From ad1d558f05a6ab0da01a15bf5ffbf5615df9441f Mon Sep 17 00:00:00 2001 From: Stefano Battaglia Date: Fri, 10 Jul 2026 09:05:04 +0200 Subject: [PATCH] refactor: Remove OneDFT branding from GauXC interface (#5563) Co-authored-by: Copilot <223556219+Copilot@users.noreply.github.com> --- docs/methods/dft/gauxc.md | 41 +++++---- docs/technologies/libraries.md | 4 +- src/input_cp2k_xc.F | 30 +++---- src/qs_vxc_atom.F | 4 +- src/skala_gpw_functional.F | 14 ++-- src/xc/xc.F | 2 +- src/xc/xc_gauxc_functional.F | 83 +++++++++---------- src/xc/xc_gauxc_interface.F | 26 +++--- ...inp => H2_GAUXC_MODEL_PBE_FORCE_DEBUG.inp} | 4 +- ...np => NH3_GAUXC_MODEL_PBE_FORCE_DEBUG.inp} | 2 +- .../regtest-gauxc-api-debug/TEST_FILES.toml | 4 +- ...ONEDFT_PBE.inp => 1H2_GAUXC_MODEL_PBE.inp} | 2 +- ....inp => 1H2_GAUXC_MODEL_PBE_REFERENCE.inp} | 0 ...ONEDFT_PBE.inp => NH3_GAUXC_MODEL_PBE.inp} | 2 +- ....inp => NH3_GAUXC_MODEL_PBE_REFERENCE.inp} | 2 +- ...PBE_UKS.inp => OH_GAUXC_MODEL_PBE_UKS.inp} | 2 +- tests/QS/regtest-gauxc-api/TEST_FILES.toml | 10 +-- ...E_CDFT.inp => H2_GAUXC_MODEL_PBE_CDFT.inp} | 2 +- ...=> H2_GAUXC_MODEL_PBE_CDFT_CI_NGROUPS.inp} | 2 +- tests/QS/regtest-gauxc-cdft/TEST_FILES.toml | 4 +- .../H2_SKALA_ENERGY_CHUNKED.inp | 2 +- tools/toolchain/README.md | 2 +- tools/toolchain/install_cp2k_toolchain.sh | 2 +- 23 files changed, 121 insertions(+), 125 deletions(-) rename tests/QS/regtest-gauxc-api-debug/{H2_ONEDFT_PBE_FORCE_DEBUG.inp => H2_GAUXC_MODEL_PBE_FORCE_DEBUG.inp} (93%) rename tests/QS/regtest-gauxc-api-debug/{NH3_ONEDFT_PBE_FORCE_DEBUG.inp => NH3_GAUXC_MODEL_PBE_FORCE_DEBUG.inp} (96%) rename tests/QS/regtest-gauxc-api/{1H2_ONEDFT_PBE.inp => 1H2_GAUXC_MODEL_PBE.inp} (96%) rename tests/QS/regtest-gauxc-api/{1H2_ONEDFT_PBE_REFERENCE.inp => 1H2_GAUXC_MODEL_PBE_REFERENCE.inp} (100%) rename tests/QS/regtest-gauxc-api/{NH3_ONEDFT_PBE.inp => NH3_GAUXC_MODEL_PBE.inp} (97%) rename tests/QS/regtest-gauxc-api/{NH3_ONEDFT_PBE_REFERENCE.inp => NH3_GAUXC_MODEL_PBE_REFERENCE.inp} (96%) rename tests/QS/regtest-gauxc-api/{OH_ONEDFT_PBE_UKS.inp => OH_GAUXC_MODEL_PBE_UKS.inp} (96%) rename tests/QS/regtest-gauxc-cdft/{H2_ONEDFT_PBE_CDFT.inp => H2_GAUXC_MODEL_PBE_CDFT.inp} (97%) rename tests/QS/regtest-gauxc-cdft/{H2_ONEDFT_PBE_CDFT_CI_NGROUPS.inp => H2_GAUXC_MODEL_PBE_CDFT_CI_NGROUPS.inp} (98%) diff --git a/docs/methods/dft/gauxc.md b/docs/methods/dft/gauxc.md index 94e1fdf1f5..a16c287f26 100644 --- a/docs/methods/dft/gauxc.md +++ b/docs/methods/dft/gauxc.md @@ -1,9 +1,8 @@ # GauXC [GauXC](https://github.com/wavefunction91/GauXC) provides an external exchange-correlation (XC) -integrator for Quickstep. It can evaluate selected conventional functionals and GauXC OneDFT models, -including SKALA models, through the [GAUXC](#CP2K_INPUT.FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.GAUXC) -section. +integrator for Quickstep. It can evaluate selected conventional functionals and GauXC Skala models +through the [GAUXC](#CP2K_INPUT.FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.GAUXC) section. The CP2K interface currently provides two distinct paths: @@ -29,8 +28,8 @@ a conventional functional evaluated by GauXC: &END XC ``` -A non-`NONE` model selects a GauXC OneDFT model. The model can be a `.fun` file or an installed -model name. The underlying functional is optional in this case and defaults to `PBE`: +A non-`NONE` model selects a GauXC Skala model. The model can be a `.fun` file or an installed model +name. The underlying functional is optional in this case and defaults to `PBE`: ```text &XC @@ -56,10 +55,9 @@ Select the downloaded checkpoint with `MODEL ./skala-1.1.fun`. Alternatively, se [GauXC/Skala model documentation](https://microsoft.github.io/skala/gauxc/c-library.html#download-checkpoint-from-huggingface) for the model interface and available checkpoints. Obtain `.fun` files only from trusted sources. -The molecular-quadrature OneDFT/SKALA path defaults to `GRID SUPERFINE` and -`PRUNING_SCHEME UNPRUNED` unless these settings are provided explicitly. These settings are -recommended for force checks; coarser grids are accuracy settings and should be converged for the -target calculation. +The molecular-quadrature Skala path defaults to `GRID SUPERFINE` and `PRUNING_SCHEME UNPRUNED` +unless these settings are provided explicitly. These settings are recommended for force checks; +coarser grids are accuracy settings and should be converged for the target calculation. ## Molecular-Quadrature Path @@ -89,28 +87,27 @@ It uses a molecular quadrature and must not be used to validate compact periodic neighbor-cell AO blocks, k-points, compact-cell quadrature, and periodic stress tensors require a dedicated periodic GauXC interface. -### OneDFT and SKALA Runtime Controls +### Skala Runtime Controls -`ONEDFT_ATOM_CHUNK_SIZE` controls atom-blocked Torch inference. A positive value selects the number +`MODEL_ATOM_CHUNK_SIZE` controls atom-blocked Torch inference. A positive value selects the number of atoms per block, zero disables chunking, and the default lets GauXC or the `GAUXC_ONEDFT_ATOM_CHUNK_SIZE` environment variable choose the policy. -For MPI calculations, `SKALA_RUNTIME` controls the communicator used for OneDFT/SKALA energy and -potential evaluation. `AUTO` uses the force-evaluation communicator for closed-shell calculations -and a replicated rank-local runtime for open-shell calculations. The corresponding -`ONEDFT_GRADIENT_RUNTIME` setting defaults to a conservative replicated runtime for nuclear -gradients. Select `MPI` only with a GauXC installation that supports distributed OneDFT gradients. +For MPI calculations, `SKALA_RUNTIME` controls the communicator used for Skala energy and potential +evaluation. `AUTO` uses the force-evaluation communicator for closed-shell calculations and a +replicated rank-local runtime for open-shell calculations. The corresponding +`MODEL_GRADIENT_RUNTIME` setting defaults to a conservative replicated runtime for nuclear +gradients. Select `MPI` only with a GauXC installation that supports distributed Skala gradients. ### GAPW and Other Restrictions - Conventional GauXC with `METHOD GAPW` requires all-electron potentials. With pseudopotentials, - `METHOD GAPW` is available only for OneDFT/SKALA-style models and evaluates the molecular + `METHOD GAPW` is available only for Skala-style models and evaluates the molecular AO/valence-density XC term directly. -- OneDFT/SKALA with `METHOD GAPW` and GTH/ECP pseudopotentials currently supports energies only; - forces and molecular virials are unavailable. CP2K's GAPW one-center XC correction is not used on - this path. -- `METHOD GAPW_XC`, NLCC pseudopotentials with OneDFT/SKALA, and non-local `VDW_POTENTIAL` - corrections are not supported by the molecular GauXC path. +- Skala with `METHOD GAPW` and GTH/ECP pseudopotentials currently supports energies only; forces and + molecular virials are unavailable. CP2K's GAPW one-center XC correction is not used on this path. +- `METHOD GAPW_XC`, NLCC pseudopotentials with Skala, and non-local `VDW_POTENTIAL` corrections are + not supported by the molecular GauXC path. - Higher-XC-derivative response and kernel properties are not available through GauXC. Real-time propagation is also unsupported. diff --git a/docs/technologies/libraries.md b/docs/technologies/libraries.md index d32949b522..2e5bf4ebbf 100644 --- a/docs/technologies/libraries.md +++ b/docs/technologies/libraries.md @@ -150,7 +150,7 @@ LIBXC is a library that provides wider choice of XC functionals. GauXC can be used to evaluate selected exchange-correlation functionals through an external integrator. -- Libtorch is required for OneDFT/SKALA support. +- Libtorch is required for Skala support. - Pass `-DCP2K_USE_GAUXC=ON` to CMake to enable GauXC. An MPI-enabled CP2K build requires a GauXC installation built with MPI support. - TorchScript-based GauXC models require a libtorch installation compatible with CP2K's BLAS and @@ -221,7 +221,7 @@ of each atom. ## Torch (PyTorch C++ library) LibTorch is the C++ distribution of PyTorch. CP2K uses it for the NequIP interface and for GauXC -OneDFT/SKALA models. +Skala models. - LibTorch can be downloaded from the [PyTorch installation page](https://pytorch.org/get-started/locally/). diff --git a/src/input_cp2k_xc.F b/src/input_cp2k_xc.F index 9f4b6adbfb..7f93bfe657 100644 --- a/src/input_cp2k_xc.F +++ b/src/input_cp2k_xc.F @@ -1330,10 +1330,10 @@ CONTAINS CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="MODEL", & - description="GauXC OneDFT model name or path. Use NONE for conventional GauXC. "// & + description="GauXC Skala model name or path. Use NONE for conventional GauXC. "// & "MODEL SKALA selects the installed Skala-1.1 model when available; "// & - "other OneDFT models are supplied as .fun files or model names. "// & - "NLCC pseudopotentials are rejected in the molecular GauXC OneDFT/SKALA "// & + "other Skala models are supplied as .fun files or model names. "// & + "NLCC pseudopotentials are rejected in the molecular GauXC Skala "// & "path; use the CP2K-native SKALA grid path for NLCC calculations.", & usage="MODEL SKALA", & default_c_val="NONE") @@ -1341,7 +1341,7 @@ CONTAINS CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="GRID", & - description="Atomic grid size for GauXC. OneDFT/SKALA defaults to SUPERFINE "// & + description="Atomic grid size for GauXC. Skala defaults to SUPERFINE "// & "unless this keyword is set explicitly.", & usage="GRID fine", & enum_c_vals=s2a("FINE", "ULTRAFINE", "SUPERFINE", "GM3", "GM5"), & @@ -1369,7 +1369,7 @@ CONTAINS CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="PRUNING_SCHEME", & - description="Pruning scheme for GauXC. OneDFT/SKALA defaults to UNPRUNED "// & + description="Pruning scheme for GauXC. Skala defaults to UNPRUNED "// & "unless this keyword is set explicitly.", & usage="PRUNING_SCHEME robust", & enum_c_vals=s2a("ROBUST", "TREUTLER", "UNPRUNED"), & @@ -1390,19 +1390,19 @@ CONTAINS CALL keyword_create(keyword, __LOCATION__, name="DEVICE_RUNTIME_FILL_FRACTION", & description="Fraction of currently available GPU memory preallocated by "// & - "a GauXC device runtime. Lower values leave more memory for OneDFT/SKALA "// & + "a GauXC device runtime. Lower values leave more memory for Skala "// & "Torch inference; this keyword is used only with LB_EXECUTION_SPACE DEVICE.", & usage="DEVICE_RUNTIME_FILL_FRACTION 0.1", & default_r_val=0.1_dp) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) - CALL keyword_create(keyword, __LOCATION__, name="ONEDFT_ATOM_CHUNK_SIZE", & - description="Atom chunk size for GauXC OneDFT/SKALA Torch inference. "// & + CALL keyword_create(keyword, __LOCATION__, name="MODEL_ATOM_CHUNK_SIZE", & + description="Atom chunk size for GauXC Skala Torch inference. "// & "A positive value evaluates the Torch model atom block by atom block; "// & "zero disables chunking; the default leaves GauXC's model-specific policy "// & "or the GAUXC_ONEDFT_ATOM_CHUNK_SIZE environment variable in control.", & - usage="ONEDFT_ATOM_CHUNK_SIZE 3", & + usage="MODEL_ATOM_CHUNK_SIZE 3", & default_i_val=-1) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -1484,7 +1484,7 @@ CONTAINS CALL keyword_create(keyword, __LOCATION__, name="NATIVE_GRID_GAPW_DENSITY_PARTITION", & description="Hard/soft one-center density contribution used by METHOD "// & - "GAPW and METHOD GAPW_XC in OneDFT/SKALA atomic-grid corrections. "// & + "GAPW and METHOD GAPW_XC in Skala atomic-grid corrections. "// & "HARD_MINUS_SOFT evaluates the SKALA model on hard and soft atomic "// & "densities separately and adds the GAPW hard-minus-soft correction; this "// & "is the default because it follows CP2K's GAPW XC expression. For "// & @@ -1597,7 +1597,7 @@ CONTAINS CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="SKALA_RUNTIME", & - description="MPI communicator policy for GauXC OneDFT/SKALA. AUTO uses "// & + description="MPI communicator policy for GauXC Skala. AUTO uses "// & "the force-evaluation communicator for closed-shell calculations and a "// & "rank-local replicated runtime for open-shell calculations. MPI forces the "// & "force-evaluation communicator. SELF forces the previous replicated mode.", & @@ -1611,13 +1611,13 @@ CONTAINS CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) - CALL keyword_create(keyword, __LOCATION__, name="ONEDFT_GRADIENT_RUNTIME", & - description="MPI communicator policy for GauXC OneDFT/SKALA nuclear gradients. "// & + CALL keyword_create(keyword, __LOCATION__, name="MODEL_GRADIENT_RUNTIME", & + description="MPI communicator policy for GauXC Skala nuclear gradients. "// & "AUTO keeps the conservative rank-local gradient runtime when energy/VXC uses "// & "the MPI communicator. MPI uses the force-evaluation communicator for gradients "// & - "and requires GauXC support for distributed OneDFT/SKALA gradients. SELF forces "// & + "and requires GauXC support for distributed Skala gradients. SELF forces "// & "rank-local replicated gradient runtimes.", & - usage="ONEDFT_GRADIENT_RUNTIME AUTO", & + usage="MODEL_GRADIENT_RUNTIME AUTO", & enum_c_vals=s2a("AUTO", "MPI", "SELF"), & enum_i_vals=[1, 2, 3], & enum_desc=s2a("Conservative replicated gradient runtime (default)", & diff --git a/src/qs_vxc_atom.F b/src/qs_vxc_atom.F index 0a09fbc56d..77ca466195 100644 --- a/src/qs_vxc_atom.F +++ b/src/qs_vxc_atom.F @@ -45,7 +45,7 @@ MODULE qs_vxc_atom skala_gapw_density_partition_hard_only,& skala_gapw_density_partition_none,& skala_gapw_density_partition_soft_only,& - xc_section_uses_onedft_model + xc_section_uses_gauxc_model USE util, ONLY: get_limit USE virial_types, ONLY: virial_type USE xc_atom, ONLY: fill_rho_set,& @@ -207,7 +207,7 @@ CONTAINS xc_fun_section => section_vals_get_subs_vals(my_xc_section, "XC_FUNCTIONAL") CALL section_vals_val_get(xc_fun_section, "_SECTION_PARAMETERS_", & i_val=myfun) - skala_atom_grid = xc_section_uses_onedft_model(my_xc_section) + skala_atom_grid = xc_section_uses_gauxc_model(my_xc_section) gapw_density_partition = skala_gapw_density_partition_hard_minus_soft IF (skala_atom_grid) THEN gapw_density_partition = native_skala_gapw_density_partition(my_xc_section) diff --git a/src/skala_gpw_functional.F b/src/skala_gpw_functional.F index b2d34eb602..ea71c9ead5 100644 --- a/src/skala_gpw_functional.F +++ b/src/skala_gpw_functional.F @@ -76,7 +76,7 @@ MODULE skala_gpw_functional PUBLIC :: ensure_native_skala_grid_scope, get_gauxc_section, skala_gapw_atom_vxc_of_r, & native_skala_gapw_density_partition, skala_gpw_eval, skala_gpw_exc_density, & - xc_section_uses_native_skala_grid, xc_section_uses_onedft_model + xc_section_uses_native_skala_grid, xc_section_uses_gauxc_model TYPE(skala_torch_model_type), SAVE :: cached_model CHARACTER(len=default_path_length), SAVE :: cached_model_path = "" @@ -109,27 +109,27 @@ CONTAINS END FUNCTION xc_section_uses_native_skala_grid ! ************************************************************************************************** -!> \brief Return true if the GAUXC subsection requests a OneDFT/SKALA-style model. +!> \brief Return true if the GAUXC subsection requests a Skala-style model. !> \param xc_section ... !> \return ... ! ************************************************************************************************** - FUNCTION xc_section_uses_onedft_model(xc_section) RESULT(uses_onedft_model) + FUNCTION xc_section_uses_gauxc_model(xc_section) RESULT(uses_gauxc_model) TYPE(section_vals_type), INTENT(IN), POINTER :: xc_section - LOGICAL :: uses_onedft_model + LOGICAL :: uses_gauxc_model CHARACTER(len=default_path_length) :: model_key, model_name TYPE(section_vals_type), POINTER :: gauxc_section - uses_onedft_model = .FALSE. + uses_gauxc_model = .FALSE. gauxc_section => get_gauxc_section(xc_section) IF (ASSOCIATED(gauxc_section)) THEN CALL section_vals_val_get(gauxc_section, "MODEL", c_val=model_name) model_key = ADJUSTL(model_name) CALL uppercase(model_key) - uses_onedft_model = (TRIM(model_key) /= "" .AND. TRIM(model_key) /= "NONE") + uses_gauxc_model = (TRIM(model_key) /= "" .AND. TRIM(model_key) /= "NONE") END IF - END FUNCTION xc_section_uses_onedft_model + END FUNCTION xc_section_uses_gauxc_model ! ************************************************************************************************** !> \brief Return the hard/soft GAPW one-center density partition for native SKALA. diff --git a/src/xc/xc.F b/src/xc/xc.F index 490ac7581c..dde7ee5893 100644 --- a/src/xc/xc.F +++ b/src/xc/xc.F @@ -81,7 +81,7 @@ MODULE xc LOGICAL, PRIVATE, PARAMETER :: debug_this_module = .TRUE. CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'xc' CHARACTER(len=*), PARAMETER, PRIVATE :: gauxc_high_deriv_message = & - "Response and kernel properties with GauXC/OneDFT/SKALA require higher XC derivatives, "// & + "Response and kernel properties with GauXC/Skala require higher XC derivatives, "// & "which are not implemented. Use a native CP2K XC functional or disable the coupled XC kernel." CONTAINS diff --git a/src/xc/xc_gauxc_functional.F b/src/xc/xc_gauxc_functional.F index 38148471c6..3c12631d2f 100644 --- a/src/xc/xc_gauxc_functional.F +++ b/src/xc/xc_gauxc_functional.F @@ -85,11 +85,11 @@ MODULE xc_gauxc_functional CONTAINS ! ************************************************************************************************** -!> \brief Set the GauXC OneDFT atom chunk environment knob when the CP2K keyword is explicit. +!> \brief Set the GauXC Skala atom chunk environment knob when the CP2K keyword is explicit. !> \param atom_chunk_size ... !> \param is_explicit ... ! ************************************************************************************************** - SUBROUTINE set_gauxc_onedft_atom_chunk_env(atom_chunk_size, is_explicit) + SUBROUTINE set_gauxc_model_atom_chunk_env(atom_chunk_size, is_explicit) INTEGER, INTENT(IN) :: atom_chunk_size LOGICAL, INTENT(IN) :: is_explicit @@ -109,9 +109,9 @@ CONTAINS END IF IF (ierr /= 0_c_int) THEN CALL cp_abort(__LOCATION__, & - "Could not set GAUXC_ONEDFT_ATOM_CHUNK_SIZE for GauXC OneDFT/SKALA.") + "Could not set GAUXC_ONEDFT_ATOM_CHUNK_SIZE for GauXC Skala.") END IF - END SUBROUTINE set_gauxc_onedft_atom_chunk_env + END SUBROUTINE set_gauxc_model_atom_chunk_env ! ************************************************************************************************** !> \brief ... @@ -908,14 +908,14 @@ CONTAINS IF (TRIM(model_key) == "NONE" .OR. TRIM(model_key) == "") THEN reference = "Functional computed by GauXC (underlying: "//TRIM(xc_fun_name)//")" ELSE - reference = "Functional computed by GauXC OneDFT model "//TRIM(model_name) + reference = "Functional computed by GauXC Skala model "//TRIM(model_name) END IF END IF IF (PRESENT(shortform)) THEN IF (TRIM(model_key) == "NONE" .OR. TRIM(model_key) == "") THEN shortform = "GAUXC ("//TRIM(xc_fun_name)//")" ELSE - shortform = "GAUXC OneDFT" + shortform = "GAUXC Skala" END IF END IF IF (PRESENT(needs)) THEN @@ -961,16 +961,15 @@ CONTAINS REAL(KIND=dp), PARAMETER :: gapw_fd_gradient_dx = 1.0E-4_dp CHARACTER(len=default_path_length) :: model_key, model_name, output_path - CHARACTER(len=default_string_length) :: grid_key, grid_type, int_exec_space, lb_exec_space, & - lwd_kernel, onedft_gradient_runtime, onedft_gradient_runtime_key, pruning_key, & - pruning_scheme, radial_quadrature, skala_runtime, skala_runtime_key, xc_fun_name - INTEGER :: batch_size, env_status, img, ispin, & - natom, nimages, nspins, & - onedft_atom_chunk_size - LOGICAL :: do_kpoints, gapw_method, gapw_paw_pseudopotentials, gapw_pseudopotentials, & - grid_explicit, hdf5_output, is_periodic, molecular_virial, molecular_virial_debug, & - need_xc_gradient, onedft_atom_chunk_size_explicit, periodic_reference, pruning_explicit, & - use_fd_gradient, use_gradient_mpi_runtime, use_gradient_self_runtime, use_onedft, & + CHARACTER(len=default_string_length) :: gradient_runtime, gradient_runtime_key, grid_key, & + grid_type, int_exec_space, lb_exec_space, lwd_kernel, pruning_key, pruning_scheme, & + radial_quadrature, skala_runtime, skala_runtime_key, xc_fun_name + INTEGER :: atom_chunk_size, batch_size, env_status, & + img, ispin, natom, nimages, nspins + LOGICAL :: atom_chunk_size_explicit, do_kpoints, gapw_method, gapw_paw_pseudopotentials, & + gapw_pseudopotentials, grid_explicit, hdf5_output, is_periodic, molecular_virial, & + molecular_virial_debug, need_xc_gradient, periodic_reference, pruning_explicit, & + use_fd_gradient, use_gauxc_model, use_gradient_mpi_runtime, use_gradient_self_runtime, & use_self_runtime, use_skala_model, write_hdf5_output REAL(KIND=dp) :: device_runtime_fill_fraction, & molecular_virial_debug_dx @@ -1095,9 +1094,9 @@ CONTAINS r_val=device_runtime_fill_fraction) CALL section_vals_val_get( & gauxc_functional_section, & - "ONEDFT_ATOM_CHUNK_SIZE", & - i_val=onedft_atom_chunk_size, & - explicit=onedft_atom_chunk_size_explicit) + "MODEL_ATOM_CHUNK_SIZE", & + i_val=atom_chunk_size, & + explicit=atom_chunk_size_explicit) CALL section_vals_val_get( & gauxc_functional_section, & "PERIODIC_REFERENCE", & @@ -1132,8 +1131,8 @@ CONTAINS c_val=skala_runtime) CALL section_vals_val_get( & gauxc_functional_section, & - "ONEDFT_GRADIENT_RUNTIME", & - c_val=onedft_gradient_runtime) + "MODEL_GRADIENT_RUNTIME", & + c_val=gradient_runtime) CALL section_vals_val_get( & gauxc_functional_section, & "OUTPUT_PATH", & @@ -1143,23 +1142,23 @@ CONTAINS CALL uppercase(model_key) skala_runtime_key = ADJUSTL(skala_runtime) CALL uppercase(skala_runtime_key) - onedft_gradient_runtime_key = ADJUSTL(onedft_gradient_runtime) - CALL uppercase(onedft_gradient_runtime_key) - use_onedft = (TRIM(model_key) /= "" .AND. TRIM(model_key) /= "NONE") + gradient_runtime_key = ADJUSTL(gradient_runtime) + CALL uppercase(gradient_runtime_key) + use_gauxc_model = (TRIM(model_key) /= "" .AND. TRIM(model_key) /= "NONE") use_skala_model = (INDEX(TRIM(model_key), "SKALA") > 0) - IF (gapw_pseudopotentials .AND. .NOT. use_onedft) THEN + IF (gapw_pseudopotentials .AND. .NOT. use_gauxc_model) THEN CALL cp_abort(__LOCATION__, & "GauXC with METHOD GAPW/GAPW_XC and pseudopotentials is supported only for "// & - "OneDFT/SKALA-style models that replace the molecular XC term. "// & + "Skala-style models that replace the molecular XC term. "// & "Use POTENTIAL ALL for local/semi-local GauXC GAPW validation or METHOD GPW "// & "with pseudopotentials.") END IF - IF (gapw_pseudopotentials .AND. use_onedft .AND. .NOT. dft_control%qs_control%gapw_xc .AND. & + IF (gapw_pseudopotentials .AND. use_gauxc_model .AND. .NOT. dft_control%qs_control%gapw_xc .AND. & .NOT. gapw_paw_pseudopotentials .AND. para_env%mepos == 0 .AND. ASSOCIATED(scf_env)) THEN IF (scf_env%iter_count == 1) THEN CALL cp_warn( & __LOCATION__, & - "GauXC OneDFT/SKALA with METHOD GAPW and GPW_TYPE pseudopotentials evaluates "// & + "GauXC Skala with METHOD GAPW and GPW_TYPE pseudopotentials evaluates "// & "the XC term directly on the molecular AO/valence density; no GAPW one-center "// & "XC correction is used for those regular-grid kinds.") END IF @@ -1168,9 +1167,9 @@ CONTAINS CALL cp_abort(__LOCATION__, & "GAUXC%DEVICE_RUNTIME_FILL_FRACTION must be > 0 and <= 1.") END IF - IF (onedft_atom_chunk_size < -1) THEN + IF (atom_chunk_size < -1) THEN CALL cp_abort(__LOCATION__, & - "GAUXC%ONEDFT_ATOM_CHUNK_SIZE must be -1, zero, or positive.") + "GAUXC%MODEL_ATOM_CHUNK_SIZE must be -1, zero, or positive.") END IF IF (molecular_virial_debug) THEN IF (molecular_virial_debug_dx <= 0.0_dp) THEN @@ -1192,16 +1191,16 @@ CONTAINS END IF END IF END IF - IF (use_onedft) THEN + IF (use_gauxc_model) THEN IF (has_nlcc(qs_kind_set)) THEN CALL cp_abort(__LOCATION__, & - "GauXC OneDFT/SKALA with NLCC pseudopotentials is not implemented. "// & + "GauXC Skala with NLCC pseudopotentials is not implemented. "// & "The frozen core density would need a SKALA-consistent feature definition.") END IF END IF - IF (use_onedft) THEN - CALL set_gauxc_onedft_atom_chunk_env( & - onedft_atom_chunk_size, onedft_atom_chunk_size_explicit) + IF (use_gauxc_model) THEN + CALL set_gauxc_model_atom_chunk_env( & + atom_chunk_size, atom_chunk_size_explicit) IF (.NOT. grid_explicit) grid_type = "SUPERFINE" IF (.NOT. pruning_explicit) pruning_scheme = "UNPRUNED" @@ -1213,7 +1212,7 @@ CONTAINS (TRIM(grid_key) /= "SUPERFINE" .OR. TRIM(pruning_key) /= "UNPRUNED")) THEN CALL cp_warn( & __LOCATION__, & - "GauXC OneDFT/SKALA nuclear gradients are sensitive to the GauXC molecular grid. "// & + "GauXC Skala nuclear gradients are sensitive to the GauXC molecular grid. "// & "Use GRID SUPERFINE and PRUNING_SCHEME UNPRUNED for quantitative force checks.") END IF IF (TRIM(model_key) == "SKALA") THEN @@ -1234,18 +1233,18 @@ CONTAINS CALL cp_abort(__LOCATION__, "Unknown GAUXC%SKALA_RUNTIME value.") END SELECT IF (.NOT. use_skala_model) use_self_runtime = .FALSE. - SELECT CASE (TRIM(onedft_gradient_runtime_key)) + SELECT CASE (TRIM(gradient_runtime_key)) CASE ("AUTO", "SELF") use_gradient_mpi_runtime = .FALSE. - use_gradient_self_runtime = need_xc_gradient .AND. use_onedft .AND. & + use_gradient_self_runtime = need_xc_gradient .AND. use_gauxc_model .AND. & para_env%num_pe > 1 .AND. .NOT. use_self_runtime CASE ("MPI") - use_gradient_mpi_runtime = need_xc_gradient .AND. use_onedft .AND. para_env%num_pe > 1 + use_gradient_mpi_runtime = need_xc_gradient .AND. use_gauxc_model .AND. para_env%num_pe > 1 use_gradient_self_runtime = .FALSE. CASE DEFAULT - CALL cp_abort(__LOCATION__, "Unknown GAUXC%ONEDFT_GRADIENT_RUNTIME value.") + CALL cp_abort(__LOCATION__, "Unknown GAUXC%MODEL_GRADIENT_RUNTIME value.") END SELECT - IF (.NOT. use_onedft) THEN + IF (.NOT. use_gauxc_model) THEN use_gradient_mpi_runtime = .FALSE. use_gradient_self_runtime = .FALSE. END IF @@ -1344,7 +1343,7 @@ CONTAINS CALL gauxc_check_status(gauxc_status) IF (use_gradient_self_runtime) THEN - ! Upstream GauXC does not yet support OneDFT/SKALA nuclear gradients + ! Upstream GauXC does not yet support Skala nuclear gradients ! on an MPI runtime. Keep the energy/VXC path on the normal MPI ! runtime and use an isolated runtime only for the replicated gradient. gauxc_gradient_grid_result = gauxc_create_grid( & diff --git a/src/xc/xc_gauxc_interface.F b/src/xc/xc_gauxc_interface.F index a111b32740..ed1356ebde 100644 --- a/src/xc/xc_gauxc_interface.F +++ b/src/xc/xc_gauxc_interface.F @@ -733,7 +733,7 @@ CONTAINS #ifdef __GAUXC CHARACTER(len=default_path_length) :: model_key - LOGICAL :: use_onedft + LOGICAL :: use_gauxc_model #ifdef GAUXC_HAS_ONEDFT REAL(c_double), ALLOCATABLE, DIMENSION(:, :) :: density_zeta_zero #if defined (__HAS_IEEE_EXCEPTIONS) @@ -742,11 +742,11 @@ CONTAINS INTEGER :: omp_max_threads_restore #endif - use_onedft = .FALSE. + use_gauxc_model = .FALSE. IF (PRESENT(model)) THEN model_key = ADJUSTL(model) CALL uppercase(model_key) - use_onedft = (TRIM(model_key) /= "" .AND. TRIM(model_key) /= "NONE") + use_gauxc_model = (TRIM(model_key) /= "" .AND. TRIM(model_key) /= "NONE") END IF IF (.NOT. ALLOCATED(res%vxc_scalar)) THEN @@ -756,11 +756,11 @@ CONTAINS END IF res%vxc_scalar = 0._dp - IF (use_onedft) THEN + IF (use_gauxc_model) THEN #ifndef GAUXC_HAS_ONEDFT - CPABORT("GauXC lacks OneDFT support") + CPABORT("GauXC lacks Skala support") #else - ! OneDFT may change the OpenMP team size for later parallel regions. + ! Skala may change the OpenMP team size for later parallel regions. ! Restore max threads only; omp_get_num_threads() is 1 here. omp_max_threads_restore = omp_get_max_threads() #if defined (__HAS_IEEE_EXCEPTIONS) @@ -811,7 +811,7 @@ CONTAINS IF (nspins == 1) THEN ! xmat factor 2 is applied by both CP2K and GauXC ! "unapply" it here to even things back out. - ! This is NOT necessary in the OneDFT branch. + ! This is NOT necessary in the Skala branch. density_scalar = 0.5_dp*density_scalar CALL gauxc_integrator_eval_exc_vxc_rks( & status%status, & @@ -882,7 +882,7 @@ CONTAINS #ifdef __GAUXC CHARACTER(len=default_path_length) :: model_key - LOGICAL :: use_onedft + LOGICAL :: use_gauxc_model #ifdef GAUXC_HAS_ONEDFT REAL(c_double), ALLOCATABLE, DIMENSION(:, :) :: density_zeta_zero #if defined (__HAS_IEEE_EXCEPTIONS) @@ -894,18 +894,18 @@ CONTAINS ALLOCATE (res%exc_grad(3*natom)) res%exc_grad = 0._dp - use_onedft = .FALSE. + use_gauxc_model = .FALSE. IF (PRESENT(model)) THEN model_key = ADJUSTL(model) CALL uppercase(model_key) - use_onedft = (TRIM(model_key) /= "" .AND. TRIM(model_key) /= "NONE") + use_gauxc_model = (TRIM(model_key) /= "" .AND. TRIM(model_key) /= "NONE") END IF - IF (use_onedft) THEN + IF (use_gauxc_model) THEN #ifndef GAUXC_HAS_ONEDFT - CPABORT("GauXC lacks OneDFT support") + CPABORT("GauXC lacks Skala support") #else - ! OneDFT may change the OpenMP team size for later parallel regions. + ! Skala may change the OpenMP team size for later parallel regions. ! Restore max threads only; omp_get_num_threads() is 1 here. omp_max_threads_restore = omp_get_max_threads() #if defined (__HAS_IEEE_EXCEPTIONS) diff --git a/tests/QS/regtest-gauxc-api-debug/H2_ONEDFT_PBE_FORCE_DEBUG.inp b/tests/QS/regtest-gauxc-api-debug/H2_GAUXC_MODEL_PBE_FORCE_DEBUG.inp similarity index 93% rename from tests/QS/regtest-gauxc-api-debug/H2_ONEDFT_PBE_FORCE_DEBUG.inp rename to tests/QS/regtest-gauxc-api-debug/H2_GAUXC_MODEL_PBE_FORCE_DEBUG.inp index c431d3eb49..5608eba209 100644 --- a/tests/QS/regtest-gauxc-api-debug/H2_ONEDFT_PBE_FORCE_DEBUG.inp +++ b/tests/QS/regtest-gauxc-api-debug/H2_GAUXC_MODEL_PBE_FORCE_DEBUG.inp @@ -1,6 +1,6 @@ &GLOBAL PRINT_LEVEL LOW - PROJECT_NAME H2_ONEDFT_PBE_FORCE_DEBUG + PROJECT_NAME H2_GAUXC_MODEL_PBE_FORCE_DEBUG RUN_TYPE DEBUG &END GLOBAL @@ -43,7 +43,7 @@ &GAUXC GRID FINE MODEL PBE - ONEDFT_GRADIENT_RUNTIME SELF + MODEL_GRADIENT_RUNTIME SELF PERIODIC_REFERENCE T PRUNING_SCHEME ROBUST &END GAUXC diff --git a/tests/QS/regtest-gauxc-api-debug/NH3_ONEDFT_PBE_FORCE_DEBUG.inp b/tests/QS/regtest-gauxc-api-debug/NH3_GAUXC_MODEL_PBE_FORCE_DEBUG.inp similarity index 96% rename from tests/QS/regtest-gauxc-api-debug/NH3_ONEDFT_PBE_FORCE_DEBUG.inp rename to tests/QS/regtest-gauxc-api-debug/NH3_GAUXC_MODEL_PBE_FORCE_DEBUG.inp index e11a3915ca..a3743ff54f 100644 --- a/tests/QS/regtest-gauxc-api-debug/NH3_ONEDFT_PBE_FORCE_DEBUG.inp +++ b/tests/QS/regtest-gauxc-api-debug/NH3_GAUXC_MODEL_PBE_FORCE_DEBUG.inp @@ -1,6 +1,6 @@ &GLOBAL PRINT_LEVEL LOW - PROJECT_NAME NH3_ONEDFT_PBE_FORCE_DEBUG + PROJECT_NAME NH3_GAUXC_MODEL_PBE_FORCE_DEBUG RUN_TYPE DEBUG &END GLOBAL diff --git a/tests/QS/regtest-gauxc-api-debug/TEST_FILES.toml b/tests/QS/regtest-gauxc-api-debug/TEST_FILES.toml index 9583a74b65..e3234ccc27 100644 --- a/tests/QS/regtest-gauxc-api-debug/TEST_FILES.toml +++ b/tests/QS/regtest-gauxc-api-debug/TEST_FILES.toml @@ -1,2 +1,2 @@ -"H2_ONEDFT_PBE_FORCE_DEBUG.inp" = [{matcher="DEBUG_force_sum", tol=5e-5, ref=0.0}] -"NH3_ONEDFT_PBE_FORCE_DEBUG.inp" = [{matcher="DEBUG_force_sum", tol=5e-5, ref=0.0}] +"H2_GAUXC_MODEL_PBE_FORCE_DEBUG.inp" = [{matcher="DEBUG_force_sum", tol=5e-5, ref=0.0}] +"NH3_GAUXC_MODEL_PBE_FORCE_DEBUG.inp" = [{matcher="DEBUG_force_sum", tol=5e-5, ref=0.0}] diff --git a/tests/QS/regtest-gauxc-api/1H2_ONEDFT_PBE.inp b/tests/QS/regtest-gauxc-api/1H2_GAUXC_MODEL_PBE.inp similarity index 96% rename from tests/QS/regtest-gauxc-api/1H2_ONEDFT_PBE.inp rename to tests/QS/regtest-gauxc-api/1H2_GAUXC_MODEL_PBE.inp index 9af145a3a1..a2a6b62d37 100644 --- a/tests/QS/regtest-gauxc-api/1H2_ONEDFT_PBE.inp +++ b/tests/QS/regtest-gauxc-api/1H2_GAUXC_MODEL_PBE.inp @@ -1,6 +1,6 @@ &GLOBAL PRINT_LEVEL LOW - PROJECT_NAME 1H2_ONEDFT_PBE + PROJECT_NAME 1H2_GAUXC_MODEL_PBE RUN_TYPE ENERGY &END GLOBAL diff --git a/tests/QS/regtest-gauxc-api/1H2_ONEDFT_PBE_REFERENCE.inp b/tests/QS/regtest-gauxc-api/1H2_GAUXC_MODEL_PBE_REFERENCE.inp similarity index 100% rename from tests/QS/regtest-gauxc-api/1H2_ONEDFT_PBE_REFERENCE.inp rename to tests/QS/regtest-gauxc-api/1H2_GAUXC_MODEL_PBE_REFERENCE.inp diff --git a/tests/QS/regtest-gauxc-api/NH3_ONEDFT_PBE.inp b/tests/QS/regtest-gauxc-api/NH3_GAUXC_MODEL_PBE.inp similarity index 97% rename from tests/QS/regtest-gauxc-api/NH3_ONEDFT_PBE.inp rename to tests/QS/regtest-gauxc-api/NH3_GAUXC_MODEL_PBE.inp index dc22bbc9a4..c7137ba782 100644 --- a/tests/QS/regtest-gauxc-api/NH3_ONEDFT_PBE.inp +++ b/tests/QS/regtest-gauxc-api/NH3_GAUXC_MODEL_PBE.inp @@ -1,6 +1,6 @@ &GLOBAL PRINT_LEVEL LOW - PROJECT_NAME NH3_ONEDFT_PBE + PROJECT_NAME NH3_GAUXC_MODEL_PBE RUN_TYPE ENERGY &END GLOBAL diff --git a/tests/QS/regtest-gauxc-api/NH3_ONEDFT_PBE_REFERENCE.inp b/tests/QS/regtest-gauxc-api/NH3_GAUXC_MODEL_PBE_REFERENCE.inp similarity index 96% rename from tests/QS/regtest-gauxc-api/NH3_ONEDFT_PBE_REFERENCE.inp rename to tests/QS/regtest-gauxc-api/NH3_GAUXC_MODEL_PBE_REFERENCE.inp index 95712440de..9e78eb8200 100644 --- a/tests/QS/regtest-gauxc-api/NH3_ONEDFT_PBE_REFERENCE.inp +++ b/tests/QS/regtest-gauxc-api/NH3_GAUXC_MODEL_PBE_REFERENCE.inp @@ -1,6 +1,6 @@ &GLOBAL PRINT_LEVEL LOW - PROJECT_NAME NH3_ONEDFT_PBE_REFERENCE + PROJECT_NAME NH3_GAUXC_MODEL_PBE_REFERENCE RUN_TYPE ENERGY &END GLOBAL diff --git a/tests/QS/regtest-gauxc-api/OH_ONEDFT_PBE_UKS.inp b/tests/QS/regtest-gauxc-api/OH_GAUXC_MODEL_PBE_UKS.inp similarity index 96% rename from tests/QS/regtest-gauxc-api/OH_ONEDFT_PBE_UKS.inp rename to tests/QS/regtest-gauxc-api/OH_GAUXC_MODEL_PBE_UKS.inp index d8fb20f645..a430cc2f43 100644 --- a/tests/QS/regtest-gauxc-api/OH_ONEDFT_PBE_UKS.inp +++ b/tests/QS/regtest-gauxc-api/OH_GAUXC_MODEL_PBE_UKS.inp @@ -1,6 +1,6 @@ &GLOBAL PRINT_LEVEL LOW - PROJECT_NAME OH_ONEDFT_PBE_UKS + PROJECT_NAME OH_GAUXC_MODEL_PBE_UKS RUN_TYPE ENERGY &END GLOBAL diff --git a/tests/QS/regtest-gauxc-api/TEST_FILES.toml b/tests/QS/regtest-gauxc-api/TEST_FILES.toml index 13ef688a1c..c03ead6223 100644 --- a/tests/QS/regtest-gauxc-api/TEST_FILES.toml +++ b/tests/QS/regtest-gauxc-api/TEST_FILES.toml @@ -1,7 +1,7 @@ -"1H2_ONEDFT_PBE_REFERENCE.inp" = [{matcher="E_total", tol=1e-10, ref=-1.163125608332391}] +"1H2_GAUXC_MODEL_PBE_REFERENCE.inp" = [{matcher="E_total", tol=1e-10, ref=-1.163125608332391}] "1H2_GAUXC_PBE.inp" = [{matcher="E_total", tol=1e-10, ref=-1.163121772046629}] -"1H2_ONEDFT_PBE.inp" = [{matcher="E_total", tol=1e-10, ref=-1.163121899608445}] -"NH3_ONEDFT_PBE_REFERENCE.inp" = [{matcher="E_total", tol=1e-9, ref=-11.722432805445091}] -"NH3_ONEDFT_PBE.inp" = [{matcher="E_total", tol=1e-9, ref=-11.722558568119791}] -"OH_ONEDFT_PBE_UKS.inp" = [{matcher="E_total", tol=5e-6, ref=-16.541584062034670}] +"1H2_GAUXC_MODEL_PBE.inp" = [{matcher="E_total", tol=1e-10, ref=-1.163121899608445}] +"NH3_GAUXC_MODEL_PBE_REFERENCE.inp" = [{matcher="E_total", tol=1e-9, ref=-11.722432805445091}] +"NH3_GAUXC_MODEL_PBE.inp" = [{matcher="E_total", tol=1e-9, ref=-11.722558568119791}] +"OH_GAUXC_MODEL_PBE_UKS.inp" = [{matcher="E_total", tol=5e-6, ref=-16.541584062034670}] "CH4_DIMER_GAUXC_PBE_D3.inp" = [{matcher="M033", tol=1e-14, ref=-0.00355123783846}] diff --git a/tests/QS/regtest-gauxc-cdft/H2_ONEDFT_PBE_CDFT.inp b/tests/QS/regtest-gauxc-cdft/H2_GAUXC_MODEL_PBE_CDFT.inp similarity index 97% rename from tests/QS/regtest-gauxc-cdft/H2_ONEDFT_PBE_CDFT.inp rename to tests/QS/regtest-gauxc-cdft/H2_GAUXC_MODEL_PBE_CDFT.inp index 4f74aaa41f..cd6efbdec7 100644 --- a/tests/QS/regtest-gauxc-cdft/H2_ONEDFT_PBE_CDFT.inp +++ b/tests/QS/regtest-gauxc-cdft/H2_GAUXC_MODEL_PBE_CDFT.inp @@ -1,6 +1,6 @@ &GLOBAL PRINT_LEVEL MEDIUM - PROJECT_NAME H2_ONEDFT_PBE_CDFT + PROJECT_NAME H2_GAUXC_MODEL_PBE_CDFT RUN_TYPE ENERGY &END GLOBAL diff --git a/tests/QS/regtest-gauxc-cdft/H2_ONEDFT_PBE_CDFT_CI_NGROUPS.inp b/tests/QS/regtest-gauxc-cdft/H2_GAUXC_MODEL_PBE_CDFT_CI_NGROUPS.inp similarity index 98% rename from tests/QS/regtest-gauxc-cdft/H2_ONEDFT_PBE_CDFT_CI_NGROUPS.inp rename to tests/QS/regtest-gauxc-cdft/H2_GAUXC_MODEL_PBE_CDFT_CI_NGROUPS.inp index f0d5d57514..9b183de26c 100644 --- a/tests/QS/regtest-gauxc-cdft/H2_ONEDFT_PBE_CDFT_CI_NGROUPS.inp +++ b/tests/QS/regtest-gauxc-cdft/H2_GAUXC_MODEL_PBE_CDFT_CI_NGROUPS.inp @@ -1,6 +1,6 @@ &GLOBAL PRINT_LEVEL MEDIUM - PROJECT_NAME H2_ONEDFT_PBE_CDFT_CI_NGROUPS + PROJECT_NAME H2_GAUXC_MODEL_PBE_CDFT_CI_NGROUPS RUN_TYPE ENERGY &END GLOBAL diff --git a/tests/QS/regtest-gauxc-cdft/TEST_FILES.toml b/tests/QS/regtest-gauxc-cdft/TEST_FILES.toml index 9810700a1d..3bd87ffe71 100644 --- a/tests/QS/regtest-gauxc-cdft/TEST_FILES.toml +++ b/tests/QS/regtest-gauxc-cdft/TEST_FILES.toml @@ -1,11 +1,11 @@ "H2_PBE_CDFT_REFERENCE.inp" = [{matcher="E_total", tol=1e-9, ref=-1.157232743213941}, {matcher="M071", tol=1e-8, ref=0.197625731046}] -"H2_ONEDFT_PBE_CDFT.inp" = [{matcher="E_total", tol=1e-9, ref=-1.157229554329094}, +"H2_GAUXC_MODEL_PBE_CDFT.inp" = [{matcher="E_total", tol=1e-9, ref=-1.157229554329094}, {matcher="M071", tol=1e-8, ref=0.197624070585}] "H2_SKALA_CDFT.inp" = [{matcher="M071", tol=1e-3, ref=0.216557647288}] "H2_GAPW_SKALA_CDFT.inp" = [{matcher="M071", tol=1e-3, ref=0.217417757774}] "H2_PBE_CDFT_CI_REFERENCE.inp" = [{matcher="M073", tol=1e-8, ref=345.364329058819}, {matcher="M077", tol=1e-8, ref=-1.16295181842678}] -"H2_ONEDFT_PBE_CDFT_CI_NGROUPS.inp" = [{matcher="M073", tol=1e-8, ref=345.325437357859}, +"H2_GAUXC_MODEL_PBE_CDFT_CI_NGROUPS.inp" = [{matcher="M073", tol=1e-8, ref=345.325437357859}, {matcher="M077", tol=1e-8, ref=-1.16294823026735}] "H2_SKALA_CDFT_CI.inp" = [{matcher="M077", tol=5e-8, ref=-1.39020335005227}] diff --git a/tests/QS/regtest-gauxc-skala/H2_SKALA_ENERGY_CHUNKED.inp b/tests/QS/regtest-gauxc-skala/H2_SKALA_ENERGY_CHUNKED.inp index 3434481f75..38d3368215 100644 --- a/tests/QS/regtest-gauxc-skala/H2_SKALA_ENERGY_CHUNKED.inp +++ b/tests/QS/regtest-gauxc-skala/H2_SKALA_ENERGY_CHUNKED.inp @@ -35,7 +35,7 @@ &GAUXC GRID FINE MODEL SKALA - ONEDFT_ATOM_CHUNK_SIZE 1 + MODEL_ATOM_CHUNK_SIZE 1 PERIODIC_REFERENCE T PRUNING_SCHEME ROBUST &END GAUXC diff --git a/tools/toolchain/README.md b/tools/toolchain/README.md index aa923d85f3..5aaeed3b88 100644 --- a/tools/toolchain/README.md +++ b/tools/toolchain/README.md @@ -102,7 +102,7 @@ proprietary software packages, like e.g. MKL, these have to be installed separat | elpa | [LGPL](https://gitlab.mpcdf.mpg.de/elpa/elpa/blob/master/LICENSE) | Yes | | fftw | [GPL](http://www.fftw.org/doc/License-and-Copyright.html) | Yes | | gcc | [GPL](https://gcc.gnu.org/git/?p=gcc.git;a=blob_plain;f=COPYING;hb=HEAD) | Yes | -| gauxc | [BSD 3-Clause](https://github.com/wavefunction91/GauXC/blob/master/LICENSE.txt) | Yes, with libtorch and Skala-1.1 model for OneDFT/SKALA support | +| gauxc | [BSD 3-Clause](https://github.com/wavefunction91/GauXC/blob/master/LICENSE.txt) | Yes, with libtorch and Skala-1.1 model for Skala support | | gsl | [GPL](https://www.gnu.org/software/gsl/doc/html/gpl.html) | Yes | | hdf5 | [BSD 3-Clause](https://support.hdfgroup.org/ftp/HDF5/releases/COPYING) | Yes | | libint | [GPL](https://github.com/evaleev/libint/blob/master/LICENSE) | Yes | diff --git a/tools/toolchain/install_cp2k_toolchain.sh b/tools/toolchain/install_cp2k_toolchain.sh index 7be7f09cb7..1459a6ec7b 100755 --- a/tools/toolchain/install_cp2k_toolchain.sh +++ b/tools/toolchain/install_cp2k_toolchain.sh @@ -256,7 +256,7 @@ Specific options of --with-PKG: DFT (pure and hybrid functionals) calculations. Default = install --with-gauxc Enable GauXC for external exchange-correlation - integration. Installing GauXC with OneDFT/SKALA + integration. Installing GauXC with Skala support also enables libtorch and installs Skala-1.1. Default = no --with-eigen Enable Eigen3; required by libint and SIRIUS.