve correlated-wavefunction-like accuracy. "// &
description="This section specifies the input parameters for NEQUIP potential type "// &
"based on equivariant neural networks with message passing. "// &
"Requires linking with libtorch library from <a href=""https://pytorch.org/cppdocs/installing.html"" "// &
"target=""_blank"">https://pytorch.org/cppdocs/installing.html</a> .", &
citations=(/Batzner2022/), n_keywords=1, n_subsections=0, repeats=.FALSE.)
@ -1517,6 +1520,67 @@ CONTAINS
END SUBROUTINE create_NEQUIP_section
! **************************************************************************************************
!> \brief This section specifies the input parameters for ALLEGRO potential type
!> \param section the section to create
!> \author teo
! **************************************************************************************************
SUBROUTINE create_ALLEGRO_section(section)
TYPE(section_type), POINTER :: section
TYPE(keyword_type), POINTER :: keyword
CPASSERT(.NOT. ASSOCIATED(section))
CALL section_create(section, __LOCATION__, name="ALLEGRO", &
description="This section specifies the input parameters for ALLEGRO potential type "// &
"based on equivariant neural network potentials. "// &
"Requires linking with libtorch library from <a href=""https://pytorch.org/cppdocs/installing.html"" "// &
"target=""_blank"">https://pytorch.org/cppdocs/installing.html</a> .", &
citations=(/Musaelian2023/), n_keywords=1, n_subsections=0, repeats=.FALSE.)
NULLIFY (keyword)
CALL keyword_create(keyword, __LOCATION__, name="ATOMS", &
description="Defines the atomic kinds involved in the ALLEGRO potential. "// &
"Provide a list of each element.", &
usage="ATOMS {KIND 1} {KIND 2} .. {KIND N}", type_of_var=char_t, &
n_var=-1)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="PARM_FILE_NAME", &
variants=(/"PARMFILE"/), &
description="Specifies the filename that contains the ALLEGRO model.", &
usage="PARM_FILE_NAME {FILENAME}", default_lc_val="model.pth")
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="UNIT_COORDS", &
description="Units of coordinates in the ALLEGRO model.pth file.", &
usage="UNIT angstrom", default_c_val="angstrom")
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="UNIT_ENERGY", &
description="Units of energy in the ALLEGRO model.pth file.", &
usage="UNIT hartree", default_c_val="hartree")
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="UNIT_FORCES", &
description="Units of the forces in the ALLEGRO model.pth file.", &
usage="UNIT hartree/bohr", default_c_val="hartree/bohr")
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="UNIT_CELL", &
description="Units of the cell vectors in the ALLEGRO model.pth file.", &
usage="UNIT angstrom", default_c_val="angstrom")
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
END SUBROUTINE create_ALLEGRO_section
! **************************************************************************************************
!> \brief This section specifies the input parameters for Lennard-Jones potential type
!> \param section the section to create

469
src/manybody_allegro.F Normal file
View file

@ -0,0 +1,469 @@
!--------------------------------------------------------------------------------------------------!
! CP2K: A general program to perform molecular dynamics simulations !
! Copyright 2000-2023 CP2K developers group <https://cp2k.org> !
! !
! SPDX-License-Identifier: GPL-2.0-or-later !
!--------------------------------------------------------------------------------------------------!
! **************************************************************************************************
!> \par History
!> allegro implementation
!> \author Gabriele Tocci
! **************************************************************************************************
MODULE manybody_allegro
USE atomic_kind_types, ONLY: atomic_kind_type
USE cell_types, ONLY: cell_type
USE fist_neighbor_list_types, ONLY: fist_neighbor_type,&
neighbor_kind_pairs_type
USE fist_nonbond_env_types, ONLY: allegro_data_type,&
fist_nonbond_env_get,&
fist_nonbond_env_set,&
fist_nonbond_env_type,&
pos_type
USE kinds, ONLY: dp,&
int_8,&
sp
USE pair_potential_types, ONLY: allegro_pot_type,&
allegro_type,&
pair_potential_pp_type,&
pair_potential_single_type
USE particle_types, ONLY: particle_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_load
USE util, ONLY: sort
#include "./base/base_uses.f90"
IMPLICIT NONE
PRIVATE
PUBLIC :: setup_allegro_arrays, destroy_allegro_arrays, &
allegro_energy_store_force_virial, allegro_add_force_virial
CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'manybody_allegro'
CONTAINS
! **************************************************************************************************
!> \brief ...
!> \param nonbonded ...
!> \param potparm ...
!> \param glob_loc_list ...
!> \param glob_cell_v ...
!> \param glob_loc_list_a ...
!> \param unique_list_a ...
!> \param cell ...
!> \par History
!> Implementation of the allegro potential - [gtocci] 2023
!> \author Gabriele Tocci - University of Zurich
! **************************************************************************************************
SUBROUTINE setup_allegro_arrays(nonbonded, potparm, glob_loc_list, glob_cell_v, glob_loc_list_a, &
unique_list_a, cell)
TYPE(fist_neighbor_type), POINTER :: nonbonded
TYPE(pair_potential_pp_type), POINTER :: potparm
INTEGER, DIMENSION(:, :), POINTER :: glob_loc_list
REAL(KIND=dp), DIMENSION(:, :), POINTER :: glob_cell_v
INTEGER, DIMENSION(:), POINTER :: glob_loc_list_a, unique_list_a
TYPE(cell_type), POINTER :: cell
CHARACTER(LEN=*), PARAMETER :: routineN = 'setup_allegro_arrays'
INTEGER :: handle, i, iend, igrp, ikind, ilist, &
ipair, istart, jkind, nkinds, nlocal, &
npairs, npairs_tot
INTEGER, ALLOCATABLE, DIMENSION(:) :: temp_unique_list_a, work_list, work_list2
INTEGER, DIMENSION(:, :), POINTER :: list
REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: rwork_list
REAL(KIND=dp), DIMENSION(3) :: cell_v, cvi
TYPE(neighbor_kind_pairs_type), POINTER :: neighbor_kind_pair
TYPE(pair_potential_single_type), POINTER :: pot
CPASSERT(.NOT. ASSOCIATED(glob_loc_list))
CPASSERT(.NOT. ASSOCIATED(glob_loc_list_a))
CPASSERT(.NOT. ASSOCIATED(unique_list_a))
CPASSERT(.NOT. ASSOCIATED(glob_cell_v))
CALL timeset(routineN, handle)
npairs_tot = 0
nkinds = SIZE(potparm%pot, 1)
DO ilist = 1, nonbonded%nlists
neighbor_kind_pair => nonbonded%neighbor_kind_pairs(ilist)
npairs = neighbor_kind_pair%npairs
IF (npairs == 0) CYCLE
Kind_Group_Loop1: DO igrp = 1, neighbor_kind_pair%ngrp_kind
istart = neighbor_kind_pair%grp_kind_start(igrp)
iend = neighbor_kind_pair%grp_kind_end(igrp)
ikind = neighbor_kind_pair%ij_kind(1, igrp)
jkind = neighbor_kind_pair%ij_kind(2, igrp)
pot => potparm%pot(ikind, jkind)%pot
npairs = iend - istart + 1
IF (pot%no_mb) CYCLE
DO i = 1, SIZE(pot%type)
IF (pot%type(i) == allegro_type) npairs_tot = npairs_tot + npairs
END DO
END DO Kind_Group_Loop1
END DO
ALLOCATE (work_list(npairs_tot))
ALLOCATE (work_list2(npairs_tot))
ALLOCATE (glob_loc_list(2, npairs_tot))
ALLOCATE (glob_cell_v(3, npairs_tot))
! Fill arrays with data
npairs_tot = 0
DO ilist = 1, nonbonded%nlists
neighbor_kind_pair => nonbonded%neighbor_kind_pairs(ilist)
npairs = neighbor_kind_pair%npairs
IF (npairs == 0) CYCLE
Kind_Group_Loop2: DO igrp = 1, neighbor_kind_pair%ngrp_kind
istart = neighbor_kind_pair%grp_kind_start(igrp)
iend = neighbor_kind_pair%grp_kind_end(igrp)
ikind = neighbor_kind_pair%ij_kind(1, igrp)
jkind = neighbor_kind_pair%ij_kind(2, igrp)
list => neighbor_kind_pair%list
cvi = neighbor_kind_pair%cell_vector
pot => potparm%pot(ikind, jkind)%pot
npairs = iend - istart + 1
IF (pot%no_mb) CYCLE
cell_v = MATMUL(cell%hmat, cvi)
DO i = 1, SIZE(pot%type)
! ALLEGRO
IF (pot%type(i) == allegro_type) THEN
DO ipair = 1, npairs
glob_loc_list(:, npairs_tot + ipair) = list(:, istart - 1 + ipair)
glob_cell_v(1:3, npairs_tot + ipair) = cell_v(1:3)
END DO
npairs_tot = npairs_tot + npairs
END IF
END DO
END DO Kind_Group_Loop2
END DO
! Order the arrays w.r.t. the first index of glob_loc_list
CALL sort(glob_loc_list(1, :), npairs_tot, work_list)
DO ipair = 1, npairs_tot
work_list2(ipair) = glob_loc_list(2, work_list(ipair))
END DO
glob_loc_list(2, :) = work_list2
DEALLOCATE (work_list2)
ALLOCATE (rwork_list(3, npairs_tot))
DO ipair = 1, npairs_tot
rwork_list(:, ipair) = glob_cell_v(:, work_list(ipair))
END DO
glob_cell_v = rwork_list
DEALLOCATE (rwork_list)
DEALLOCATE (work_list)
ALLOCATE (glob_loc_list_a(npairs_tot))
glob_loc_list_a = glob_loc_list(1, :)
ALLOCATE (temp_unique_list_a(npairs_tot))
nlocal = 1
temp_unique_list_a(1) = glob_loc_list_a(1)
DO ipair = 2, npairs_tot
IF (glob_loc_list_a(ipair - 1) /= glob_loc_list_a(ipair)) THEN
nlocal = nlocal + 1
temp_unique_list_a(nlocal) = glob_loc_list_a(ipair)
END IF
END DO
ALLOCATE (unique_list_a(nlocal))
unique_list_a(:) = temp_unique_list_a(:nlocal)
DEALLOCATE (temp_unique_list_a)
CALL timestop(handle)
END SUBROUTINE setup_allegro_arrays
! **************************************************************************************************
!> \brief ...
!> \param glob_loc_list ...
!> \param glob_cell_v ...
!> \param glob_loc_list_a ...
!> \param unique_list_a ...
!> \par History
!> Implementation of the allegro potential - [gtocci] 2023
!> \author Gabriele Tocci - University of Zurich
! **************************************************************************************************
SUBROUTINE destroy_allegro_arrays(glob_loc_list, glob_cell_v, glob_loc_list_a, unique_list_a)
INTEGER, DIMENSION(:, :), POINTER :: glob_loc_list
REAL(KIND=dp), DIMENSION(:, :), POINTER :: glob_cell_v
INTEGER, DIMENSION(:), POINTER :: glob_loc_list_a, unique_list_a
IF (ASSOCIATED(glob_loc_list)) THEN
DEALLOCATE (glob_loc_list)
END IF
IF (ASSOCIATED(glob_loc_list_a)) THEN
DEALLOCATE (glob_loc_list_a)
END IF
IF (ASSOCIATED(glob_cell_v)) THEN
DEALLOCATE (glob_cell_v)
END IF
IF (ASSOCIATED(unique_list_a)) THEN
DEALLOCATE (unique_list_a)
END IF
END SUBROUTINE destroy_allegro_arrays
! **************************************************************************************************
!> \brief ...
!> \param nonbonded ...
!> \param particle_set ...
!> \param cell ...
!> \param atomic_kind_set ...
!> \param potparm ...
!> \param allegro ...
!> \param glob_loc_list_a ...
!> \param r_last_update_pbc ...
!> \param pot_allegro ...
!> \param fist_nonbond_env ...
!> \param unique_list_a ...
!> \par History
!> Implementation of the allegro potential - [gtocci] 2023
!> \author Gabriele Tocci - University of Zurich
! **************************************************************************************************
SUBROUTINE allegro_energy_store_force_virial(nonbonded, particle_set, cell, atomic_kind_set, &
potparm, allegro, glob_loc_list_a, r_last_update_pbc, &
pot_allegro, fist_nonbond_env, unique_list_a)
TYPE(fist_neighbor_type), POINTER :: nonbonded
TYPE(particle_type), POINTER :: particle_set(:)
TYPE(cell_type), POINTER :: cell
TYPE(atomic_kind_type), POINTER :: atomic_kind_set(:)
TYPE(pair_potential_pp_type), POINTER :: potparm
TYPE(allegro_pot_type), POINTER :: allegro
INTEGER, DIMENSION(:), POINTER :: glob_loc_list_a
TYPE(pos_type), DIMENSION(:), POINTER :: r_last_update_pbc
REAL(kind=dp) :: pot_allegro
TYPE(fist_nonbond_env_type), POINTER :: fist_nonbond_env
INTEGER, DIMENSION(:), POINTER :: unique_list_a
CHARACTER(LEN=*), PARAMETER :: routineN = 'allegro_energy_store_force_virial'
INTEGER :: atom_a, atom_b, handle, i, iat, iat_use, iend, ifirst, igrp, ikind, ilast, ilist, &
ipair, istart, iunique, jkind, junique, mpair, n_atoms, n_atoms_use, nedges, nloc_size, &
npairs, nunique
INTEGER(kind=int_8), ALLOCATABLE :: atom_types(:), temp_atom_types(:)
INTEGER(kind=int_8), ALLOCATABLE, DIMENSION(:, :) :: edge_index, t_edge_index, temp_edge_index
INTEGER, ALLOCATABLE, DIMENSION(:) :: work_list
INTEGER, DIMENSION(:, :), POINTER :: list, sort_list
LOGICAL, ALLOCATABLE :: use_atom(:)
REAL(kind=dp) :: drij, lattice(3, 3), rab2_max, rij(3)
REAL(KIND=dp), DIMENSION(3) :: cell_v, cvi
REAL(kind=sp), ALLOCATABLE :: pos(:, :)
REAL(kind=sp), ALLOCATABLE, DIMENSION(:, :) :: edge_cell_shifts, new_edge_cell_shifts
REAL(sp), DIMENSION(:, :), POINTER :: atomic_energy, forces
TYPE(allegro_data_type), POINTER :: allegro_data
TYPE(neighbor_kind_pairs_type), POINTER :: neighbor_kind_pair
TYPE(pair_potential_single_type), POINTER :: pot
TYPE(torch_dict_type) :: inputs, outputs
CALL timeset(routineN, handle)
NULLIFY (atomic_energy, forces)
n_atoms = SIZE(particle_set)
ALLOCATE (use_atom(n_atoms))
use_atom = .FALSE.
DO ikind = 1, SIZE(atomic_kind_set)
DO jkind = 1, SIZE(atomic_kind_set)
pot => potparm%pot(ikind, jkind)%pot
DO i = 1, SIZE(pot%type)
IF (pot%type(i) /= allegro_type) CYCLE
IF (.NOT. ASSOCIATED(allegro)) allegro => pot%set(i)%allegro
DO iat = 1, n_atoms
IF (particle_set(iat)%atomic_kind%kind_number == ikind .OR. &
particle_set(iat)%atomic_kind%kind_number == jkind) use_atom(iat) = .TRUE.
END DO ! iat
END DO ! i
END DO ! jkind
END DO ! ikind
n_atoms_use = COUNT(use_atom)
! get allegro_data to save force, virial info and to load model
CALL fist_nonbond_env_get(fist_nonbond_env, allegro_data=allegro_data)
IF (.NOT. ASSOCIATED(allegro_data)) THEN
ALLOCATE (allegro_data)
CALL fist_nonbond_env_set(fist_nonbond_env, allegro_data=allegro_data)
NULLIFY (allegro_data%use_indices, allegro_data%force)
CALL torch_model_load(allegro_data%model, pot%set(1)%allegro%allegro_file_name)
END IF
IF (ASSOCIATED(allegro_data%force)) THEN
IF (SIZE(allegro_data%force, 2) /= n_atoms_use) THEN
DEALLOCATE (allegro_data%force, allegro_data%use_indices)
END IF
END IF
IF (.NOT. ASSOCIATED(allegro_data%force)) THEN
ALLOCATE (allegro_data%force(3, n_atoms_use))
ALLOCATE (allegro_data%use_indices(n_atoms_use))
END IF
iat_use = 0
DO iat = 1, n_atoms_use
IF (use_atom(iat)) THEN
iat_use = iat_use + 1
allegro_data%use_indices(iat_use) = iat
END IF
END DO
nedges = 0
ALLOCATE (edge_index(2, SIZE(glob_loc_list_a)))
ALLOCATE (edge_cell_shifts(3, SIZE(glob_loc_list_a)))
ALLOCATE (temp_atom_types(SIZE(glob_loc_list_a)))
DO ilist = 1, nonbonded%nlists
neighbor_kind_pair => nonbonded%neighbor_kind_pairs(ilist)
npairs = neighbor_kind_pair%npairs
IF (npairs == 0) CYCLE
Kind_Group_Loop_Allegro: DO igrp = 1, neighbor_kind_pair%ngrp_kind
istart = neighbor_kind_pair%grp_kind_start(igrp)
iend = neighbor_kind_pair%grp_kind_end(igrp)
ikind = neighbor_kind_pair%ij_kind(1, igrp)
jkind = neighbor_kind_pair%ij_kind(2, igrp)
list => neighbor_kind_pair%list
cvi = neighbor_kind_pair%cell_vector
pot => potparm%pot(ikind, jkind)%pot
DO i = 1, SIZE(pot%type)
IF (pot%type(i) /= allegro_type) CYCLE
rab2_max = pot%set(i)%allegro%rcutsq
cell_v = MATMUL(cell%hmat, cvi)
pot => potparm%pot(ikind, jkind)%pot
allegro => pot%set(i)%allegro
npairs = iend - istart + 1
IF (npairs /= 0) THEN
ALLOCATE (sort_list(2, npairs), work_list(npairs))
sort_list = list(:, istart:iend)
! Sort the list of neighbors, this increases the efficiency for single
! potential contributions
CALL sort(sort_list(1, :), npairs, work_list)
DO ipair = 1, npairs
work_list(ipair) = sort_list(2, work_list(ipair))
END DO
sort_list(2, :) = work_list
! find number of unique elements of array index 1
nunique = 1
DO ipair = 1, npairs - 1
IF (sort_list(1, ipair + 1) /= sort_list(1, ipair)) nunique = nunique + 1
END DO
ipair = 1
junique = sort_list(1, ipair)
ifirst = 1
DO iunique = 1, nunique
atom_a = junique
IF (glob_loc_list_a(ifirst) > atom_a) CYCLE
DO mpair = ifirst, SIZE(glob_loc_list_a)
IF (glob_loc_list_a(mpair) == atom_a) EXIT
END DO
ifirst = mpair
DO mpair = ifirst, SIZE(glob_loc_list_a)
IF (glob_loc_list_a(mpair) /= atom_a) EXIT
END DO
ilast = mpair - 1
nloc_size = 0
IF (ifirst /= 0) nloc_size = ilast - ifirst + 1
DO WHILE (ipair <= npairs)
IF (sort_list(1, ipair) /= junique) EXIT
atom_b = sort_list(2, ipair)
rij(:) = r_last_update_pbc(atom_b)%r(:) - r_last_update_pbc(atom_a)%r(:) + cell_v
drij = DOT_PRODUCT(rij, rij)
ipair = ipair + 1
IF (drij <= rab2_max) THEN
nedges = nedges + 1
edge_index(:, nedges) = [atom_a - 1, atom_b - 1]
edge_cell_shifts(:, nedges) = REAL(cvi, kind=sp)
END IF
END DO
ifirst = ilast + 1
IF (ipair <= npairs) junique = sort_list(1, ipair)
END DO
DEALLOCATE (sort_list, work_list)
END IF
END DO
END DO Kind_Group_Loop_Allegro
END DO
ALLOCATE (temp_edge_index(2, nedges))
temp_edge_index(:, :) = edge_index(:, :nedges)
ALLOCATE (new_edge_cell_shifts(3, nedges))
new_edge_cell_shifts(:, :) = edge_cell_shifts(:, :nedges)
ALLOCATE (t_edge_index(nedges, 2))
t_edge_index(:, :) = TRANSPOSE(temp_edge_index)
DEALLOCATE (temp_edge_index, edge_index)
lattice = cell%hmat/pot%set(1)%allegro%unit_cell_val
iat_use = 0
ALLOCATE (pos(3, n_atoms_use), atom_types(n_atoms_use))
DO iat = 1, n_atoms_use
IF (.NOT. use_atom(iat)) CYCLE
iat_use = iat_use + 1
atom_types(iat_use) = particle_set(iat)%atomic_kind%kind_number - 1
pos(:, iat) = REAL(r_last_update_pbc(iat)%r(:)/pot%set(1)%allegro%unit_coords_val, kind=sp)
END DO
CALL torch_dict_create(inputs)
CALL torch_dict_insert(inputs, "pos", pos)
CALL torch_dict_insert(inputs, "edge_index", t_edge_index)
CALL torch_dict_insert(inputs, "edge_cell_shift", new_edge_cell_shifts)
CALL torch_dict_insert(inputs, "cell", REAL(lattice, kind=sp))
CALL torch_dict_insert(inputs, "atom_types", atom_types)
CALL torch_dict_create(outputs)
CALL torch_model_eval(allegro_data%model, inputs, outputs)
CALL torch_dict_get(outputs, "atomic_energy", atomic_energy)
CALL torch_dict_get(outputs, "forces", forces)
allegro_data%force(:, :) = REAL(forces(:, :), kind=dp)*allegro%unit_forces_val
pot_allegro = 0.0_dp
DO iat_use = 1, SIZE(unique_list_a)
i = unique_list_a(iat_use)
pot_allegro = pot_allegro + REAL(atomic_energy(1, i), kind=dp)*allegro%unit_energy_val
END DO
CALL torch_dict_release(inputs)
CALL torch_dict_release(outputs)
DEALLOCATE (pos, t_edge_index, edge_cell_shifts, atom_types, atomic_energy)
DEALLOCATE (new_edge_cell_shifts)
DEALLOCATE (forces)
CALL timestop(handle)
END SUBROUTINE allegro_energy_store_force_virial
! **************************************************************************************************
!> \brief ...
!> \param fist_nonbond_env ...
!> \param f_nonbond ...
!> \param pv_nonbond ...
!> \param use_virial ...
! **************************************************************************************************
SUBROUTINE allegro_add_force_virial(fist_nonbond_env, f_nonbond, pv_nonbond, use_virial)
TYPE(fist_nonbond_env_type), POINTER :: fist_nonbond_env
REAL(KIND=dp), DIMENSION(:, :), INTENT(INOUT) :: f_nonbond, pv_nonbond
LOGICAL, INTENT(IN) :: use_virial
INTEGER :: iat, iat_use
REAL(KIND=dp), DIMENSION(3, 3) :: virial
TYPE(allegro_data_type), POINTER :: allegro_data
CALL fist_nonbond_env_get(fist_nonbond_env, allegro_data=allegro_data)
IF (use_virial) THEN
virial = 0.0_dp
pv_nonbond = pv_nonbond + virial
CPABORT("Stress tensor for Allegro not yet implemented")
END IF
DO iat_use = 1, SIZE(allegro_data%use_indices)
iat = allegro_data%use_indices(iat_use)
CPASSERT(iat >= 1 .AND. iat <= SIZE(f_nonbond, 2))
f_nonbond(1:3, iat) = f_nonbond(1:3, iat) + allegro_data%force(1:3, iat_use)
END DO
END SUBROUTINE allegro_add_force_virial
END MODULE manybody_allegro

22
src/manybody_nequip.F
View file

@ -74,10 +74,10 @@ CONTAINS
INTEGER :: handle, i, iend, igrp, ikind, ilist, &
ipair, istart, jkind, nkinds, npairs, &
npairs_tot
INTEGER, DIMENSION(:), POINTER :: work_list, work_list2
INTEGER, ALLOCATABLE, DIMENSION(:) :: work_list, work_list2
INTEGER, DIMENSION(:, :), POINTER :: list
REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: rwork_list
REAL(KIND=dp), DIMENSION(3) :: cell_v, cvi
REAL(KIND=dp), DIMENSION(:, :), POINTER :: rwork_list
TYPE(neighbor_kind_pairs_type), POINTER :: neighbor_kind_pair
TYPE(pair_potential_single_type), POINTER :: pot
@ -223,8 +223,7 @@ CONTAINS
INTEGER(kind=int_8), ALLOCATABLE :: atom_types(:)
INTEGER(kind=int_8), ALLOCATABLE, DIMENSION(:, :) :: edge_index, t_edge_index, temp_edge_index
INTEGER, ALLOCATABLE, DIMENSION(:) :: displ, displ_cell, edge_count, &
edge_count_cell
INTEGER, DIMENSION(:), POINTER :: work_list
edge_count_cell, work_list
INTEGER, DIMENSION(:, :), POINTER :: list, sort_list
LOGICAL, ALLOCATABLE :: use_atom(:)
REAL(kind=dp) :: drij, lattice(3, 3), rab2_max, rij(3)
@ -462,19 +461,8 @@ CONTAINS
CALL fist_nonbond_env_get(fist_nonbond_env, nequip_data=nequip_data)
IF (use_virial) THEN
virial(1, 1) = 0.0_dp; virial(1, 2) = 0.0_dp; virial(1, 3) = 0.0_dp
virial(2, 1) = 0.0_dp; virial(2, 2) = 0.0_dp; virial(2, 3) = 0.0_dp
virial(3, 1) = 0.0_dp; virial(3, 2) = 0.0_dp; virial(3, 3) = 0.0_dp
pv_nonbond(1, 1) = pv_nonbond(1, 1) + virial(1, 1)
pv_nonbond(1, 2) = pv_nonbond(1, 2) + virial(1, 2)
pv_nonbond(1, 3) = pv_nonbond(1, 3) + virial(1, 3)
pv_nonbond(2, 1) = pv_nonbond(2, 1) + virial(2, 1)
pv_nonbond(2, 2) = pv_nonbond(2, 2) + virial(2, 2)
pv_nonbond(3, 1) = pv_nonbond(3, 1) + virial(3, 1)
pv_nonbond(3, 2) = pv_nonbond(3, 2) + virial(3, 2)
pv_nonbond(3, 3) = pv_nonbond(3, 3) + virial(3, 3)
virial = 0.0_dp
pv_nonbond = pv_nonbond + virial
CPABORT("Stress tensor for NequIP not yet implemented")
END IF

49
src/manybody_potential.F
View file

@ -26,6 +26,10 @@ MODULE manybody_potential
pos_type
USE input_section_types, ONLY: section_vals_type
USE kinds, ONLY: dp
USE manybody_allegro, ONLY: allegro_add_force_virial,&
allegro_energy_store_force_virial,&
destroy_allegro_arrays,&
setup_allegro_arrays
USE manybody_eam, ONLY: get_force_eam
USE manybody_gal, ONLY: destroy_gal_arrays,&
gal_energy,&
@ -53,9 +57,10 @@ MODULE manybody_potential
tersoff_forces
USE message_passing, ONLY: mp_para_env_type
USE pair_potential_types, ONLY: &
ea_type, eam_pot_type, gal21_pot_type, gal21_type, gal_pot_type, gal_type, &
nequip_pot_type, nequip_type, pair_potential_pp_type, pair_potential_single_type, &
quip_type, siepmann_pot_type, siepmann_type, tersoff_pot_type, tersoff_type
allegro_pot_type, allegro_type, ea_type, eam_pot_type, gal21_pot_type, gal21_type, &
gal_pot_type, gal_type, nequip_pot_type, nequip_type, pair_potential_pp_type, &
pair_potential_single_type, quip_type, siepmann_pot_type, siepmann_type, tersoff_pot_type, &
tersoff_type
USE particle_types, ONLY: particle_type
USE util, ONLY: sort
#include "./base/base_uses.f90"
@ -100,15 +105,18 @@ CONTAINS
INTEGER :: atom_a, atom_b, handle, i, iend, ifirst, igrp, ikind, ilast, ilist, indexa, &
ipair, iparticle, iparticle_local, istart, iunique, jkind, junique, mpair, nkinds, &
nloc_size, npairs, nparticle, nparticle_local, nr_h3O, nr_o, nr_oh, nunique
INTEGER, DIMENSION(:), POINTER :: glob_loc_list_a, work_list
INTEGER, DIMENSION(:), POINTER :: glob_loc_list_a, unique_list_a, work_list
INTEGER, DIMENSION(:, :), POINTER :: glob_loc_list, list, sort_list
LOGICAL :: any_gal, any_gal21, any_nequip, &
any_quip, any_siepmann, any_tersoff
REAL(KIND=dp) :: drij, embed, pot_loc, pot_nequip, &
pot_quip, qr, rab2_max, rij(3)
LOGICAL :: any_allegro, any_gal, any_gal21, &
any_nequip, any_quip, any_siepmann, &
any_tersoff
REAL(KIND=dp) :: drij, embed, pot_allegro, pot_loc, &
pot_nequip, pot_quip, qr, rab2_max, &
rij(3)
REAL(KIND=dp), DIMENSION(3) :: cell_v, cvi
REAL(KIND=dp), DIMENSION(:, :), POINTER :: glob_cell_v
REAL(KIND=dp), POINTER :: fembed(:)
TYPE(allegro_pot_type), POINTER :: allegro
TYPE(eam_pot_type), POINTER :: eam
TYPE(eam_type), DIMENSION(:), POINTER :: eam_data
TYPE(fist_neighbor_type), POINTER :: nonbonded
@ -129,6 +137,7 @@ CONTAINS
any_gal21 = .FALSE.
any_quip = .FALSE.
any_nequip = .FALSE.
any_allegro = .FALSE.
CALL timeset(routineN, handle)
CALL fist_nonbond_env_get(fist_nonbond_env, r_last_update_pbc=r_last_update_pbc, &
potparm=potparm, eam_data=eam_data)
@ -173,6 +182,7 @@ CONTAINS
any_tersoff = any_tersoff .OR. ANY(pot%type == tersoff_type)
any_quip = any_quip .OR. ANY(pot%type == quip_type)
any_nequip = any_nequip .OR. ANY(pot%type == nequip_type)
any_allegro = any_allegro .OR. ANY(pot%type == allegro_type)
any_siepmann = any_siepmann .OR. ANY(pot%type == siepmann_type)
any_gal = any_gal .OR. ANY(pot%type == gal_type)
any_gal21 = any_gal21 .OR. ANY(pot%type == gal21_type)
@ -195,6 +205,17 @@ CONTAINS
pot_manybody = pot_manybody + pot_nequip
CALL destroy_nequip_arrays(glob_loc_list, glob_cell_v, glob_loc_list_a)
END IF
! ALLEGRO
IF (any_allegro) THEN
NULLIFY (glob_loc_list, glob_cell_v, glob_loc_list_a, unique_list_a)
CALL setup_allegro_arrays(nonbonded, potparm, glob_loc_list, glob_cell_v, glob_loc_list_a, &
unique_list_a, cell)
CALL allegro_energy_store_force_virial(nonbonded, particle_set, cell, atomic_kind_set, potparm, &
allegro, glob_loc_list_a, r_last_update_pbc, pot_allegro, &
fist_nonbond_env, unique_list_a)
pot_manybody = pot_manybody + pot_allegro
CALL destroy_allegro_arrays(glob_loc_list, glob_cell_v, glob_loc_list_a, unique_list_a)
END IF
! TERSOFF
IF (any_tersoff) THEN
NULLIFY (glob_loc_list, glob_cell_v, glob_loc_list_a)
@ -555,8 +576,9 @@ CONTAINS
INTEGER, ALLOCATABLE, DIMENSION(:, :) :: eam_kinds_index
INTEGER, DIMENSION(:), POINTER :: glob_loc_list_a, work_list
INTEGER, DIMENSION(:, :), POINTER :: glob_loc_list, list, sort_list
LOGICAL :: any_gal, any_gal21, any_nequip, &
any_quip, any_siepmann, any_tersoff
LOGICAL :: any_allegro, any_gal, any_gal21, &
any_nequip, any_quip, any_siepmann, &
any_tersoff
REAL(KIND=dp) :: f_eam, fac, fr(3), ptens11, ptens12, ptens13, ptens21, ptens22, ptens23, &
ptens31, ptens32, ptens33, rab(3), rab2, rab2_max, rtmp(3)
REAL(KIND=dp), DIMENSION(3) :: cell_v, cvi
@ -576,6 +598,7 @@ CONTAINS
any_tersoff = .FALSE.
any_quip = .FALSE.
any_nequip = .FALSE.
any_allegro = .FALSE.
any_siepmann = .FALSE.
any_gal = .FALSE.
any_gal21 = .FALSE.
@ -634,6 +657,7 @@ CONTAINS
any_gal = any_gal .OR. ANY(pot%type == gal_type)
any_gal21 = any_gal21 .OR. ANY(pot%type == gal21_type)
any_nequip = any_nequip .OR. ANY(pot%type == nequip_type)
any_allegro = any_allegro .OR. ANY(pot%type == allegro_type)
i = eam_kinds_index(ikind, jkind)
IF (i == -1) CYCLE
! EAM
@ -1006,6 +1030,11 @@ CONTAINS
CALL nequip_add_force_virial(fist_nonbond_env, f_nonbond, pv_nonbond, use_virial)
END IF
! ALLEGRO
IF (any_allegro) THEN
CALL allegro_add_force_virial(fist_nonbond_env, f_nonbond, pv_nonbond, use_virial)
END IF
IF (use_virial) THEN
pv_nonbond(1, 1) = pv_nonbond(1, 1) + ptens11
pv_nonbond(1, 2) = pv_nonbond(1, 2) + ptens12

17
src/pair_potential.F
View file

@ -29,10 +29,10 @@ MODULE pair_potential
default_string_length,&
dp
USE pair_potential_types, ONLY: &
b4_type, bm_type, compare_pot, ea_type, ft_type, ftd_type, gal21_type, gal_type, gp_type, &
gw_type, ip_type, list_pot, lj_charmm_type, lj_type, multi_type, nequip_type, nn_type, &
pair_potential_pp_type, pair_potential_single_type, potential_single_allocation, &
quip_type, siepmann_type, tab_type, tersoff_type, wl_type
allegro_type, b4_type, bm_type, compare_pot, ea_type, ft_type, ftd_type, gal21_type, &
gal_type, gp_type, gw_type, ip_type, list_pot, lj_charmm_type, lj_type, multi_type, &
nequip_type, nn_type, pair_potential_pp_type, pair_potential_single_type, &
potential_single_allocation, quip_type, siepmann_type, tab_type, tersoff_type, wl_type
USE pair_potential_util, ONLY: ener_pot,&
ener_zbl,&
zbl_matching_polinomial
@ -186,7 +186,7 @@ CONTAINS
DO k = 1, SIZE(pot%type)
SELECT CASE (pot%type(k))
CASE (lj_type, lj_charmm_type, wl_type, gw_type, ft_type, ftd_type, ip_type, &
b4_type, bm_type, gp_type, ea_type, quip_type, nequip_type, tab_type)
b4_type, bm_type, gp_type, ea_type, quip_type, nequip_type, allegro_type, tab_type)
pot%no_pp = .FALSE.
CASE (tersoff_type)
pot%no_mb = .FALSE.
@ -204,7 +204,7 @@ CONTAINS
END SELECT
! Special case for EAM
SELECT CASE (pot%type(k))
CASE (ea_type, quip_type, nequip_type)
CASE (ea_type, quip_type, nequip_type, allegro_type)
pot%no_mb = .FALSE.
END SELECT
END DO
@ -608,6 +608,8 @@ CONTAINS
nvar = 1 + nvar
CASE (nequip_type)
nvar = 1 + nvar
CASE (allegro_type)
nvar = 1 + nvar
CASE (ft_type)
nvar = 4 + nvar
CASE (ftd_type)
@ -691,6 +693,9 @@ CONTAINS
CASE (nequip_type)
pot_par(nk, 1) = str2id( &
TRIM(potparm%pot(i, j)%pot%set(1)%nequip%nequip_file_name))
CASE (allegro_type)
pot_par(nk, 1) = str2id( &
TRIM(potparm%pot(i, j)%pot%set(1)%allegro%allegro_file_name))
CASE (ft_type)
pot_par(nk, 1) = potparm%pot(i, j)%pot%set(1)%ft%A
pot_par(nk, 2) = potparm%pot(i, j)%pot%set(1)%ft%B

211
src/pair_potential_types.F
View file

@ -50,10 +50,11 @@ MODULE pair_potential_types
gal_type = 14, &
quip_type = 15, &
nequip_type = 16, &
gal21_type = 17, &
tab_type = 18
allegro_type = 17, &
gal21_type = 18, &
tab_type = 19
INTEGER, PUBLIC, PARAMETER, DIMENSION(19) :: list_pot = (/nn_type, &
INTEGER, PUBLIC, PARAMETER, DIMENSION(20) :: list_pot = (/nn_type, &
lj_type, &
lj_charmm_type, &
ft_type, &
@ -70,6 +71,7 @@ MODULE pair_potential_types
gal_type, &
quip_type, &
nequip_type, &
allegro_type, &
gal21_type, &
tab_type/)
@ -105,6 +107,7 @@ MODULE pair_potential_types
eam_pot_type, &
quip_pot_type, &
nequip_pot_type, &
allegro_pot_type, &
tersoff_pot_type, &
siepmann_pot_type, &
gal_pot_type, &
@ -178,12 +181,24 @@ MODULE pair_potential_types
! **************************************************************************************************
TYPE nequip_pot_type
CHARACTER(LEN=default_path_length) :: nequip_file_name, nequip_version, unit_coords, &
unit_forces, unit_energy, unit_cell
REAL(KIND=dp) :: rcutsq, unit_coords_val, unit_forces_val, &
unit_energy_val, unit_cell_val
CHARACTER(LEN=default_path_length) :: nequip_file_name = 'NULL', nequip_version = 'NULL', &
unit_coords = 'NULL', unit_forces = 'NULL', &
unit_energy = 'NULL', unit_cell = 'NULL'
REAL(KIND=dp) :: rcutsq = 0.0_dp, unit_coords_val = 0.0_dp, &
unit_forces_val = 0.0_dp, unit_energy_val = 0.0_dp, &
unit_cell_val = 0.0_dp
END TYPE nequip_pot_type
! **************************************************************************************************
TYPE allegro_pot_type
CHARACTER(LEN=default_path_length) :: allegro_file_name = 'NULL', unit_cell = 'NULL', &
allegro_version = 'NULL', unit_coords = 'NULL', &
unit_forces = 'NULL', unit_energy = 'NULL'
REAL(KIND=dp) :: rcutsq = 0.0_dp, unit_coords_val = 0.0_dp, &
unit_forces_val = 0.0_dp, unit_cell_val = 0.0_dp, &
unit_energy_val = 0.0_dp
END TYPE allegro_pot_type
! **************************************************************************************************
TYPE buck4ran_pot_type
REAL(KIND=dp) :: a
@ -337,6 +352,7 @@ MODULE pair_potential_types
TYPE(eam_pot_type), POINTER :: eam
TYPE(quip_pot_type), POINTER :: quip
TYPE(nequip_pot_type), POINTER :: nequip
TYPE(allegro_pot_type), POINTER :: allegro
TYPE(buck4ran_pot_type), POINTER :: buck4r
TYPE(buckmorse_pot_type), POINTER :: buckmo
TYPE(tersoff_pot_type), POINTER :: tersoff
@ -454,6 +470,12 @@ CONTAINS
(pot1%set(i)%nequip%unit_forces == pot2%set(i)%nequip%unit_forces) .AND. &
(pot1%set(i)%nequip%unit_energy == pot2%set(i)%nequip%unit_energy) .AND. &
(pot1%set(i)%nequip%unit_cell == pot2%set(i)%nequip%unit_cell)) mycompare = .TRUE.
CASE (allegro_type)
IF ((pot1%set(i)%allegro%allegro_file_name == pot2%set(i)%allegro%allegro_file_name) .AND. &
(pot1%set(i)%allegro%unit_coords == pot2%set(i)%allegro%unit_coords) .AND. &
(pot1%set(i)%allegro%unit_forces == pot2%set(i)%allegro%unit_forces) .AND. &
(pot1%set(i)%allegro%unit_energy == pot2%set(i)%allegro%unit_energy) .AND. &
(pot1%set(i)%allegro%unit_cell == pot2%set(i)%allegro%unit_cell)) mycompare = .TRUE.
CASE (ft_type)
IF ((pot1%set(i)%ft%A == pot2%set(i)%ft%A) .AND. &
(pot1%set(i)%ft%B == pot2%set(i)%ft%B) .AND. &
@ -591,6 +613,7 @@ CONTAINS
potparm%set(i)%eam, &
potparm%set(i)%quip, &
potparm%set(i)%nequip, &
potparm%set(i)%allegro, &
potparm%set(i)%buck4r, &
potparm%set(i)%buckmo, &
potparm%set(i)%tersoff, &
@ -635,6 +658,7 @@ CONTAINS
CALL pair_potential_eam_clean(potparm%set(i)%eam)
CALL pair_potential_quip_clean(potparm%set(i)%quip)
CALL pair_potential_nequip_clean(potparm%set(i)%nequip)
CALL pair_potential_allegro_clean(potparm%set(i)%allegro)
CALL pair_potential_buck4r_clean(potparm%set(i)%buck4r)
CALL pair_potential_buckmo_clean(potparm%set(i)%buckmo)
CALL pair_potential_bmhft_clean(potparm%set(i)%ft)
@ -691,6 +715,7 @@ CONTAINS
CALL pair_potential_eam_copy(potparm_source%set(i)%eam, potparm_dest%set(i)%eam)
CALL pair_potential_quip_copy(potparm_source%set(i)%quip, potparm_dest%set(i)%quip)
CALL pair_potential_nequip_copy(potparm_source%set(i)%nequip, potparm_dest%set(i)%nequip)
CALL pair_potential_allegro_copy(potparm_source%set(i)%allegro, potparm_dest%set(i)%allegro)
CALL pair_potential_bmhft_copy(potparm_source%set(i)%ft, potparm_dest%set(i)%ft)
CALL pair_potential_bmhftd_copy(potparm_source%set(i)%ftd, potparm_dest%set(i)%ftd)
CALL pair_potential_ipbv_copy(potparm_source%set(i)%ipbv, potparm_dest%set(i)%ipbv)
@ -740,6 +765,7 @@ CONTAINS
(ASSOCIATED(potparm_dest%set(1)%eam)) .OR. &
(ASSOCIATED(potparm_dest%set(1)%quip)) .OR. &
(ASSOCIATED(potparm_dest%set(1)%nequip)) .OR. &
(ASSOCIATED(potparm_dest%set(1)%allegro)) .OR. &
(ASSOCIATED(potparm_dest%set(1)%ft)) .OR. &
(ASSOCIATED(potparm_dest%set(1)%ftd)) .OR. &
(ASSOCIATED(potparm_dest%set(1)%ipbv)) .OR. &
@ -791,6 +817,7 @@ CONTAINS
CALL pair_potential_eam_copy(potparm_tmp%set(i)%eam, potparm_dest%set(i)%eam)
CALL pair_potential_quip_copy(potparm_tmp%set(i)%quip, potparm_dest%set(i)%quip)
CALL pair_potential_nequip_copy(potparm_tmp%set(i)%nequip, potparm_dest%set(i)%nequip)
CALL pair_potential_allegro_copy(potparm_tmp%set(i)%allegro, potparm_dest%set(i)%allegro)
CALL pair_potential_bmhft_copy(potparm_tmp%set(i)%ft, potparm_dest%set(i)%ft)
CALL pair_potential_bmhftd_copy(potparm_tmp%set(i)%ftd, potparm_dest%set(i)%ftd)
CALL pair_potential_ipbv_copy(potparm_tmp%set(i)%ipbv, potparm_dest%set(i)%ipbv)
@ -826,6 +853,7 @@ CONTAINS
CALL pair_potential_eam_copy(potparm_source%set(j)%eam, potparm_dest%set(i)%eam)
CALL pair_potential_quip_copy(potparm_source%set(j)%quip, potparm_dest%set(i)%quip)
CALL pair_potential_nequip_copy(potparm_source%set(j)%nequip, potparm_dest%set(i)%nequip)
CALL pair_potential_allegro_copy(potparm_source%set(j)%allegro, potparm_dest%set(i)%allegro)
CALL pair_potential_bmhft_copy(potparm_source%set(j)%ft, potparm_dest%set(i)%ft)
CALL pair_potential_bmhftd_copy(potparm_source%set(j)%ftd, potparm_dest%set(i)%ftd)
CALL pair_potential_ipbv_copy(potparm_source%set(j)%ipbv, potparm_dest%set(i)%ipbv)
@ -863,6 +891,7 @@ CONTAINS
CALL pair_potential_eam_release(potparm%set(i)%eam)
CALL pair_potential_quip_release(potparm%set(i)%quip)
CALL pair_potential_nequip_release(potparm%set(i)%nequip)
CALL pair_potential_allegro_release(potparm%set(i)%allegro)
CALL pair_potential_buck4r_release(potparm%set(i)%buck4r)
CALL pair_potential_buckmo_release(potparm%set(i)%buckmo)
CALL pair_potential_gp_release(potparm%set(i)%gp)
@ -1037,6 +1066,7 @@ CONTAINS
!> \param eam ...
!> \param quip ...
!> \param nequip ...
!> \param allegro ...
!> \param bmhft ...
!> \param bmhftd ...
!> \param ipbv ...
@ -1050,19 +1080,17 @@ CONTAINS
!> \param tab ...
!> \author Teodoro Laino [Teo] 11.2005
! **************************************************************************************************
SUBROUTINE pair_potential_reallocate(p, lb1_new, ub1_new, lj, lj_charmm, williams, &
goodwin, eam, quip, nequip, bmhft, bmhftd, ipbv, buck4r, buckmo, gp, tersoff, &
siepmann, gal, gal21, tab)
SUBROUTINE pair_potential_reallocate(p, lb1_new, ub1_new, lj, lj_charmm, williams, goodwin, eam, &
quip, nequip, allegro, bmhft, bmhftd, ipbv, buck4r, buckmo, &
gp, tersoff, siepmann, gal, gal21, tab)
TYPE(pair_potential_p_type), POINTER :: p
INTEGER, INTENT(IN) :: lb1_new, ub1_new
LOGICAL, INTENT(IN), OPTIONAL :: lj, lj_charmm, williams, goodwin, eam, &
quip, nequip, bmhft, bmhftd, ipbv, &
buck4r, buckmo, gp, tersoff, siepmann, &
gal, gal21, tab
LOGICAL, INTENT(IN), OPTIONAL :: lj, lj_charmm, williams, goodwin, eam, quip, nequip, &
allegro, bmhft, bmhftd, ipbv, buck4r, buckmo, gp, tersoff, siepmann, gal, gal21, tab
INTEGER :: i, ipot, lb1_old, std_dim, ub1_old
LOGICAL :: check, lbmhft, lbmhftd, lbuck4r, lbuckmo, leam, lgal, lgal21, lgoodwin, lgp, &
lipbv, llj, llj_charmm, lnequip, lquip, lsiepmann, ltab, ltersoff, lwilliams
LOGICAL :: check, lallegro, lbmhft, lbmhftd, lbuck4r, lbuckmo, leam, lgal, lgal21, lgoodwin, &
lgp, lipbv, llj, llj_charmm, lnequip, lquip, lsiepmann, ltab, ltersoff, lwilliams
TYPE(pair_potential_p_type), POINTER :: work
NULLIFY (work)
@ -1074,6 +1102,7 @@ CONTAINS
leam = .FALSE.; IF (PRESENT(eam)) leam = eam
lquip = .FALSE.; IF (PRESENT(quip)) lquip = quip
lnequip = .FALSE.; IF (PRESENT(nequip)) lnequip = nequip
lallegro = .FALSE.; IF (PRESENT(allegro)) lallegro = allegro
lbmhft = .FALSE.; IF (PRESENT(bmhft)) lbmhft = bmhft
lbmhftd = .FALSE.; IF (PRESENT(bmhftd)) lbmhftd = bmhftd
lipbv = .FALSE.; IF (PRESENT(ipbv)) lipbv = ipbv
@ -1088,78 +1117,85 @@ CONTAINS
IF (llj) THEN
ipot = lj_type
check = .NOT. (llj_charmm .OR. lwilliams .OR. lgoodwin .OR. leam .OR. lquip .OR. lnequip .OR. lbmhft &
.OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lbuckmo .OR. lgp .OR. ltersoff &
check = .NOT. (llj_charmm .OR. lwilliams .OR. lgoodwin .OR. leam .OR. lquip .OR. lnequip .OR. lallegro &
.OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lbuckmo .OR. lgp .OR. ltersoff &
.OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab)
CPASSERT(check)
END IF
IF (llj_charmm) THEN
ipot = lj_charmm_type
check = .NOT. (llj .OR. lwilliams .OR. lgoodwin .OR. leam .OR. lquip .OR. lnequip .OR. lbmhft &
.OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lbuckmo .OR. lgp .OR. ltersoff &
check = .NOT. (llj .OR. lwilliams .OR. lgoodwin .OR. leam .OR. lquip .OR. lnequip .OR. lallegro &
.OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lbuckmo .OR. lgp .OR. ltersoff &
.OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab)
CPASSERT(check)
END IF
IF (lwilliams) THEN
ipot = wl_type
check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. leam .OR. lquip .OR. lnequip .OR. lbmhft &
.OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lbuckmo .OR. lgp .OR. ltersoff &
check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. leam .OR. lquip .OR. lnequip .OR. lallegro &
.OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lbuckmo .OR. lgp .OR. ltersoff &
.OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab)
CPASSERT(check)
END IF
IF (lgoodwin) THEN
ipot = gw_type
check = .NOT. (llj .OR. llj_charmm .OR. lwilliams .OR. leam .OR. lquip .OR. lnequip .OR. lbmhft &
.OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lbuckmo .OR. lgp .OR. ltersoff &
check = .NOT. (llj .OR. llj_charmm .OR. lwilliams .OR. leam .OR. lquip .OR. lnequip .OR. lallegro &
.OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lbuckmo .OR. lgp .OR. ltersoff &
.OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab)
CPASSERT(check)
END IF
IF (leam) THEN
ipot = ea_type
check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. lquip .OR. lnequip .OR. lbmhft &
.OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lbuckmo .OR. lgp .OR. ltersoff &
check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. lquip .OR. lnequip .OR. lallegro &
.OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lbuckmo .OR. lgp .OR. ltersoff &
.OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab)
CPASSERT(check)
END IF
IF (lquip) THEN
ipot = quip_type
check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. leam .OR. lnequip .OR. lbmhft &
.OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lbuckmo .OR. lgp .OR. ltersoff &
check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. leam .OR. lnequip .OR. lallegro &
.OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lbuckmo .OR. lgp .OR. ltersoff &
.OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab)
CPASSERT(check)
END IF
IF (lnequip) THEN
ipot = nequip_type
check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. leam .OR. lquip .OR. lbmhft &
.OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lbuckmo .OR. lgp .OR. ltersoff &
check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. leam .OR. lquip .OR. lallegro &
.OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lbuckmo .OR. lgp .OR. ltersoff &
.OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab)
CPASSERT(check)
END IF
IF (lallegro) THEN
ipot = allegro_type
check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. leam .OR. lquip .OR. lnequip &
.OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lbuckmo .OR. lgp .OR. ltersoff &
.OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab)
CPASSERT(check)
END IF
IF (lbmhft) THEN
ipot = ft_type
check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. leam .OR. lquip .OR. lnequip &
.OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lbuckmo .OR. lgp .OR. ltersoff &
.OR. lallegro .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lbuckmo .OR. lgp .OR. ltersoff &
.OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab)
CPASSERT(check)
END IF
IF (lbmhftd) THEN
ipot = ftd_type
check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. leam .OR. lquip .OR. lnequip &
.OR. lbmhft .OR. lipbv .OR. lbuck4r .OR. lbuckmo .OR. lgp .OR. ltersoff &
.OR. lallegro .OR. lbmhft .OR. lipbv .OR. lbuck4r .OR. lbuckmo .OR. lgp .OR. ltersoff &
.OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab)
CPASSERT(check)
END IF
IF (lipbv) THEN
ipot = ip_type
check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. leam .OR. lquip .OR. lnequip &
.OR. lbmhft .OR. lbmhftd .OR. lbuck4r .OR. lbuckmo .OR. lgp .OR. ltersoff &
.OR. lallegro .OR. lbmhft .OR. lbmhftd .OR. lbuck4r .OR. lbuckmo .OR. lgp .OR. ltersoff &
.OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab)
CPASSERT(check)
END IF
IF (lbuck4r) THEN
ipot = b4_type
check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. leam .OR. lquip .OR. lnequip &
.OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuckmo .OR. lgp .OR. ltersoff &
.OR. lallegro .OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuckmo .OR. lgp .OR. ltersoff &
.OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab)
CPASSERT(check)
END IF
@ -1173,43 +1209,43 @@ CONTAINS
IF (ltersoff) THEN
ipot = tersoff_type
check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. leam .OR. lquip .OR. lnequip &
.OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lgp .OR. lbuckmo &
.OR. lallegro .OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lgp .OR. lbuckmo &
.OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab)
CPASSERT(check)
END IF
IF (lsiepmann) THEN
ipot = siepmann_type
check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. leam .OR. lquip .OR. lnequip &
.OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lgp .OR. lbuckmo &
.OR. lallegro .OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lgp .OR. lbuckmo &
.OR. ltersoff .OR. lgal .OR. lgal21 .OR. ltab)
CPASSERT(check)
END IF
IF (lgal) THEN
ipot = gal_type
check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. leam .OR. lquip .OR. lnequip &
.OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lgp .OR. lbuckmo &
.OR. lallegro .OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lgp .OR. lbuckmo &
.OR. ltersoff .OR. lsiepmann .OR. lgal21 .OR. ltab)
CPASSERT(check)
END IF
IF (lgal21) THEN
ipot = gal21_type
check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. leam .OR. lquip .OR. lnequip &
.OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lgp .OR. lbuckmo &
.OR. lallegro .OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lgp .OR. lbuckmo &
.OR. ltersoff .OR. lsiepmann .OR. lgal .OR. ltab)
CPASSERT(check)
END IF
IF (lgp) THEN
ipot = gp_type
check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. leam .OR. lquip .OR. lnequip &
.OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lgal21 .OR. lbuckmo &
.OR. lallegro .OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lgal21 .OR. lbuckmo &
.OR. ltersoff .OR. lsiepmann .OR. lgal .OR. ltab)
CPASSERT(check)
END IF
IF (ltab) THEN
ipot = tab_type
check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. leam .OR. lquip .OR. lnequip &
.OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lgp .OR. lgal21 .OR. lbuckmo &
.OR. ltersoff .OR. lsiepmann .OR. lgal)
.OR. lallegro .OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lgp .OR. lgal21 &
.OR. lbuckmo .OR. ltersoff .OR. lsiepmann .OR. lgal)
CPASSERT(check)
END IF
@ -1253,6 +1289,8 @@ CONTAINS
CALL pair_potential_quip_create(p%pot(i)%pot%set(std_dim)%quip)
CASE (nequip_type)
CALL pair_potential_nequip_create(p%pot(i)%pot%set(std_dim)%nequip)
CASE (allegro_type)
CALL pair_potential_allegro_create(p%pot(i)%pot%set(std_dim)%allegro)
CASE (ft_type)
CALL pair_potential_bmhft_create(p%pot(i)%pot%set(std_dim)%ft)
CASE (ftd_type)
@ -1716,28 +1754,24 @@ CONTAINS
DEALLOCATE (quip)
END IF
END SUBROUTINE pair_potential_quip_release
! **************************************************************************************************
!> \brief Creates the NEQUIP potential type
!> \param nequip ...
!> \author Teodoro Laino [teo] 11.2005
!> \author Gabriele Tocci 2023
! **************************************************************************************************
SUBROUTINE pair_potential_nequip_create(nequip)
TYPE(nequip_pot_type), POINTER :: nequip
CPASSERT(.NOT. ASSOCIATED(nequip))
ALLOCATE (nequip)
nequip%nequip_file_name = ""
nequip%unit_coords = ""
nequip%unit_forces = ""
nequip%unit_energy = ""
nequip%unit_cell = ""
END SUBROUTINE pair_potential_nequip_create
! **************************************************************************************************
!> \brief Copy two NEQUIP potential type
!> \param nequip_source ...
!> \param nequip_dest ...
!> \author Teodoro Laino [teo] 11.2005
!> \author Gabriele Tocci 2023
! **************************************************************************************************
SUBROUTINE pair_potential_nequip_copy(nequip_source, nequip_dest)
TYPE(nequip_pot_type), POINTER :: nequip_source, nequip_dest
@ -1745,47 +1779,27 @@ CONTAINS
IF (.NOT. ASSOCIATED(nequip_source)) RETURN
IF (ASSOCIATED(nequip_dest)) CALL pair_potential_nequip_release(nequip_dest)
CALL pair_potential_nequip_create(nequip_dest)
nequip_dest%nequip_file_name = nequip_source%nequip_file_name
nequip_dest%nequip_version = nequip_source%nequip_version
nequip_dest%rcutsq = nequip_source%rcutsq
nequip_dest%unit_coords = nequip_source%unit_coords
nequip_dest%unit_coords_val = nequip_source%unit_coords_val
nequip_dest%unit_forces = nequip_source%unit_forces
nequip_dest%unit_forces_val = nequip_source%unit_forces_val
nequip_dest%unit_energy = nequip_source%unit_energy
nequip_dest%unit_energy_val = nequip_source%unit_energy_val
nequip_dest%unit_cell = nequip_source%unit_cell
nequip_dest%unit_cell_val = nequip_source%unit_cell_val
nequip_dest = nequip_source
END SUBROUTINE pair_potential_nequip_copy
! **************************************************************************************************
!> \brief Creates the NEQUIP potential type
!> \param nequip ...
!> \author Teodoro Laino [teo] 11.2005
!> \author Gabriele Tocci 2023
! **************************************************************************************************
SUBROUTINE pair_potential_nequip_clean(nequip)
TYPE(nequip_pot_type), POINTER :: nequip
IF (.NOT. ASSOCIATED(nequip)) RETURN
nequip%nequip_file_name = 'NULL'
nequip%nequip_version = 'NULL'
nequip%rcutsq = 0.0_dp
nequip%unit_energy_val = 0.0_dp
nequip%unit_coords_val = 0.0_dp
nequip%unit_forces_val = 0.0_dp
nequip%unit_cell_val = 0.0_dp
nequip%unit_coords = 'NULL'
nequip%unit_forces = 'NULL'
nequip%unit_energy = 'NULL'
nequip%unit_cell = 'NULL'
nequip = nequip_pot_type()
END SUBROUTINE pair_potential_nequip_clean
! **************************************************************************************************
!> \brief Destroys the NEQUIP potential type
!> \param nequip ...
!> \author Teodoro Laino [teo] 11.2005
!> \author Gabriele Tocci 2023
! **************************************************************************************************
SUBROUTINE pair_potential_nequip_release(nequip)
TYPE(nequip_pot_type), POINTER :: nequip
@ -1795,6 +1809,59 @@ CONTAINS
END IF
END SUBROUTINE pair_potential_nequip_release
! **************************************************************************************************
!> \brief Creates the ALLEGRO potential type
!> \param allegro ...
!> \author Gabriele Tocci 2023
! **************************************************************************************************
SUBROUTINE pair_potential_allegro_create(allegro)
TYPE(allegro_pot_type), POINTER :: allegro
CPASSERT(.NOT. ASSOCIATED(allegro))
ALLOCATE (allegro)
END SUBROUTINE pair_potential_allegro_create
! **************************************************************************************************
!> \brief Copy two ALLEGRO potential type
!> \param allegro_source ...
!> \param allegro_dest ...
!> \author Gabriele Tocci 2023
! **************************************************************************************************
SUBROUTINE pair_potential_allegro_copy(allegro_source, allegro_dest)
TYPE(allegro_pot_type), POINTER :: allegro_source, allegro_dest
IF (.NOT. ASSOCIATED(allegro_source)) RETURN
IF (ASSOCIATED(allegro_dest)) CALL pair_potential_allegro_release(allegro_dest)
CALL pair_potential_allegro_create(allegro_dest)
allegro_dest = allegro_source
END SUBROUTINE pair_potential_allegro_copy
! **************************************************************************************************
!> \brief Creates the ALLEGRO potential type
!> \param allegro ...
!> \author Gabriele Tocci 2023
! **************************************************************************************************
SUBROUTINE pair_potential_allegro_clean(allegro)
TYPE(allegro_pot_type), POINTER :: allegro
IF (.NOT. ASSOCIATED(allegro)) RETURN
allegro = allegro_pot_type()
END SUBROUTINE pair_potential_allegro_clean
! **************************************************************************************************
!> \brief Destroys the ALLEGRO potential type
!> \param allegro ...
!> \author Gabriele Tocci 2023
! **************************************************************************************************
SUBROUTINE pair_potential_allegro_release(allegro)
TYPE(allegro_pot_type), POINTER :: allegro
IF (ASSOCIATED(allegro)) THEN
DEALLOCATE (allegro)
END IF
END SUBROUTINE pair_potential_allegro_release
! **************************************************************************************************
!> \brief Creates the BMHFT (TOSI-FUMI) potential type
!> \param ft ...

64
tests/Fist/regtest-allegro/Allegro_si_MD.inp Normal file
View file

@ -0,0 +1,64 @@
&GLOBAL
PROJECT Si
RUN_TYPE MD
&END GLOBAL
&FORCE_EVAL
&PRINT
&FORCES
&END
&END
METHOD FIST
&MM
&FORCEFIELD
&NONBONDED
&ALLEGRO
ATOMS Si
PARM_FILE_NAME Allegro/si-deployed.pth
UNIT_COORDS angstrom
UNIT_ENERGY eV
UNIT_FORCES eV*angstrom^-1
&END ALLEGRO
&END NONBONDED
&END FORCEFIELD
&POISSON
&EWALD
EWALD_TYPE none
&END EWALD
&END POISSON
&END MM
&SUBSYS
&CELL
ABC 10.861999859992501 10.861999859992501 10.861999859992501
# MULTIPLE_UNIT_CELL 4 4 4
&END CELL
&TOPOLOGY
COORD_FILE_FORMAT XYZ
COORD_FILE_NAME si_input.xyz
# MULTIPLE_UNIT_CELL 4 4 4
&END
&END SUBSYS
&END FORCE_EVAL
&MOTION
&MD
ENSEMBLE NVT
STEPS 0
TIMESTEP 1
TEMPERATURE 300.0
&THERMOSTAT
REGION GLOBAL
TYPE CSVR
&CSVR
TIMECON 100.
&END
&END
&END MD
&PRINT
&FORCES
&EACH
MD 1
&END
UNIT eV*angstrom^-1
&END
&END
&END MOTION

3
tests/Fist/regtest-allegro/TEST_FILES Normal file
View file

@ -0,0 +1,3 @@
# Test of Allegro using libtorch https://pytorch.org/cppdocs/installing.html
Allegro_si_MD.inp 11 1.0E-14 -305.899211744308900
#EOF

66
tests/Fist/regtest-allegro/si_input.xyz Normal file
View file

@ -0,0 +1,66 @@
64
Si 0.10000000 0.00000000 0.00000000
Si 0.10000000 2.71549996 2.71549996
Si 2.71549996 2.71549996 0.00000000
Si 2.71549996 0.00000000 2.71549996
Si 4.07324995 1.35774998 4.07324995
Si 1.35774998 1.35774998 1.35774998
Si 1.35774998 4.07324995 4.07324995
Si 4.07324995 4.07324995 1.35774998
Si 0.00000000 0.00000000 5.43099993
Si 0.00000000 2.71549996 8.14649989
Si 2.71549996 2.71549996 5.43099993
Si 2.71549996 0.00000000 8.14649989
Si 4.07324995 1.35774998 9.50424988
Si 1.35774998 1.35774998 6.78874991
Si 1.35774998 4.07324995 9.50424988
Si 4.07324995 4.07324995 6.78874991
Si 0.00000000 5.43099993 0.00000000
Si 0.00000000 8.14649989 2.71549996
Si 2.71549996 8.14649989 0.00000000
Si 2.71549996 5.43099993 2.71549996
Si 4.07324995 6.78874991 4.07324995
Si 1.35774998 6.78874991 1.35774998
Si 1.35774998 9.50424988 4.07324995
Si 4.07324995 9.50424988 1.35774998
Si 0.00000000 5.43099993 5.43099993
Si 0.00000000 8.14649989 8.14649989
Si 2.71549996 8.14649989 5.43099993
Si 2.71549996 5.43099993 8.14649989
Si 4.07324995 6.78874991 9.50424988
Si 1.35774998 6.78874991 6.78874991
Si 1.35774998 9.50424988 9.50424988
Si 4.07324995 9.50424988 6.78874991
Si 5.43099993 0.00000000 0.00000000
Si 5.43099993 2.71549996 2.71549996
Si 8.14649989 2.71549996 0.00000000
Si 8.14649989 0.00000000 2.71549996
Si 9.50424988 1.35774998 4.07324995
Si 6.78874991 1.35774998 1.35774998
Si 6.78874991 4.07324995 4.07324995
Si 9.50424988 4.07324995 1.35774998
Si 5.43099993 0.00000000 5.43099993
Si 5.43099993 2.71549996 8.14649989
Si 8.14649989 2.71549996 5.43099993
Si 8.14649989 0.00000000 8.14649989
Si 9.50424988 1.35774998 9.50424988
Si 6.78874991 1.35774998 6.78874991
Si 6.78874991 4.07324995 9.50424988
Si 9.50424988 4.07324995 6.78874991
Si 5.43099993 5.43099993 0.00000000
Si 5.43099993 8.14649989 2.71549996
Si 8.14649989 8.14649989 0.00000000
Si 8.14649989 5.43099993 2.71549996
Si 9.50424988 6.78874991 4.07324995
Si 6.78874991 6.78874991 1.35774998
Si 6.78874991 9.50424988 4.07324995
Si 9.50424988 9.50424988 1.35774998
Si 5.43099993 5.43099993 5.43099993
Si 5.43099993 8.14649989 8.14649989
Si 8.14649989 8.14649989 5.43099993
Si 8.14649989 5.43099993 8.14649989
Si 9.50424988 6.78874991 9.50424988
Si 6.78874991 6.78874991 6.78874991
Si 6.78874991 9.50424988 9.50424988
Si 9.60424988 9.50424988 6.78874991

1
tests/TEST_DIRS
View file

@ -338,6 +338,7 @@ Fist/regtest-spgr spglib
Fist/regtest-plumed2 plumed2
Fist/regtest-quip quip
Fist/regtest-nequip libtorch
Fist/regtest-allegro libtorch
Fist/regtest-16
DFTB/regtest-vdw
QS/regtest-tddfpt-force-gapw

4
tools/toolchain/install_cp2k_toolchain.sh
View file

@ -220,7 +220,7 @@ The --with-PKG options follow the rules:
Default = install
--with-libvori Enable libvori for the Voronoi integration (and the BQB compressed trajectory format)
Default = install
--with-libtorch Enable libtorch the machine learning framework needed for NequIP.
--with-libtorch Enable libtorch the machine learning framework needed for NequIP and Allegro
Default = no
FURTHER INSTRUCTIONS
@ -305,7 +305,7 @@ with_spfft="__DONTUSE__"
with_spla="__DONTUSE__"
with_cosma="__INSTALL__"
with_libvori="__INSTALL__"
with_libtorch="__DONTUSE__"
with_libtorch="__INSTALL__"
# for MPI, we try to detect system MPI variant
if (command -v mpiexec > /dev/null 2>&1); then
# check if we are dealing with openmpi, mpich or intelmpi