diff --git a/.azure-pipelines/azure-pipelines-linux.yml b/.azure-pipelines/azure-pipelines-linux.yml index 64e25047efd..3a89736179e 100644 --- a/.azure-pipelines/azure-pipelines-linux.yml +++ b/.azure-pipelines/azure-pipelines-linux.yml @@ -41,7 +41,7 @@ jobs: pool: vmImage: $(vmImage) - + steps: - bash: | [[ "${APT_REPOSITORY}" ]] && echo "Add Repo ${APT_REPOSITORY}" && sudo add-apt-repository "${APT_REPOSITORY}" @@ -99,7 +99,6 @@ jobs: echo " - psi4::gcp" >> env_p4env.yaml echo " - psi4::dftd3" >> env_p4env.yaml fi - sed -i "s;- libxc-c;- psi4::libxc=5;g" env_p4env.yaml sed -i "s;- conda-forge/label/libint_dev;#- conda-forge/label/libint_dev;g" env_p4env.yaml sed -i "s;#- psi4/label/testing::libint2;- psi4/label/testing::libint=2.8.0dev2;g" env_p4env.yaml echo "\n<<< env_p4env.yaml >>>\n" @@ -158,3 +157,5 @@ jobs: source activate p4env PYTHONPATH=stage/lib/ pytest -v -rws --durations=15 --durations-min=40 --strict-markers --color yes -n 2 -m "$PYTEST_MARKER_EXPR" stage/lib/psi4/tests/ displayName: 'PyTest Tests' + +# setuptools v66 (vendors packaging v23) incompatible with arb. tarballs. thinks the branch names are versions diff --git a/.azure-pipelines/azure-pipelines-windows.yml b/.azure-pipelines/azure-pipelines-windows.yml index c079b4eba8f..66582f4b23f 100644 --- a/.azure-pipelines/azure-pipelines-windows.yml +++ b/.azure-pipelines/azure-pipelines-windows.yml @@ -275,6 +275,7 @@ jobs: # Build package - script: | set INSTALL_DIR=$(Build.BinariesDirectory)\install + conda config --set channel_priority flexible conda build --python %PYTHON_VERSION% ^ conda\win copy /y C:\tools\miniforge3\conda-bld\win-64\psi4-*.bz2 $(Build.ArtifactStagingDirectory) diff --git a/codedeps.yaml b/codedeps.yaml index 5a0098ee62f..75e0920bba3 100644 --- a/codedeps.yaml +++ b/codedeps.yaml @@ -945,7 +945,7 @@ data: commit: 6.2.2 #cmake: # name: Libxc - # constraint: 5.1.2 # two calls: catch v5, v6 + # constraint: 6.0.0 # target: Libxc::xc components: - C diff --git a/doc/sphinxman/source/basissets_tables.rst b/doc/sphinxman/source/basissets_tables.rst index 9c0d6acc72f..5494efc53be 100644 --- a/doc/sphinxman/source/basissets_tables.rst +++ b/doc/sphinxman/source/basissets_tables.rst @@ -292,6 +292,12 @@ Appendix :ref:`apdx:basisElement`. +--------------+-------------+ | def2-QZVPP | def2-QZVPPD | +--------------+-------------+ + | def2-mSVP | | + +--------------+-------------+ + | def2-mTZVP | | + +--------------+-------------+ + | def2-mTZVPP | | + +--------------+-------------+ | | diff --git a/doc/sphinxman/source/bibliography.rst b/doc/sphinxman/source/bibliography.rst index ad9bf246ca4..c144ec204b0 100644 --- a/doc/sphinxman/source/bibliography.rst +++ b/doc/sphinxman/source/bibliography.rst @@ -725,3 +725,19 @@ Bibliography F. Weigend, *Phys. Chem. Chem. Phys.* **4**, 4285-4291 (2002). https://doi.org/10.1039/B204199P + +.. [Brandenburg:2018:b973c] + J. G. Brandenburg, C.Bannwarth, A. Hansen, S. Grimme, + *J. Chem. Phys.* **148**, 064104, (2018). + https://doi.org/10.1063/1.5012601 + +.. [Muller:2023:014103] + M. M\ |u_dots|\ ller and A. Hansen and S. Grimme + *J. Chem. Phys.* **158**, 014103 (2023). + https://doi.org/10.1063/5.0133026 + +.. [Grimme:2021:064103] + S. Grimme and A. Hansen and S. Ehlert and J.-M. Mewes + *J. Chem. Phys.* **154**, 064103 (2021). + https://doi.org/10.1063/5.0040021 + diff --git a/doc/sphinxman/source/build_planning.rst b/doc/sphinxman/source/build_planning.rst index 1d49d87644b..40b19def030 100644 --- a/doc/sphinxman/source/build_planning.rst +++ b/doc/sphinxman/source/build_planning.rst @@ -37,7 +37,9 @@ Compiling and Installing from Source .. warning:: As of v1.8, primary binary distribution has moved from the psi4 channel to the conda-forge channel. Neither install docs for users nor compile docs for developers have been updated yet to - reflect new patterns. Please consult :psicode:`psicode downloads + reflect new patterns. Please consult :source:`conda/psi4-path-advisor.py` + (extensive help menu at ``conda/psi4-path-advisor.py -h``) + or :psicode:`psicode downloads page ` for the latest guides. This section fulfills the duty of every Linux project to have an INSTALL diff --git a/doc/sphinxman/source/dftd3.rst b/doc/sphinxman/source/dftd3.rst index 14c4328b781..420f0423306 100644 --- a/doc/sphinxman/source/dftd3.rst +++ b/doc/sphinxman/source/dftd3.rst @@ -93,6 +93,7 @@ Installation * There are two implementations of DFTD3; see :ref:`table:empdispimpl` . The newer "s-dftd3" one is preferred, while the older "classic" one will work for the immediate future. |PSIfour| will automatically select whichever is available. + Starting with v1.9, only "s-dftd3" is supported, though the "classic" continues to work for many applications. * DFTD3 is available as a conda package for Linux and macOS and Windows. @@ -222,6 +223,7 @@ available only through the ``DFTD3`` or ``DFTD4`` programs. Once installed, the ``dftd3``/|PSIfour| and ``dftd4``/|PSIfour| interfaces are transparent, and all corrections are interfaced exactly alike. The -D3 interface can use classic or simple-dftd3 programs interchangeably and will prefer the latter. +Starting in v1.9, the classic program is no longer supported or tested, though it isn't deliberately disabled. Despite different defaults in these programs when run independently, when run through |PSIfour| as EmpiricalDispersion engine, each should @@ -308,7 +310,7 @@ the ``dftd3``/|PSIfour| interface enables computations of three-body dispersion corrections. In ``DFT-D3``, three-body dispersion is approximated with the Axilrod-Teller-Muto model: -.. math:: E_{disp}^{(3)}=-\frac{1}{6}\sum_{A\neqB\neqC}\frac{C_{9}^{ABC}(3\cos{\theta_a}\cos{\theta_b}\cos{\theta_c}+1)}{(r_{AB}r_{BC}r_{AC})^{3}}f_{damp}(\bar{r}_{ABC}) +.. math:: E_{disp}^{(3)}=-\frac{1}{6}\sum_{A\neq B\neq C}\frac{C_{9}^{ABC}(3\cos{\theta_a}\cos{\theta_b}\cos{\theta_c}+1)}{(r_{AB}r_{BC}r_{AC})^{3}}f_{damp}(\bar{r}_{ABC}) where :math:`\theta_a` is the angle at atom A corresponding to the triangle formed by atoms A, B, and C, and :math:`\bar{r}_{ABC}` is the geometric mean of the corresponding atomic-pair distances. diff --git a/doc/sphinxman/source/gcp.rst b/doc/sphinxman/source/gcp.rst index de5610c81c5..5f98e04531c 100644 --- a/doc/sphinxman/source/gcp.rst +++ b/doc/sphinxman/source/gcp.rst @@ -60,6 +60,8 @@ Installation * There are two implementations of gCP; see :ref:`table:empdispimpl` . The newer "mctc" one is preferred, while the older "classic" one will work for the immediate future. |PSIfour| will automatically select whichever is available. + Starting with v1.9, only "mctc-gcp" is supported, though the now untested + "classic" continues to work for many applications. * gCP is available as a conda package for Linux and macOS and Windows. @@ -98,15 +100,19 @@ Running gCP ~~~~~~~~~~~ At present there is a limited interface to gCP that is used -only to implement the "HF-3c" [Sure:2013:1672]_ and "PBEh-3c" -[Grimme:2015:054107]_ methods (both energy and gradient). The interface -can use classic or mctc-gcp executables interchangeably and will prefer the latter. -A :ref:`DFTD3 ` executable, classic or simple-dftd3, -must also be available for these methods to -run. Unlike every other method in |PSIfour|, if a basis set has not been -set, these will default to their intended basis sets: MINIX for HF-3c -and def2-mSVP for PBEh-3c. If a basis has previously been set, but you -want to use the default basis, use the slash syntax to "empty" the basis +only to implement the "HF-3c" [Sure:2013:1672]_, "PBEh-3c" +[Grimme:2015:054107]_, "B97-3c" [Brandenburg:2018:b973c]_, "r2SCAN-3c" [Grimme:2021:064103]_, +and "wB97X-3c" [Muller:2023:014103]_ methods (both energy and gradient). +The interface can use classic or mctc-gcp executables but only the latter implements "B97-3c" and "r2SCAN-3c". +The newest wB97X-3c method doesn't use a gcp correction (it does use ECPs down to first row elements) +but is listed here for completeness of the "3c" family. +A :ref:`DFTD3 ` executable, classic or simple-dftd3, must also be available for +the HF-3c, PBEh-3c, or B97-3c methods to run. +A :ref:`DFTD4 ` python module must also be available for +the r2SCAN-3c or wB97X-3c methods to run. +These method are defined with their own basis set and thus no basis set should be set by the user. +|PSIfour| will select the intended basis sets: HF-3c/MINIX, PBEh-3c/def2-mSVP, B97-3c/def2-mTZVP, r2SCAN-3c/def2-mTZVPP, wB97X-3c/vDZP. +If a basis has previously been set for another calculation, use the slash syntax to "empty" the basis option for the scope of the current calculation, ``energy("hf3c/")``. A few practical examples: @@ -119,15 +125,10 @@ A few practical examples: optimize('pbeh3c') -* HF-3c with non-standard basis :: +* r2SCAN-3c with default basis after basis set :: set basis cc-pvdz - energy('hf3c') - -* PBEh-3c with default basis after basis set :: - - set basis cc-pvdz - energy('pbeh3c/') + energy('r2scan3c/') If only BSSE/basis set corrections (rather than total energies) are of interest, the ``gcp`` program can be run independently of the scf diff --git a/doc/sphinxman/source/introduction.rst b/doc/sphinxman/source/introduction.rst index 1eca804e061..25dfb350042 100644 --- a/doc/sphinxman/source/introduction.rst +++ b/doc/sphinxman/source/introduction.rst @@ -596,12 +596,11 @@ Architectures principle, it should work on any Unix system. The latest version of the |PSIfour| program package may be obtained at `psicode.org `_. The package is available as a binary (:ref:`Installing from Binary - `) for Linux, macOS (not arm64), or Windows (both native and via Windows Subsystem for + `) for Linux, macOS (both Intel and Apple Silicon), or Windows (both native and via Windows Subsystem for Linux aka `Bash on Ubuntu on Windows `_) or as source code (git repository or zipped archive from https://github.com/psi4/psi4. - At least initially, |PSIfour| 1.7 will not have binary packages for Mac. Compilers |PSIfour| has been successfully compiled using Intel, GCC, and Clang compilers. :ref:`Compiler requirements ` are primarily @@ -620,9 +619,10 @@ Python |PSIfour| 1.6 supports Python 3.8, 3.9, and 3.10. |PSIfour| 1.7 supports Python 3.8, 3.9, 3.10, and 3.11 (no binary packages for 3.11). |PSIfour| 1.8 supports Python 3.8, 3.9, 3.10, and 3.11. + |PSIfour| 1.9 supports Python 3.8, 3.9, 3.10, 3.11, and 3.12. The future plan is to (1) be compatible with 3.8 and above until there is a good reason to drop older versions but (2) only build and test for versions conda-forge supports. - The current master supports 3.8, 3.9, 3.10, and 3.11. + The current master supports 3.8, 3.9, 3.10, 3.11, and 3.12. .. index:: license @@ -761,7 +761,8 @@ For more tables with capabilities details: +-------------------------+-------------------+-------------------+------------+------------+------------+------------+ | ❖ with :ref:`DFTD3, DFTD4`, and :ref:`gCP` | +-------------------------+-------------------+-------------------+------------+------------+------------+------------+ - | HF-3c, PBEh-3c | R/U/ROHF, R/UKS | | E/G | | | | + | HF-3c, PBEh-3c, B97-3C, | R/U/ROHF, R/UKS | | E/G | | | | + | r2SCAN-3c, wB97X-3c | | | | | | | +-------------------------+-------------------+-------------------+------------+------------+------------+------------+ | DFT-D3, DFT-D4 | RKS/UKS | | E/G | | | | +-------------------------+-------------------+-------------------+------------+------------+------------+------------+ diff --git a/external/upstream/libxc/CMakeLists.txt b/external/upstream/libxc/CMakeLists.txt index de68735444d..fda2ce1f1f4 100644 --- a/external/upstream/libxc/CMakeLists.txt +++ b/external/upstream/libxc/CMakeLists.txt @@ -1,8 +1,4 @@ find_package(Libxc 6.0.0 CONFIG QUIET COMPONENTS C) -if(NOT ${Libxc_FOUND}) - # LibxcConfig.cmake encodes searching only within major version, so need two calls to allow v5 or v6 - find_package(Libxc 5.1.2 CONFIG QUIET COMPONENTS C) -endif() if(${Libxc_FOUND}) get_property(_loc TARGET Libxc::xc PROPERTY LOCATION) diff --git a/external/upstream/qcengine/CMakeLists.txt b/external/upstream/qcengine/CMakeLists.txt index 49cea5f820c..9129880a08e 100644 --- a/external/upstream/qcengine/CMakeLists.txt +++ b/external/upstream/qcengine/CMakeLists.txt @@ -31,6 +31,9 @@ else() # Note: Without downgrading setuptools or `sed`ing "git_refnames" (_version.py for versioneer-generated), # pip will strenuously resist ("Invalid version: ") arbitrary branch or commit refs from GH. # Make a proper PEP440 tag (e.g., `git tag -a v0.26.0.dev1 -m "v0.26.0.dev1"`), push it, and use in URL below. + # + # With downgrading to (setuptools"<66.0.0" packaging"<23.0" ; former vendors latter), one can use arbitrary + # branch or commit tarballs without the tagging procedure described above. ExternalProject_Add(qcengine_external DEPENDS qcelemental_external diff --git a/psi4/CMakeLists.txt b/psi4/CMakeLists.txt index 13d0023f6d4..3106379d048 100644 --- a/psi4/CMakeLists.txt +++ b/psi4/CMakeLists.txt @@ -223,10 +223,7 @@ else() message(STATUS "Disabled BrianQC ${BrianQC_DIR}") endif() -find_package(Libxc 6.0.0 CONFIG QUIET COMPONENTS C) -if(NOT ${Libxc_FOUND}) - find_package(Libxc 5.1.2 CONFIG REQUIRED COMPONENTS C) -endif() +find_package(Libxc 6.0.0 CONFIG REQUIRED COMPONENTS C) get_property(_loc TARGET Libxc::xc PROPERTY LOCATION) list(APPEND _addons ${_loc}) message(STATUS "${Cyan}Using Libxc${ColourReset}: ${_loc} (version ${Libxc_VERSION})") diff --git a/psi4/driver/driver.py b/psi4/driver/driver.py index d9289bdf655..afe42a50dbf 100644 --- a/psi4/driver/driver.py +++ b/psi4/driver/driver.py @@ -140,10 +140,16 @@ def energy(name, **kwargs): +-------------------------+---------------------------------------------------------------------------------------------------------------------------------------+ | qchf | quadratically-convergent HF | +-------------------------+---------------------------------------------------------------------------------------------------------------------------------------+ - | hf3c | HF with dispersion, BSSE, and basis set corrections :ref:`[manual] ` | + | hf3c | HF with dispersion, BSSE, SRB, and basis set corrections :ref:`[manual] ` | +-------------------------+---------------------------------------------------------------------------------------------------------------------------------------+ | pbeh3c | PBEh with dispersion, BSSE, and basis set corrections :ref:`[manual] ` | +-------------------------+---------------------------------------------------------------------------------------------------------------------------------------+ + | b973c | B97(GGA) with dispersion, SRB, and basis set corrections :ref:`[manual] ` | + +-------------------------+---------------------------------------------------------------------------------------------------------------------------------------+ + | r2scan3c | r2SCAN with dispersion, BSSE, and basis set corrections :ref:`[manual] ` | + +-------------------------+---------------------------------------------------------------------------------------------------------------------------------------+ + | wb97x3c | wB97X with dispersion and basis set corrections :ref:`[manual] ` | + +-------------------------+---------------------------------------------------------------------------------------------------------------------------------------+ | dct | density cumulant (functional) theory :ref:`[manual] ` | +-------------------------+---------------------------------------------------------------------------------------------------------------------------------------+ | mp2 | 2nd-order |MollerPlesset| perturbation theory (MP2) :ref:`[manual] ` :ref:`[details] ` | diff --git a/psi4/driver/driver_util.py b/psi4/driver/driver_util.py index 237eba87a5a..1ed7d2ea429 100644 --- a/psi4/driver/driver_util.py +++ b/psi4/driver/driver_util.py @@ -261,6 +261,8 @@ def _alternative_methods_message(method_name: str, dertype: str, *, messages: Di stats = messages[0] conditions2 = [stats[k][1] for k in ["method_type", "reference", "fcae", "qc_module"]] return f"Method={stats['method']} is not available for {dertype} derivative level under conditions {', '.join(conditions2)}. See {stats['link']}.{alternatives}" + elif "-d" in method_name or "3c" in method_name: + return f"""Method={method_name} is not available for {dertype} derivative level. Some methods need dftd4-python>=3.5.0 and gcp-correction installed. Please `conda install "dftd4-python>=3.5" gcp-correction -c conda-forge` .{alternatives}""" else: return f"Method={method_name} is not available for {dertype} derivative level.{alternatives}" diff --git a/psi4/driver/procrouting/dft/dft_builder.py b/psi4/driver/procrouting/dft/dft_builder.py index 756b51f96b9..8bc68e32624 100644 --- a/psi4/driver/procrouting/dft/dft_builder.py +++ b/psi4/driver/procrouting/dft/dft_builder.py @@ -82,7 +82,7 @@ import collections import copy -from qcengine.programs.empirical_dispersion_resources import dashcoeff, get_dispersion_aliases +from qcengine.programs.empirical_dispersion_resources import dashcoeff, get_dispersion_aliases, new_d4_api from psi4 import core @@ -97,6 +97,9 @@ dict_functionals.update(hyb_functionals.functional_list) dict_functionals.update(dh_functionals.functional_list) +# remove r2scan-3c from dictionary if dftd4 <= v3.5.0 +if new_d4_api is False: + dict_functionals.pop("r2scan3c") def get_functional_aliases(functional_dict): if "alias" in functional_dict: @@ -125,6 +128,10 @@ def get_functional_aliases(functional_dict): for formal in functional_aliases: # "bless" the original functional dft/*_functionals dispersion definition including aliases dashcoeff_supplement[disp['type']]['definitions'][formal] = disp + # add omitted default parameters of the dispersion correction + for p,val in dashcoeff[disp['type']]['default'].items(): + if p not in dashcoeff_supplement[disp['type']]['definitions'][formal]['params'].keys(): + dashcoeff_supplement[disp['type']]['definitions'][formal]['params'][p]=val # generate dispersion aliases for every functional alias for nominal_dispersion_level, resolved_dispersion_level in _dispersion_aliases.items(): if resolved_dispersion_level == disp["type"]: @@ -235,7 +242,7 @@ def check_consistency(func_dictionary): allowed_params = sorted(dashcoeff[_dispersion_aliases[disp["type"]]]["default"].keys()) if "params" not in disp or sorted(disp["params"].keys()) != allowed_params: raise ValidationError( - f"SCF: Dispersion params ({list(disp['params'].keys())}) must include all ({allowed_params})") + f"SCF: Dispersion params for {name} ({list(disp['params'].keys())}) must include all ({allowed_params})") # 3d) check formatting for dispersion citation if "citation" in disp: cit = disp["citation"] @@ -258,7 +265,11 @@ def build_superfunctional_from_dictionary(func_dictionary, npoints, deriv, restr if "xc_functionals" in func_dictionary: for xc_key in func_dictionary["xc_functionals"]: xc_name = ("XC_" + xc_key).upper() - sup = core.SuperFunctional.XC_build(xc_name, restricted) + xc_params = func_dictionary["xc_functionals"][xc_key] + if "tweak" in xc_params: + sup = core.SuperFunctional.XC_build(xc_name, restricted, xc_params["tweak"]) + else: + sup = core.SuperFunctional.XC_build(xc_name, restricted) descr = " " + func_dictionary["name"] + " " if sup.is_gga(): if sup.x_alpha() > 0: @@ -382,7 +393,7 @@ def build_superfunctional_from_dictionary(func_dictionary, npoints, deriv, restr sup.set_citation(func_dictionary["citation"]) if "description" in func_dictionary: if "doi" in func_dictionary: - sup.set_description(func_dictionary["description"] + "(" + func_dictionary["doi"] + ")") + sup.set_description(func_dictionary["description"].replace("\n", "") + " (" + func_dictionary["doi"].lstrip() + ")") else: sup.set_description(func_dictionary["description"]) diff --git a/psi4/driver/procrouting/dft/gga_functionals.py b/psi4/driver/procrouting/dft/gga_functionals.py index 5b53ec9b369..4dca319b458 100644 --- a/psi4/driver/procrouting/dft/gga_functionals.py +++ b/psi4/driver/procrouting/dft/gga_functionals.py @@ -351,6 +351,28 @@ ' BP86 GGA XC Functional based on VWN5 corr. & more accurate ftilde value\n', }) +# B97-3c = modified B97(GGA) + D3BJ + SRB(through mctc-gcp) +funcs.append({ + "name": "B973c", + "alias": ["B97-3c"], + "xc_functionals": { + "GGA_XC_B97_3C": {} + }, + "description": ' B97-3c GGA-based 3C composite method with a TZ basis set, D3 and short-range basis set correction.\n', + "citation": ' J. G. Brandenburg, C.Bannwarth, A. Hansen, S. Grimme J. Chem. Phys. 148, 064104, 2018\n', + "doi": "10.1063/1.5012601", + "dispersion": { + "type": "d3bjatm", + "params": { + 's6': 1.000, + 's8': 1.500, + 'a1': 0.370, + 'a2': 4.100, + }, + }, +}) + + functional_list = {} for functional in funcs: functional_list[functional["name"].lower()] = functional diff --git a/psi4/driver/procrouting/dft/hyb_functionals.py b/psi4/driver/procrouting/dft/hyb_functionals.py index 5aa3dc96cd8..69e59823438 100644 --- a/psi4/driver/procrouting/dft/hyb_functionals.py +++ b/psi4/driver/procrouting/dft/hyb_functionals.py @@ -161,6 +161,30 @@ "citation": ' Grimme et. al., J. Chem. Phys., 143, 054107, 2015\n', }) +funcs.append({ + "name": "wB97X3c", + "alias": ["wB97X-3C"], + "xc_functionals": { + "HYB_GGA_XC_WB97X_V": {} + }, + "dispersion": { + "type": "d4bjeeqatm", + "nlc": False, + "params": { + 'a1': 0.2464, + 'a2': 4.737, + 's6': 1.000, + 's8': 0.000, + 's9': 1.000, + }, + }, + "description": + ' wB97X basied 3C composite method with a small basis set, gCP and D4\n', + "citation": + ' M. Muller, A. Hansen, S. Grimme, J. Chem. Phys. 158, 014103 (2023)\n', + "doi": "10.1063/5.0133026", +}) + funcs.append({ "name": "SOGGA11-X", "alias": ["SOGGA11X"], diff --git a/psi4/driver/procrouting/dft/libxc_functionals.py b/psi4/driver/procrouting/dft/libxc_functionals.py index 62abc93fe2b..4af2cd5570c 100644 --- a/psi4/driver/procrouting/dft/libxc_functionals.py +++ b/psi4/driver/procrouting/dft/libxc_functionals.py @@ -142,6 +142,9 @@ funcs.append({"name": "B5050LYP" , "xc_functionals": {"HYB_GGA_XC_B5050LYP" : {}}}) funcs.append({"name": "LC-BOP" , "xc_functionals": {"HYB_GGA_XC_LC_BOP" : {}}, "alias": ["LRC-BOP"]}) funcs.append({"name": "KMLYP" , "xc_functionals": {"HYB_GGA_XC_KMLYP" : {}}}) +funcs.append({"name": "R2SCAN0" , "xc_functionals": {"HYB_MGGA_XC_R2SCAN0" : {}}}) +funcs.append({"name": "R2SCANh" , "xc_functionals": {"HYB_MGGA_XC_R2SCANH" : {}}}) +funcs.append({"name": "R2SCAN50" , "xc_functionals": {"HYB_MGGA_XC_R2SCAN50" : {}}}) # yapf: enable functional_list = {} diff --git a/psi4/driver/procrouting/dft/mgga_functionals.py b/psi4/driver/procrouting/dft/mgga_functionals.py index c5d8bc2b8ab..1daf1046bb0 100644 --- a/psi4/driver/procrouting/dft/mgga_functionals.py +++ b/psi4/driver/procrouting/dft/mgga_functionals.py @@ -246,6 +246,45 @@ "doi": "10.1021/acs.jctc.8b00072", }) +funcs.append({ + "name": "R2SCAN3C", + "alias": ["R2SCAN-3C"], + "x_functionals": { + "MGGA_X_R2SCAN": {} + }, + "c_functionals": { + "MGGA_C_R2SCAN": {} + }, + "description": ' r2SCAN Meta-GGA based 3C composite method with a TZ basis set, gCP and D4\n', + "citation": ' S. Grimme, A. Hansen, S. Ehlert, J.-M. Mewes J. Chem. Phys. 154, 064103, 2021\n', + "doi": "10.1063/5.0040021", + "dispersion": { + "type": "d4bjeeqatm", + "params": { + 'a1': 0.420, + 'a2': 5.650, + 's6': 1.000, + 's8': 0.000, + 's9': 2.000, + 'ga': 2.000, + 'gc': 1.000, + }, + }, +}) + +funcs.append({ + "name": "R2SCAN", + "x_functionals": { + "MGGA_X_R2SCAN": {} + }, + "c_functionals": { + "MGGA_C_R2SCAN": {} + }, + "description": ' r2SCAN Meta-GGA XC Functional\n', + "citation": ' J. W. Furness, A. D. Kaplan, J. Ning, J. P. Perdew, J. Sun J. Phys. Chem. Lett. 11, 8208–8215, 2020\n', + "doi": "0.1021/acs.jpclett.0c02405", +}) + funcs.append({ "name": "t-HCTH", "alias": ["tHCTH", "tau-HCTH"], diff --git a/psi4/driver/procrouting/empirical_dispersion.py b/psi4/driver/procrouting/empirical_dispersion.py index a9e4d529bc5..ce3f8cae92e 100644 --- a/psi4/driver/procrouting/empirical_dispersion.py +++ b/psi4/driver/procrouting/empirical_dispersion.py @@ -82,7 +82,7 @@ def _capable_engines_for_disp()-> Dict[str, List[str]]: for disp in disps: capable[disp].append(eng) for disp, engines in capable.items(): - capable_sorted_by_available[disp] = sorted(engines, key=lambda x: (not programs_disp[x], x)) + capable_sorted_by_available[disp] = sorted(engines, key=lambda x: programs_disp[x], reverse=True) return capable_sorted_by_available @@ -278,7 +278,7 @@ def compute_energy(self, molecule: core.Molecule, wfn: core.Wavefunction = None) wfn.set_variable("PAIRWISE DISPERSION CORRECTION ANALYSIS", jobrec.extras['qcvars']["2-BODY PAIRWISE DISPERSION CORRECTION ANALYSIS"]) - if self.fctldash in ['hf3c', 'pbeh3c']: + if self.fctldash in ['hf3c', 'pbeh3c', 'r2scan3c', 'b973c']: jobrec = qcng.compute( resi, self.gcp_engine, @@ -344,7 +344,7 @@ def compute_gradient(self, if "CURRENT" not in k: wfn.set_variable(k, float(qca) if isinstance(qca, str) else qca) - if self.fctldash in ['hf3c', 'pbeh3c']: + if self.fctldash in ['hf3c', 'pbeh3c', 'r2scan3c', 'b973c']: jobrec = qcng.compute( resi, self.gcp_engine, diff --git a/psi4/driver/procrouting/proc.py b/psi4/driver/procrouting/proc.py index 89783aeb603..8da5ade22c5 100644 --- a/psi4/driver/procrouting/proc.py +++ b/psi4/driver/procrouting/proc.py @@ -1736,6 +1736,12 @@ def scf_helper(name, post_scf=True, **kwargs): core.set_global_option('BASIS', 'minix') elif name in ['pbeh3c', 'pbeh-3c']: core.set_global_option('BASIS', 'def2-msvp') + elif name in ['r2scan3c', 'r2scan-3c']: + core.set_global_option('BASIS', 'def2-mTZVPP') + elif name in ['b973c', 'b97-3c']: + core.set_global_option('BASIS', 'def2-mTZVP') + elif name in ['wb97x3c', 'wb97x-3c']: + core.set_global_option('BASIS', 'vdzp') # the FIRST scf call if cast: diff --git a/psi4/driver/procrouting/proc_table.py b/psi4/driver/procrouting/proc_table.py index 6fe84437d47..4b23314b722 100644 --- a/psi4/driver/procrouting/proc_table.py +++ b/psi4/driver/procrouting/proc_table.py @@ -247,7 +247,15 @@ procedures['energy']['fisapt0-' + disp] = proc.run_fisapt # Will complete modelchem spec with basis='(auto)' for following methods -integrated_basis_methods = ['g2', 'gaussian-2', 'hf3c', 'hf-3c', 'pbeh3c', 'pbeh-3c', 'sns-mp2'] +integrated_basis_methods = [ + 'g2', 'gaussian-2', + 'hf3c', 'hf-3c', + 'pbeh3c', 'pbeh-3c', + 'b973c', 'b97-3c', + 'r2scan3c', 'r2scan-3c', + 'wb97x3c', 'wb97x-3c', + 'sns-mp2', +] # Integrate arbitrary order with driver routines for lvl in range(2, 99): diff --git a/psi4/driver/qcdb/basislistother.py b/psi4/driver/qcdb/basislistother.py index addd171e12f..075568e19d9 100644 --- a/psi4/driver/qcdb/basislistother.py +++ b/psi4/driver/qcdb/basislistother.py @@ -192,6 +192,8 @@ def load_basfam_other(): basis_def2svp = BasisFamily('def2-SVP', zeta=2) basis_def2svpd = BasisFamily('def2-SVPD', zeta=2) basis_def2tzvp = BasisFamily('def2-TZVP', zeta=3) + basis_def2mtzvp = BasisFamily('def2-mTZVP', zeta=3) + basis_def2mtzvpp = BasisFamily('def2-mTZVPP', zeta=3) basis_def2tzvpd = BasisFamily('def2-TZVPD', zeta=3) basis_def2tzvpp = BasisFamily('def2-TZVPP', zeta=3) basis_def2tzvppd = BasisFamily('def2-TZVPPD', zeta=3) @@ -205,6 +207,8 @@ def load_basfam_other(): basis_def2svp.add_jfit('def2-universal-JFIT') basis_def2svpd.add_jfit('def2-universal-JFIT') basis_def2tzvp.add_jfit('def2-universal-JFIT') + basis_def2mtzvp.add_jfit('def2-universal-JFIT') + basis_def2mtzvpp.add_jfit('def2-universal-JFIT') basis_def2tzvpd.add_jfit('def2-universal-JFIT') basis_def2tzvpp.add_jfit('def2-universal-JFIT') basis_def2tzvppd.add_jfit('def2-universal-JFIT') @@ -218,6 +222,8 @@ def load_basfam_other(): basis_def2svp.add_jkfit('def2-universal-JKFIT') basis_def2svpd.add_jkfit('def2-universal-JKFIT') basis_def2tzvp.add_jkfit('def2-universal-JKFIT') + basis_def2mtzvp.add_jkfit('def2-universal-JKFIT') + basis_def2mtzvpp.add_jkfit('def2-universal-JKFIT') basis_def2tzvpd.add_jkfit('def2-universal-JKFIT') basis_def2tzvpp.add_jkfit('def2-universal-JKFIT') basis_def2tzvppd.add_jkfit('def2-universal-JKFIT') @@ -231,6 +237,8 @@ def load_basfam_other(): basis_def2svp.add_rifit('def2-SVP-RI') basis_def2svpd.add_rifit('def2-SVPD-RI') basis_def2tzvp.add_rifit('def2-TZVP-RI') + basis_def2mtzvp.add_rifit('def2-TZVP-RI') + basis_def2mtzvpp.add_rifit('def2-TZVPP-RI') basis_def2tzvpd.add_rifit('def2-TZVPD-RI') basis_def2tzvpp.add_rifit('def2-TZVPP-RI') basis_def2tzvppd.add_rifit('def2-TZVPPD-RI') @@ -243,6 +251,8 @@ def load_basfam_other(): basis_def2svp.add_guess('def2-SV(P)') basis_def2svpd.add_guess('def2-SV(P)') basis_def2tzvp.add_guess('def2-SV(P)') + basis_def2mtzvp.add_guess('def2-SV(P)') + basis_def2mtzvpp.add_guess('def2-SV(P)') basis_def2tzvpd.add_guess('def2-SV(P)') basis_def2tzvpp.add_guess('def2-SV(P)') basis_def2tzvppd.add_guess('def2-SV(P)') @@ -256,6 +266,8 @@ def load_basfam_other(): basisfamily_list.append(basis_def2svp) basisfamily_list.append(basis_def2svpd) basisfamily_list.append(basis_def2tzvp) + basisfamily_list.append(basis_def2mtzvp) + basisfamily_list.append(basis_def2mtzvpp) basisfamily_list.append(basis_def2tzvpd) basisfamily_list.append(basis_def2tzvpp) basisfamily_list.append(basis_def2tzvppd) @@ -390,16 +402,22 @@ def load_basfam_other(): basisfamily_list.append(basis_pcsseg3) basisfamily_list.append(basis_pcsseg4) - # Minix + # Minix, vDZP basis_minix = BasisFamily('minix', zeta=2) - + basis_vdzp = BasisFamily('vDZP', zeta=2) + basis_minix.add_jfit('def2-universal-JFIT') + basis_vdzp.add_jfit('def2-universal-JFIT') basis_minix.add_jkfit('def2-universal-JKFIT') + basis_vdzp.add_jkfit('def2-universal-JKFIT') basis_minix.add_rifit('def2-SVP-RI') - # mixix too small for add_guess - + basis_vdzp.add_rifit('def2-SVP-RI') + # minix too small for add_guess + # vDZP too small for add_guess + basisfamily_list.append(basis_minix) - + basisfamily_list.append(basis_vdzp) + # Others basis_dz = BasisFamily('DZ') basis_dzp = BasisFamily('DZP') diff --git a/psi4/share/psi4/basis/def2-mtzvp.gbs b/psi4/share/psi4/basis/def2-mtzvp.gbs new file mode 100644 index 00000000000..374a59b2741 --- /dev/null +++ b/psi4/share/psi4/basis/def2-mtzvp.gbs @@ -0,0 +1,4789 @@ +spherical + +! def2-mTZVP basis sets for elements H-Rn +! B97-3c: A revised low-cost variant of the B97-D density functional method editors-pick +! J. Chem. Phys. 148, 064104 (2018); https://doi.org/10.1063/1.5012601 +! exported from ORCA; converted to Gaussian fmt by MolSSI BSE tool. ECPs copied over from def2-TZVP.gbs + +H 0 +S 3 1.00 + 34.06134100000 0.00602519780 + 5.12357460000 0.04502109400 + 1.16466260000 0.20189726000 +S 1 1.00 + 0.32723041000 1.00000000000 +S 1 1.00 + 0.10307241000 1.00000000000 +**** +He 0 +S 3 1.00 + 98.07832161600 0.00758030650 + 14.76440424700 0.05484862090 + 3.31858314730 0.22074382190 +S 1 1.00 + 0.87413869550 1.00000000000 +S 1 1.00 + 0.24459897210 1.00000000000 +**** +Li 0 +S 6 1.00 + 6269.26280100000 0.00020540970 + 940.31612431000 0.00159165540 + 214.22107528000 0.00828698300 + 60.75984018400 0.03385637420 + 19.91515203200 0.11103225880 + 7.31715097970 0.27449383330 +S 2 1.00 + 2.97246742160 0.23792456410 + 1.26398523140 0.30765411920 +S 1 1.00 + 0.51427489950 1.00000000000 +S 1 1.00 + 0.07703088590 1.00000000000 +S 1 1.00 + 0.02893889640 1.00000000000 +P 2 1.00 + 0.45000000000 0.37100000000 + 0.10000000000 1.00000000000 +**** +Be 0 +S 6 1.00 + 4700.23656260000 0.00023584390 + 704.82845622000 0.00182437910 + 160.43110478000 0.00939661480 + 45.42534733600 0.03690892420 + 14.79833412500 0.10897561280 + 5.35124525370 0.21694284550 +S 2 1.00 + 2.15420448190 0.44695408860 + 0.93363744400 0.20866985770 +S 1 1.00 + 0.18791432990 1.00000000000 +S 1 1.00 + 0.07464826790 1.00000000000 +S 1 1.00 + 0.03265048460 1.00000000000 +P 3 1.00 + 3.63169171450 -0.02903399830 + 0.71695694370 -0.16877854030 + 0.19541932860 -0.51403419630 +P 1 1.00 + 0.06051546590 1.00000000000 +**** +B 0 +S 6 1.00 + 8564.86606870000 0.00022837200 + 1284.15162630000 0.00176825760 + 292.27871604000 0.00914070810 + 82.77546917600 0.03634263900 + 27.01793926900 0.11063458440 + 9.81496196600 0.23367344320 +S 2 1.00 + 3.93185590590 0.41818777980 + 1.65955997120 0.22325473800 +S 1 1.00 + 0.35762965240 1.00000000000 +S 1 1.00 + 0.14246277500 1.00000000000 +S 1 1.00 + 0.06056059480 1.00000000000 +P 4 1.00 + 22.45387580300 0.00502655750 + 5.10450583300 0.03280173900 + 1.49860813440 0.13151230770 + 0.50927831320 0.33197167770 +P 1 1.00 + 0.18147077800 0.47314319570 +P 1 1.00 + 0.06462189390 0.25802783940 +D 1 1.00 + 0.70000000000 1.00000000000 +**** +C 0 +S 6 1.00 + 13575.34968200000 0.00022245810 + 2035.23336800000 0.00172327380 + 463.22562359000 0.00892557150 + 131.20019598000 0.03572798450 + 42.85301589100 0.11076259930 + 15.58418576600 0.24295627630 +S 2 1.00 + 6.20671385080 0.41440263450 + 2.57648965270 0.23744968660 +S 1 1.00 + 0.57696339420 1.00000000000 +S 1 1.00 + 0.22972831360 1.00000000000 +S 1 1.00 + 0.09516444000 1.00000000000 +P 4 1.00 + 34.69723224400 0.00533336580 + 7.95826228260 0.03586410910 + 2.37808268830 0.14215873330 + 0.81433208180 0.34270471850 +P 1 1.00 + 0.28887547250 0.46445822430 +P 1 1.00 + 0.10056823670 0.24955789870 +D 1 1.00 + 0.80000000000 1.00000000000 +**** +N 0 +S 6 1.00 + 19730.80064700000 0.00021887980 + 2957.89587450000 0.00169607090 + 673.22133595000 0.00879546040 + 190.68249494000 0.03535938260 + 62.29544189800 0.11095789220 + 22.65416118200 0.24982972550 +S 2 1.00 + 8.97914774280 0.40623896150 + 3.68630023700 0.24338217180 +S 1 1.00 + 0.84660076800 1.00000000000 +S 1 1.00 + 0.33647133770 1.00000000000 +S 1 1.00 + 0.13647653670 1.00000000000 +P 4 1.00 + 49.20038051000 0.00555524170 + 11.34679053700 0.03805237970 + 3.42739724110 0.14953671030 + 1.17855251340 0.34949305230 +P 1 1.00 + 0.41642204970 0.45843153700 +P 1 1.00 + 0.14260826010 0.24428771670 +D 1 1.00 + 0.80000000000 1.00000000000 +**** +O 0 +S 6 1.00 + 27032.38263100000 0.00021726300 + 4052.38713920000 0.00168386620 + 922.32722710000 0.00873956160 + 261.24070989000 0.03523996880 + 85.35464135100 0.11153519120 + 31.03503524500 0.25588953960 +S 2 1.00 + 12.26086072800 0.39768730900 + 4.99870760050 0.24627849430 +S 1 1.00 + 1.17031081580 1.00000000000 +S 1 1.00 + 0.46474740990 1.00000000000 +S 1 1.00 + 0.18504536360 1.00000000000 +P 4 1.00 + 63.27495480100 0.00606851030 + 14.62704937900 0.04191257580 + 4.45012234560 0.16153841090 + 1.52757996470 0.35706951310 +P 1 1.00 + 0.52935117940 0.44794207500 +P 1 1.00 + 0.17478421270 0.24446069660 +D 1 1.00 + 0.90000000000 1.00000000000 +D 1 1.00 + 0.15000000000 1.00000000000 +**** +F 0 +S 6 1.00 + 35479.10044100000 0.00021545010 + 5318.47289830000 0.00167006870 + 1210.48109750000 0.00867332110 + 342.85518140000 0.03504993320 + 112.01943181000 0.11165320130 + 40.71474024800 0.25988506650 +S 2 1.00 + 16.03967811100 0.39422966880 + 6.50381867400 0.24998238550 +S 1 1.00 + 1.54404775090 1.00000000000 +S 1 1.00 + 0.61223452860 1.00000000000 +S 1 1.00 + 0.24027979700 1.00000000000 +P 4 1.00 + 80.23390048300 0.00636859990 + 18.59401074300 0.04430314350 + 5.68679026530 0.16867248710 + 1.95110062940 0.36166346250 +P 1 1.00 + 0.66970211300 0.44202901490 +P 1 1.00 + 0.21651300410 0.24319875730 +D 1 1.00 + 0.90000000000 1.00000000000 +**** +Ne 0 +S 6 1.00 + 45069.46402200000 0.00021687160 + 6755.97686560000 0.00168127370 + 1537.65028640000 0.00873560630 + 435.51697667000 0.03536126690 + 142.28655638000 0.11321521450 + 51.69215380400 0.26654653100 +S 2 1.00 + 20.31587049000 0.39631959950 + 8.20219426460 0.25582811250 +S 1 1.00 + 1.96812762780 1.00000000000 +S 1 1.00 + 0.77904756000 1.00000000000 +S 1 1.00 + 0.30229502040 1.00000000000 +P 4 1.00 + 99.78299603200 0.00655692340 + 23.17612410100 0.04588800910 + 7.11639458720 0.17331287810 + 2.44187114350 0.36475267510 +P 1 1.00 + 0.83389605770 0.43831075170 +P 1 1.00 + 0.26607311300 0.24160029830 +D 1 1.00 + 1.00000000000 1.00000000000 +**** +Na 0 +S 7 1.00 + 26041.10992700000 0.00061806340 + 3906.12685480000 0.00477486040 + 888.97454993000 0.02447168480 + 251.45497961000 0.09475539500 + 81.65014351200 0.26867496920 + 28.90415840100 0.47925475440 + 10.62578293200 0.33248591470 +S 3 1.00 + 53.76941017900 0.01952773190 + 16.30824302500 0.09264801080 + 2.37303841250 -0.39938670170 +S 2 1.00 + 0.95730772600 1.64285953910 + 0.40806460960 0.55692596970 +S 1 1.00 + 0.04996758230 1.00000000000 +S 1 1.00 + 0.01926861620 1.00000000000 +P 5 1.00 + 138.07979989000 0.00579518920 + 32.23270039300 0.04162084630 + 9.98160753600 0.16281916890 + 3.48220339280 0.36011784650 + 1.22991346200 0.44858979890 +P 1 1.00 + 0.41743959420 0.23040759560 +P 1 1.00 + 0.05200000000 1.00000000000 +**** +Mg 0 +S 7 1.00 + 31438.34955500000 0.00060912310 + 4715.51533540000 0.00470661960 + 1073.16292470000 0.02413582070 + 303.57238768000 0.09362895980 + 98.62625104200 0.26646742090 + 34.94380841700 0.47890929920 + 12.85978519900 0.33698490290 +S 3 1.00 + 64.87691300400 0.01918088930 + 19.72552077700 0.09091370440 + 2.89518043390 -0.39563756120 +S 2 1.00 + 1.19604547100 1.68276033730 + 0.54329451160 0.52141091950 +S 1 1.00 + 0.10099104090 1.00000000000 +S 1 1.00 + 0.03686572810 1.00000000000 +P 5 1.00 + 179.87189612000 0.00537995490 + 42.12006937600 0.03931801410 + 13.12050303200 0.15740129480 + 4.62575036090 0.35919094130 + 1.66952110160 0.45533379310 +P 1 1.00 + 0.58551012100 0.21986432910 +P 1 1.00 + 0.18914796190 1.00000000000 +**** +Al 0 +S 7 1.00 + 37792.55077200000 0.00057047890 + 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0.20000000000 1.00000000000 +**** + +! Def2-ECP EMSL Basis Set Exchange Library 4/24/17 11:32 AM +! Elements References +! -------- ---------- +! Y-Cd(ecp-28), Hf-Hg(ecp-46): D. Andrae,U. Haeussermann, M.Dolg, H.Stoll, H.Preuss, Theor.Chim.Acta, 1990, 77, 123?141. +! In-Sb(ecp-28), Tl-Bi(ecp-46): B. Metz, H. Stoll, M. Dolg, J. Chem. Phys., 2000, 113, 2563?2569. +! Te-Xe(ecp-28), Po-Rn(ecp-46): K. A. Peterson, D. Figgen, E. Goll, H. Stoll, M. Dolg, J. Chem. Phys., 2003, 119, 11113?11123. +! Rb(ecp-28), Cs(ecp-46): T.Leininger, A.Nicklass, W.Kuechle, H.Stoll, M.Dolg, A.Bergner, Chem. Phys. Lett., 1996, 255, 274?280. +! Sr(ecp-28), Ba(ecp-46): M. Kaupp, P. V. Schleyer, H. Stoll and H. Preuss, J. Chem. 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+2 6.29594900 -28.94680500 +2 2.88211800 -1.44736500 +2 2.90804800 -2.17796400 diff --git a/psi4/share/psi4/basis/def2-mtzvpp.gbs b/psi4/share/psi4/basis/def2-mtzvpp.gbs new file mode 100644 index 00000000000..f6cb95e6e9a --- /dev/null +++ b/psi4/share/psi4/basis/def2-mtzvpp.gbs @@ -0,0 +1,5762 @@ +spherical + + +! def2-mTZVPP basis set made for r2scan-3c; elements H-Rn +! exported from ORCA; converted to Gaussian fmt by MolSSI BSE tool. ECPs copied over from def2-TZVP.gbs +! r2SCAN-3c: A "Swiss army knife" composite electronic-structure method featured +! J. Chem. 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Def2-ECP EMSL Basis Set Exchange Library 4/24/17 11:32 AM +! Elements References +! -------- ---------- +! Y-Cd(ecp-28), Hf-Hg(ecp-46): D. Andrae,U. Haeussermann, M.Dolg, H.Stoll, H.Preuss, Theor.Chim.Acta, 1990, 77, 123?141. +! In-Sb(ecp-28), Tl-Bi(ecp-46): B. Metz, H. Stoll, M. Dolg, J. Chem. Phys., 2000, 113, 2563?2569. +! Te-Xe(ecp-28), Po-Rn(ecp-46): K. A. Peterson, D. Figgen, E. Goll, H. Stoll, M. Dolg, J. Chem. Phys., 2003, 119, 11113?11123. +! Rb(ecp-28), Cs(ecp-46): T.Leininger, A.Nicklass, W.Kuechle, H.Stoll, M.Dolg, A.Bergner, Chem. Phys. Lett., 1996, 255, 274?280. +! Sr(ecp-28), Ba(ecp-46): M. Kaupp, P. V. Schleyer, H. Stoll and H. Preuss, J. Chem. 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+2 6.29594900 -28.94680500 +2 2.88211800 -1.44736500 +2 2.90804800 -2.17796400 diff --git a/psi4/share/psi4/basis/vdzp.gbs b/psi4/share/psi4/basis/vdzp.gbs new file mode 100644 index 00000000000..b6064af8994 --- /dev/null +++ b/psi4/share/psi4/basis/vdzp.gbs @@ -0,0 +1,3966 @@ +spherical + +!---------------------------------------------------------------------- +! Basis Set Exchange +! Version v0.9.1+53.gf8c059b.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: vDZP +! Description: Small basis set used in wB97X-3c method +! Role: orbital +! Version: 1 () +! From SuppMat of https://doi.org/10.1063/5.0133026 +! then converted with https://github.com/MolSSI-BSE/basis_set_exchange-historical/commit/f84314b31bc0e30e5a29c274684d6e9ff612466a#diff-7686a8c951e2392d87a59f8d89e5c75f18d2d35c60683ed5b52910076840569c +! then removed Fluorine b/c the ECP lacks a projector +! then added with basis_set_exchange.curate.add_basis(name="vDZP") to a local repo +! then converted with `bse get-basis vDZP psi4` +!---------------------------------------------------------------------- + + +**** +H 0 +S 5 1.00 + 81.8867808750392 8.423954178607741D-003 + 12.2310638613882 6.486128534979155D-002 + 2.78681514418300 0.311400883615701 + 0.775786677407768 0.985308081720946 + 0.223433692783382 1.25681996288288 +S 3 1.00 + 0.331097483644172 5.229230079367555D-002 + 0.107455350812481 0.104139302794245 + 5.068050836473430D-002 0.245115714359886 +P 2 1.00 + 1.41704368419299 0.759765848610671 + 0.290781406697424 1.52284462609757 +**** +He 0 +S 5 1.00 + 248.304359266256 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+2 6.826101 26.484721 +p-h potential + 2 +2 10.279868 299.489474 +2 5.139934 26.466234 +d-h potential + 2 +2 7.349859 124.457595 +2 3.674929 14.035995 +f-h potential + 1 +2 3.034072 21.531031 +g-h potential + 1 +2 4.808857 -21.607597 +PT 0 +PT-ECP 5 60 +h potential + 1 +2 1.000000 0.000000 +s-h potential + 2 +2 13.428651 579.223861 +2 6.714326 29.669491 +p-h potential + 2 +2 10.365944 280.860774 +2 5.182972 26.745382 +d-h potential + 2 +2 7.600479 120.396444 +2 3.800240 15.810921 +f-h potential + 1 +2 3.309569 24.314376 +g-h potential + 1 +2 5.277289 -24.218675 +AU 0 +AU-ECP 4 60 +g potential + 1 +2 1.000000 0.000000 +s-g potential + 2 +2 13.205100 426.846679 +2 6.602550 37.007083 +p-g potential + 2 +2 10.452020 261.199580 +2 5.226010 26.962496 +d-g potential + 2 +2 7.851100 124.790666 +2 3.925550 16.300726 +f-g potential + 2 +2 4.789820 30.490089 +2 2.394910 5.171074 +HG 0 +HG-ECP 5 60 +h potential + 1 +2 1.000000 0.000000 +s-h potential + 2 +2 12.981549 275.737212 +2 6.490774 49.089212 +p-h potential + 2 +2 10.538096 241.540074 +2 5.269048 27.396591 +d-h potential + 2 +2 8.101721 127.867008 +2 4.050860 16.608312 +f-h potential + 1 +2 3.885791 30.364996 +g-h potential + 1 +2 6.240955 -29.473118 +TL 0 +TL-ECP 5 78 +h potential + 1 +2 1.000000 0.000000 +s-h potential + 3 +2 0.326238 -1.016498 +2 1.977541 51.707959 +2 10.000000 73.186683 +p-h potential + 2 +2 0.543063 -2.962673 +2 1.032140 19.730431 +d-h potential + 2 +2 0.354817 2.772690 +2 0.709633 -3.979439 +f-h potential + 1 +2 0.689156 -4.426786 +g-h potential + 1 +2 0.820617 -12.270540 +PB 0 +PB-ECP 5 78 +h potential + 1 +2 1.000000 0.000000 +s-h potential + 3 +2 0.529161 -1.873342 +2 1.456727 20.860797 +2 9.999911 97.587955 +p-h potential + 2 +2 0.678119 -7.768209 +2 1.249013 51.719254 +d-h potential + 2 +2 0.307446 1.300760 +2 0.744930 2.640822 +f-h potential + 1 +2 0.848699 -5.706056 +g-h potential + 1 +2 0.999941 -7.484184 +BI 0 +BI-ECP 5 78 +h potential + 1 +2 1.000000 0.000000 +s-h potential + 3 +2 0.161152 -0.161988 +2 1.509835 14.031690 +2 10.000000 122.047401 +p-h potential + 2 +2 0.760490 -6.188526 +2 1.426415 51.045868 +d-h potential + 2 +2 0.780226 20.535804 +2 0.260075 -0.136196 +f-h potential + 1 +2 0.973608 -6.414226 +g-h potential + 1 +2 1.088195 -6.656064 +PO 0 +PO-ECP 5 78 +h potential + 1 +2 1.000000 0.000000 +s-h potential + 3 +2 0.922386 -4.159304 +2 1.781915 33.830354 +2 10.000000 146.339101 +p-h potential + 2 +2 0.724291 -4.125311 +2 1.363860 35.007078 +d-h potential + 2 +2 0.476979 1.206518 +2 0.953957 13.356125 +f-h potential + 1 +2 1.075454 -6.775174 +g-h potential + 1 +2 1.122096 -5.515441 +AT 0 +AT-ECP 5 78 +h potential + 1 +2 1.000000 0.000000 +s-h potential + 3 +2 0.922386 -5.528461 +2 1.781915 39.568869 +2 10.000000 170.711386 +p-h potential + 2 +2 0.724291 -2.295387 +2 1.363860 25.492920 +d-h potential + 2 +2 0.635972 4.865107 +2 1.271943 14.579413 +f-h potential + 1 +2 1.154108 -6.857867 +g-h potential + 1 +2 1.345115 -7.613039 +RN 0 +RN-ECP 5 78 +h potential + 1 +2 1.000000 0.000000 +s-h potential + 3 +2 0.922386 -5.019005 +2 1.781915 37.036790 +2 10.804601 195.103308 +p-h potential + 2 +2 0.724291 -1.966481 +2 1.363860 23.464059 +d-h potential + 2 +2 0.769400 7.483457 +2 1.538800 9.361900 +f-h potential + 1 +2 1.213897 -6.763150 +g-h potential + 1 +2 1.576469 -9.915662 + diff --git a/psi4/src/export_functional.cc b/psi4/src/export_functional.cc index 82001791228..1e27698e165 100644 --- a/psi4/src/export_functional.cc +++ b/psi4/src/export_functional.cc @@ -122,7 +122,7 @@ void export_functional(py::module &m) { .def(py::init<>()) .def_static("blank", &SuperFunctional::blank, "Initialize a blank SuperFunctional.") - .def_static("XC_build", &SuperFunctional::XC_build, "Builds a SuperFunctional from a XC string.") + .def_static("XC_build", &SuperFunctional::XC_build, "name"_a, "unpolarized"_a, "tweak"_a = py::dict{}, "Builds a SuperFunctional from a XC string.") .def("allocate", &SuperFunctional::allocate, "Allocates the vectors, should be called after ansatz or npoint changes.") .def("compute_functional", &SuperFunctional::compute_functional, diff --git a/psi4/src/psi4/libfunctional/superfunctional.cc b/psi4/src/psi4/libfunctional/superfunctional.cc index b745c36b561..222fa39df94 100644 --- a/psi4/src/psi4/libfunctional/superfunctional.cc +++ b/psi4/src/psi4/libfunctional/superfunctional.cc @@ -78,7 +78,7 @@ void SuperFunctional::common_init() { density_tolerance_ = 0.0; } std::shared_ptr SuperFunctional::blank() { return std::make_shared(); } -std::shared_ptr SuperFunctional::XC_build(std::string name, bool unpolarized) { +std::shared_ptr SuperFunctional::XC_build(std::string name, bool unpolarized, const std::optional>& tweakers_) { // Only allow build from full XC kernels if (name.find("XC_") == std::string::npos) { throw PSIEXCEPTION("XC_build requires full XC_ functional names"); @@ -99,6 +99,11 @@ std::shared_ptr SuperFunctional::XC_build(std::string name, boo sup->set_x_alpha(xc_func->global_exchange()); sup->set_x_beta(xc_func->lr_exchange()); + // User tweakers + if (tweakers_.value().size()) { + xc_func->set_tweak(tweakers_.value(), true); + } + if (xc_func->needs_vv10()) { sup->set_vv10_b(xc_func->vv10_b()); sup->set_vv10_c(xc_func->vv10_c()); diff --git a/psi4/src/psi4/libfunctional/superfunctional.h b/psi4/src/psi4/libfunctional/superfunctional.h index 19f7bb137a9..ab6a3beda42 100644 --- a/psi4/src/psi4/libfunctional/superfunctional.h +++ b/psi4/src/psi4/libfunctional/superfunctional.h @@ -35,6 +35,7 @@ #include #include #include +#include namespace psi { class Functional; @@ -159,7 +160,7 @@ class SuperFunctional { // Build a blank superfunctional static std::shared_ptr blank(); - static std::shared_ptr XC_build(std::string name, bool unpolarized); + static std::shared_ptr XC_build(std::string name, bool unpolarized, const std::optional>& ); // Clones a *polarized*, complete superfunctional. Used, e.g., in spin-symmetry- // breaking eigenvectors of the MO hessian or linear response eigenproblem. diff --git a/pytest.ini b/pytest.ini index a6c09616a9b..9ece9df8c54 100644 --- a/pytest.ini +++ b/pytest.ini @@ -129,7 +129,9 @@ markers = classic-dftd3: "tests using DFTD3 software; skip if unavailable" cfour gcp: "tests using GCP -or- mctc-gcp software; skip if neither available" + mctc-gcp: "tests using mctc-gcp software; skip if unavailable" dftd4: "tests using DFTD4 software; skip if unavailable" + dftd4_350: "tests using at least v3.5 DFTD4 software; skip if unavailable" dftd3_321 memory_profiler diff --git a/tests/dftd4/CMakeLists.txt b/tests/dftd4/CMakeLists.txt index 89c8433f1bd..25876b8fe3f 100644 --- a/tests/dftd4/CMakeLists.txt +++ b/tests/dftd4/CMakeLists.txt @@ -1 +1,2 @@ add_subdirectory(energy) +add_subdirectory(r2scan) diff --git a/tests/dftd4/r2scan/CMakeLists.txt b/tests/dftd4/r2scan/CMakeLists.txt new file mode 100644 index 00000000000..2d4460e91fe --- /dev/null +++ b/tests/dftd4/r2scan/CMakeLists.txt @@ -0,0 +1,3 @@ +include(TestingMacros) + +add_regression_test(dftd4-r2scan "psi;quicktests;dftd4;addon") diff --git a/tests/dftd4/r2scan/input.dat b/tests/dftd4/r2scan/input.dat new file mode 100644 index 00000000000..4e2064dba2c --- /dev/null +++ b/tests/dftd4/r2scan/input.dat @@ -0,0 +1,36 @@ +# Any line starting with the # character is a comment line +#! Sample r2scan-d4/cc-pVDZ H2O computation + +memory 600 mb + +molecule h2o { + O + H 1 0.96 + H 1 0.96 2 104.5 +} + +r2scand4_biggrid_e = -76.38150398 +r2scand4_biggrid_g = [ + [ 0., 0. , 0.01244124], + [ 0., 0.00294003, -0.00622062], + [ 0., -0.00294003, -0.00622062]] + +set e_convergence 8 +set dft_radial_points 99 +set dft_spherical_points 590 +set basis cc-pVDZ + +ene = energy('r2scan-d4') +compare_values(r2scand4_biggrid_e, ene, 6, "r2scan-d4 ene") #TEST + +#set points 5 +#fd = gradient('r2scan-d4/cc-pvdz', dertype=0) +#compare_values(r2scand4_biggrid_e, variable('current energy'), 6, "r2scan-d4 ene") +#compare_values(r2scand4_biggrid_g, fd, 6, "r2scan-d4 grad findif") +#print(fd.np) + +grd = gradient('r2scan-d4/cc-pvdz', dertype=1) +compare_values(r2scand4_biggrid_e, variable('current energy'), 6, "r2scan-d4 ene") #TEST +compare_values(r2scand4_biggrid_g, grd, 4e-5, "r2scan-d4 grad analytic") #TEST +print(grd.np) + diff --git a/tests/dftd4/r2scan/test_input.py b/tests/dftd4/r2scan/test_input.py new file mode 100644 index 00000000000..75c8e49b8ff --- /dev/null +++ b/tests/dftd4/r2scan/test_input.py @@ -0,0 +1,7 @@ +from addons import * + +@uusing("dftd4") +@ctest_labeler("quick") +def test_dftd4_r2scan(): + ctest_runner(__file__) + diff --git a/tests/docs-dft/input.dat b/tests/docs-dft/input.dat index db9b6db62a6..f6043410204 100644 --- a/tests/docs-dft/input.dat +++ b/tests/docs-dft/input.dat @@ -115,14 +115,14 @@ def header(filep, label, caption): #filep.write('\n.. _`table:dft_%s`:\n' % (label)) filep.write('\n.. table:: %s\n\n' % (caption)) - filep.write(' +-%35s-+-%80s-+-%10s-+-%10s-+-%10s-+-%10s-+-%10s-+-%10s-+-%20s-+-%20s-+-%75s-+\n' % - (35 * '-', 80 * '-', 10 * '-', 10 * '-', 10 * '-', 10 * '-', 10 * '-', 10 * '-', 20 * '-', + filep.write(' +-%35s-+-%120s-+-%10s-+-%10s-+-%10s-+-%10s-+-%10s-+-%10s-+-%20s-+-%20s-+-%75s-+\n' % + (35 * '-', 120 * '-', 10 * '-', 10 * '-', 10 * '-', 10 * '-', 10 * '-', 10 * '-', 20 * '-', 20 * '-', 75 * '-')) - filep.write(' | %35s | %80s | %10s | %10s | %10s | %10s | %10s | %10s | %20s | %20s | %75s |\n' % + filep.write(' | %35s | %120s | %10s | %10s | %10s | %10s | %10s | %10s | %20s | %20s | %75s |\n' % ('Name', 'Description', 'GGA?', 'Meta?', 'X_LRC?', 'X_Hybrid?', 'C_LRC?', 'C_Hybrid?', 'C_SCS? SS/OS', 'Dispersion?', 'Dispersion Description')) - filep.write(' +=%35s=+=%80s=+=%10s=+=%10s=+=%10s=+=%10s=+=%10s=+=%10s=+=%20s=+=%20s=+=%75s=+\n' % - (35 * '=', 80 * '=', 10 * '=', 10 * '=', 10 * '=', 10 * '=', 10 * '=', 10 * '=', 20 * '=', + filep.write(' +=%35s=+=%120s=+=%10s=+=%10s=+=%10s=+=%10s=+=%10s=+=%10s=+=%20s=+=%20s=+=%75s=+\n' % + (35 * '=', 120 * '=', 10 * '=', 10 * '=', 10 * '=', 10 * '=', 10 * '=', 10 * '=', 20 * '=', 20 * '=', 75 * '=')) @@ -131,21 +131,21 @@ def dispheader(filep, label, caption): #filep.write('\n.. _`table:dft_%s`:\n' % (label)) filep.write('\n.. table:: %s\n\n' % (caption)) - filep.write(' +-%35s-+-%80s-+-%10s-+-%10s-+-%10s-+-%10s-+-%10s-+-%10s-+-%20s-+-%75s-+\n' % - (35 * '-', 80 * '-', 10 * '-', 10 * '-', 10 * '-', 10 * '-', 10 * '-', 10 * '-', + filep.write(' +-%35s-+-%120s-+-%10s-+-%10s-+-%10s-+-%10s-+-%10s-+-%10s-+-%20s-+-%75s-+\n' % + (35 * '-', 120 * '-', 10 * '-', 10 * '-', 10 * '-', 10 * '-', 10 * '-', 10 * '-', 20 * '-', 75 * '-')) - filep.write(' | %35s | %80s | %10s | %10s | %10s | %10s | %10s | %10s | %20s | %75s |\n' % + filep.write(' | %35s | %120s | %10s | %10s | %10s | %10s | %10s | %10s | %20s | %75s |\n' % ('Name', 'Description', 'S6', 'S8', 'SR6', 'ALPHA6', 'A1', 'A2', 'Dispersion?', 'Dispersion Description')) - filep.write(' +=%35s=+=%80s=+=%10s=+=%10s=+=%10s=+=%10s=+=%10s=+=%10s=+=%20s=+=%75s=+\n' % - (35 * '=', 80 * '=', 10 * '=', 10 * '=', 10 * '=', 10 * '=', 10 * '=', 10 * '=', + filep.write(' +=%35s=+=%120s=+=%10s=+=%10s=+=%10s=+=%10s=+=%10s=+=%10s=+=%20s=+=%75s=+\n' % + (35 * '=', 120 * '=', 10 * '=', 10 * '=', 10 * '=', 10 * '=', 10 * '=', 10 * '=', 20 * '=', 75 * '=')) def body(filep, funcdict, fctl): """Function to write line of reST table.""" - filep.write(' | %35s | %80s | %10s | %10s | %10s | %10s | %10s | %10s | %20s |' % + filep.write(' | %35s | %120s | %10s | %10s | %10s | %10s | %10s | %10s | %20s |' % (funcdict[fctl]['name'], funcdict[fctl]['description'], tf(funcdict[fctl]['is_gga']), tf(funcdict[fctl]['is_meta']), tf(funcdict[fctl]['is_x_lrc'], funcdict[fctl]['x_omega']), @@ -161,23 +161,23 @@ def body(filep, funcdict, fctl): else: filep.write(' %20s | %75s |\n' % (' --- ', ' --- ')) - filep.write(' +-%35s-+-%80s-+-%10s-+-%10s-+-%10s-+-%10s-+-%10s-+-%10s-+-%20s-+-%20s-+-%75s-+\n' % - (35 * '-', 80 * '-', 10 * '-', 10 * '-', 10 * '-', 10 * '-', 10 * '-', 10 * '-', 20 * '-', + filep.write(' +-%35s-+-%120s-+-%10s-+-%10s-+-%10s-+-%10s-+-%10s-+-%10s-+-%20s-+-%20s-+-%75s-+\n' % + (35 * '-', 120 * '-', 10 * '-', 10 * '-', 10 * '-', 10 * '-', 10 * '-', 10 * '-', 20 * '-', 20 * '-', 75 * '-')) def dispbody(filep, funcdict, fctl): """Function to write line of reST table.""" - filep.write(' | %35s | %80s | %10s | %10s | %10s | %10s | %10s | %10s | %20s | %75s |\n' % + filep.write(' | %35s | %120s | %10s | %10s | %10s | %10s | %10s | %10s | %20s | %75s |\n' % (funcdict[fctl]['name'], funcdict[fctl]['description'], tf3(funcdict[fctl]['s6']), tf3(funcdict[fctl]['s8']), tf3(funcdict[fctl]['sr6']), tf3(funcdict[fctl]['alpha6']), tf3(funcdict[fctl]['a1']), tf3(funcdict[fctl]['a2']), funcdict[fctl]['dispersion_name'], funcdict[fctl]['dispersion_description'])) - filep.write(' +-%35s-+-%80s-+-%10s-+-%10s-+-%10s-+-%10s-+-%10s-+-%10s-+-%20s-+-%75s-+\n' % - (35 * '-', 80 * '-', 10 * '-', 10 * '-', 10 * '-', 10 * '-', 10 * '-', 10 * '-', 20 * '-', 75 * '-')) + filep.write(' +-%35s-+-%120s-+-%10s-+-%10s-+-%10s-+-%10s-+-%10s-+-%10s-+-%20s-+-%75s-+\n' % + (35 * '-', 120 * '-', 10 * '-', 10 * '-', 10 * '-', 10 * '-', 10 * '-', 10 * '-', 20 * '-', 75 * '-')) fall = open('autodoc_dft_all.rst', 'w') diff --git a/tests/gcp/CMakeLists.txt b/tests/gcp/CMakeLists.txt index 9fbfc6a607e..f02ae5f496f 100644 --- a/tests/gcp/CMakeLists.txt +++ b/tests/gcp/CMakeLists.txt @@ -3,3 +3,5 @@ add_subdirectory(hf3c) add_subdirectory(hf3c-gradient) add_subdirectory(hf3c-hessian) add_subdirectory(dft-custom-hybrid) +add_subdirectory(r2scan3c) +add_subdirectory(b973c) diff --git a/tests/gcp/b973c/CMakeLists.txt b/tests/gcp/b973c/CMakeLists.txt new file mode 100644 index 00000000000..5dc8a713852 --- /dev/null +++ b/tests/gcp/b973c/CMakeLists.txt @@ -0,0 +1,3 @@ +include(TestingMacros) + +add_regression_test(gcp-b973c "psi;quicktests;dftd3;gcp;addon") diff --git a/tests/gcp/b973c/input.dat b/tests/gcp/b973c/input.dat new file mode 100644 index 00000000000..909ef0a5d22 --- /dev/null +++ b/tests/gcp/b973c/input.dat @@ -0,0 +1,37 @@ +# Any line starting with the # character is a comment line +#! Sample B97-3c H2O computation + +memory 600 mb + +molecule h2o { + O + H 1 0.96 + H 1 0.96 2 104.5 +} + +b973c_biggrid_e = -76.39769005 +b973c_biggrid_g = [ + [ 0., 0. , 0.00401722], + [ 0., 0.0010378, -0.00200861], + [ 0., -0.0010378, -0.00200861]] + + +set e_convergence 8 +set dft_radial_points 99 +set dft_spherical_points 590 +set basis cc-pVDZ + +ene = energy('b973c/') # slash unsets basis from above +compare_values(b973c_biggrid_e, variable('SCF TOTAL ENERGY'), 6, 'b97-3c ene') #TEST +compare_values(b973c_biggrid_e, ene, 6, 'b97-3c ene') #TEST + +#fd = gradient('b97-3c/', dertype=0) +#compare_values(b973c_biggrid_e, variable('current energy'), 6, "b97-3c ene") #TEST +#compare_values(b973c_biggrid_g, fd, 6, "b97-3c grad findif") #TEST +#print(fd.np) + +grd = gradient('b97-3c/', dertype=1) +compare_values(b973c_biggrid_e, variable('current energy'), 6, "b97-3c ene") #TEST +compare_values(b973c_biggrid_g, grd, 5, "b97-3c grad analytic") #TEST +print(grd.np) + diff --git a/tests/gcp/b973c/test_input.py b/tests/gcp/b973c/test_input.py new file mode 100644 index 00000000000..d4f7e680633 --- /dev/null +++ b/tests/gcp/b973c/test_input.py @@ -0,0 +1,8 @@ +from addons import * + +@uusing("mctc-gcp") +@uusing("s-dftd3") +@ctest_labeler("quick") +def test_gcp_b973c(): + ctest_runner(__file__) + diff --git a/tests/gcp/r2scan3c/CMakeLists.txt b/tests/gcp/r2scan3c/CMakeLists.txt new file mode 100644 index 00000000000..d29d5a23b94 --- /dev/null +++ b/tests/gcp/r2scan3c/CMakeLists.txt @@ -0,0 +1,3 @@ +include(TestingMacros) + +add_regression_test(gcp-r2scan3c "psi;quicktests;dftd4;gcp;addon") diff --git a/tests/gcp/r2scan3c/input.dat b/tests/gcp/r2scan3c/input.dat new file mode 100644 index 00000000000..b69ea59e5d3 --- /dev/null +++ b/tests/gcp/r2scan3c/input.dat @@ -0,0 +1,37 @@ +# Any line starting with the # character is a comment line +#! Sample r2scan-3c H2O computation + +memory 600 mb + +molecule h2o { + O + H 1 0.96 + H 1 0.96 2 104.5 +} + +r2scan3c_biggrid_e = -76.41835894 +r2scan3c_biggrid_g = [ + [ 0., 0. , 0.00270896], + [ 0., 0.00079913, -0.00135448], + [ 0., -0.00079913, -0.00135448]] + + +set e_convergence 8 +set dft_radial_points 99 +set dft_spherical_points 590 +set basis cc-pVDZ + +ene = energy('r2scan3c/') # slash unsets basis from above +compare_values(r2scan3c_biggrid_e, variable('SCF TOTAL ENERGY'), 6, 'r2scan-3c ene') #TEST +compare_values(r2scan3c_biggrid_e, ene, 6, 'r2scan-3c ene') #TEST + +#fd = gradient('r2scan-3c/', dertype=0) +#compare_values(r2scan3c_biggrid_e, variable('current energy'), 6, "r2scan-3c ene") #TEST +#compare_values(r2scan3c_biggrid_g, fd, 6, "r2scan-3c grad findif") #TEST +#print(fd.np) + +grd = gradient('r2scan-3c/', dertype=1) +compare_values(r2scan3c_biggrid_e, variable('current energy'), 6, "r2scan-3c ene") #TEST +compare_values(r2scan3c_biggrid_g, grd, 4e-5, "r2scan-3c grad analytic") #TEST +print(grd.np) + diff --git a/tests/gcp/r2scan3c/test_input.py b/tests/gcp/r2scan3c/test_input.py new file mode 100644 index 00000000000..01c4ea5171c --- /dev/null +++ b/tests/gcp/r2scan3c/test_input.py @@ -0,0 +1,8 @@ +from addons import * + +@uusing("mctc-gcp") +@uusing("dftd4_350") +@ctest_labeler("quick") +def test_gcp_r2scan3c(): + ctest_runner(__file__) + diff --git a/tests/pytests/conftest.py b/tests/pytests/conftest.py index 273d2dc079b..8c87af96b4f 100644 --- a/tests/pytests/conftest.py +++ b/tests/pytests/conftest.py @@ -48,6 +48,7 @@ def tear_down(): "grid*", "pytest_output.*h5", "pytest_output.dat", + "pytest_output.log", "pytest_output.*grad", "*pcmsolver.inp", "PEDRA.OUT*", diff --git a/tests/pytests/test_dftd3.py b/tests/pytests/test_dftd3.py index 4cc9e0dec14..2d4bda11a09 100644 --- a/tests/pytests/test_dftd3.py +++ b/tests/pytests/test_dftd3.py @@ -1,6 +1,7 @@ import pytest +import numpy as np from utils import * -from addons import uusing +from addons import using, uusing import psi4 @@ -40,3 +41,147 @@ def test_dftd3_dft_grad_lr3(): analytic = psi4.gradient('wB97X-D3BJ', dertype=1) assert compare_matrices(analytic, FD_wb97x_d3, 5, "wB97X-D3BJ Analytic vs Store") + +# Orca about 400,770 ! HF-3c NoRI TightSCF angs %METHOD AngularGrid 7 IntAcc 29.0 GridPruning Unpruned end +s16_hf3c_xc_orca = np.array([-153.79456839, -77.49902272, -76.29481930]) +s16_hf3c_disp_orca = np.array([-0.024367755, -0.014320824, -0.008066062]) +# grep 'gCP+bas correction' +s16_hf3c_gcp_orca = np.array([-0.016246604, -0.001871046, -0.014680228]) +# grep 'Total correction to HF/MINIX' +s16_hf3c_gcp_orca = np.array([-0.040614359, -0.016191870, -0.022746290]) +s16_hf3c_final_orca = np.array([-153.835182748371, -77.515214592777, -76.317565590919]) + +# > s-dftd3 s16di.tmol --bj-param 1.0 0.8777 0.4171 2.9149 +s16_hf3c_sdftd3 = np.array([-2.4367755433608E-02, -1.4320824084920E-02, -8.0660621301533E-03]) + +# Orca about 400,770 ! PBEh-3c NoRI TightSCF angs %METHOD AngularGrid 7 IntAcc 29.0 GridPruning Unpruned end +# grep 'Total Energy' +s16_pbeh3c_xc_orca = np.array([-155.55536461, -78.40881605, -77.14361375]) +# grep 'Dispersion correction' +s16_pbeh3c_disp_orca = np.array([-0.002717357, -0.001301388 -0.000698117]) +# grep 'gCP correction' +s16_pbeh3c_gcp_orca = np.array([0.007221336, 0.004956005, 0.001998163]) +# grep 'FINAL SINGLE POINT ENERGY' +s16_pbeh3c_final_orca = np.array([-155.550860629116, -78.405161432347, -77.142313701120]) + +# > s-dftd3 s16di.tmol --bj-param 1.0 0.0 0.4860 4.5000 +s16_pbeh3c_sdftd3 = np.array([-2.7171815555163E-03, -1.3016040877044E-03, -6.9806156762005E-04]) + +# Orca about 400,770 ! B97-3c NoRI TightSCF angs %METHOD AngularGrid 7 IntAcc 29.0 GridPruning Unpruned end +s16_b973c_xc_orca = np.array([-155.79596752, -78.52480800, -77.26992220]) +s16_b973c_disp_orca = np.array([-0.010633212, -0.005635464, -0.003247342]) +s16_b973c_gcp_orca = np.array([-0.027189940, -0.014493561, -0.012690835]) +s16_b973c_final_orca = np.array([-155.833790674968, -78.544937023820, -77.285860375503]) + +# > s-dftd3 s16di.tmol --bj-param 1.0 1.50 0.37 4.10 +s16_b973c_sdftd3 = np.array([-1.0633036221941E-02, -5.6356801553795E-03, -3.2472858339059E-03]) + +# Orca about 400,770 ! R2SCAN NoRI def2-mTZVPP angs %METHOD AngularGrid 7 IntAcc 29.0 GridPruning Unpruned end (note not tight) +s16_r2scan_final_orca = np.array([-155.86137806, -78.55690019, -77.30233380]) +# > dftd4 s16di.tmol --param 1.0 0.0 0.42 5.65 --mbdscale 2.0 --zeta 2.0 1.0 +s16_r2scan3c_dftd4 = np.array([-1.4455457680017e-03, -6.2041477166000e-04, -3.3971225644558e-04]) +# > mctc-gcp s16di.tmol -l r2scan3 +s16_r2scan3c_mctcgcp = np.array([0.0020969558, 0.0016932666, 0.0003797674]) + +# Orca about 400,770 ! wB97X-D4 NoRI TightSCF angs %METHOD AngularGrid 7 IntAcc 29.0 GridPruning Unpruned +# D4A1 0.2464 D4A2 4.737 D4S6 1.0 D4S8 0.0 D4S9 1.0 end (plus vDZP user-defined basis) +s16_wb97x3c_xc_orca = np.array([-26.27034106, -13.76904046, -12.49962806]) +s16_wb97x3c_disp_orca = np.array([-0.004825743, -0.002498220, -0.001432302]) +s16_wb97x3c_final_orca = np.array([-26.275166807430, -13.771538675222, -12.501060363754]) + +# wb97x-d3 from suppmat p35 of https://doi.org/10.1063/5.0133026 +# > dftd4 s16di.tmol --param 1.0 0.0 0.2464 4.737 --mbdscale 1.0 +s16_wb97x3c_dftd4 = np.array([-4.8257433806220e-03, -2.4982196402379e-03, -1.4323024694511e-03]) + +#d4.bj-eeq-atm = { s8=0.60187490, a1=0.51559235, a2=5.77342911, doi="10.1063/5.0041008" } +# > dftd4 s16ma.tmol --param 1.0 0.60187490 0.51559235 5.77342911 --mbdscale 1.0 +s16_r2scan_dftd4 = np.array([-1.1296999851733E-03, -4.4567923427274E-04, -2.4728471580494E-04]) + +# > dftd4 s16di.tmol --param 1.0 0.8324 0.4944 5.9019 --mbdscale 1.0 +#s16_r2scanh_dftd4 = np.array([ + +#[parameter.r2scan0] +# > dftd4 s16di.tmol --param 1.0 0.8992 0.4778 5.8779 --mbdscale 1.0 +#s16_r2scan0_dftd4 = np.array([ + +# > dftd4 s16di.tmol --param 1.0 1.0471 0.4574 5.8969 --mbdscale 1.0 +s16_r2scan50_dftd4 = np.array([-1.4008964960682E-03, -5.5551918498700E-04, -3.1465561625320E-04]) + +# refs from psi4, not external +s16_r2scan0_psi4 = np.array([-155.6718657, -78.4640942, -77.2052683]) +s16_r2scanh_psi4 = np.array([-155.6812544, -78.4677956, -77.2110203]) +s16_r2scan50_psi4 = np.array([-155.6575747, -78.4586347, -77.1962996]) + + +@pytest.mark.nbody +@pytest.mark.parametrize("mode", [ + pytest.param("abs", marks=pytest.mark.long), + pytest.param("ie", marks=pytest.mark.quick), +]) +@pytest.mark.parametrize("mtdbas,ref", [ + pytest.param("hf-3c/", s16_hf3c_final_orca, marks=[*using("dftd3"), *using("gcp")]), # MINIX + pytest.param("pbeh-3c/", s16_pbeh3c_final_orca, marks=[*using("dftd3"), *using("gcp")]), # def2-mSVP + pytest.param("b97-3c/", s16_b973c_final_orca, marks=[*using("dftd3"), *using("mctc-gcp")]), # def2-mTZVP + pytest.param("r2scan0/def2-svp", s16_r2scan0_psi4), + pytest.param("r2scanh/def2-svp", s16_r2scanh_psi4), + pytest.param("r2scan50-d4/def2-svp", s16_r2scan50_psi4 + s16_r2scan50_dftd4, marks=using("dftd4")), + pytest.param("r2scan50/def2-svp", s16_r2scan50_psi4), + pytest.param("r2scan-d4/def2-mTZVPP", s16_r2scan_final_orca + s16_r2scan_dftd4, marks=using("dftd4")), + pytest.param("r2scan/def2-mTZVPP", s16_r2scan_final_orca), + pytest.param("r2scan-3c/", s16_r2scan_final_orca + s16_r2scan3c_dftd4 + s16_r2scan3c_mctcgcp, marks=[*using("dftd4_350"), *using("mctc-gcp")]), # def2-mTZVPP + pytest.param("wb97x-3c/", s16_wb97x3c_xc_orca + s16_wb97x3c_dftd4, marks=using("dftd4")), # vDZP +]) +def test_grimme_3c(mtdbas, ref, mode): + + s16di = psi4.geometry(""" + # ang C 0.000000 -0.667578 -2.124659 + # ang C 0.000000 0.667578 -2.124659 + # ang H 0.923621 -1.232253 -2.126185 + # ang H -0.923621 -1.232253 -2.126185 + # ang H -0.923621 1.232253 -2.126185 + # ang H 0.923621 1.232253 -2.126185 + # ang -- + # ang C 0.000000 0.000000 2.900503 + # ang C 0.000000 0.000000 1.693240 + # ang H 0.000000 0.000000 0.627352 + # ang H 0.000000 0.000000 3.963929 + units au + C 0.00000000 -1.26153959 -4.01502362 + C 0.00000000 1.26153959 -4.01502362 + H 1.74539073 -2.32862069 -4.01790734 + H -1.74539073 -2.32862069 -4.01790734 + H -1.74539073 2.32862069 -4.01790734 + H 1.74539073 2.32862069 -4.01790734 + -- + C 0.00000000 0.00000000 5.48115630 + C 0.00000000 0.00000000 3.19975986 + H 0.00000000 0.00000000 1.18552346 + H 0.00000000 0.00000000 7.49074019 + symmetry c1 + """) + kcal = psi4.driver.constants.hartree2kcalmol + + if mode == "abs": + psi4.set_options({ + "scf_type": "direct", + "dft_radial_points": 300, + "dft_spherical_points": 770, + "e_convergence": 8, + "d_convergence": 8, + }) + + ene = psi4.energy(mtdbas) + assert psi4.compare_values(ref[0], ene, 5, mtdbas) + + if mode == "ie": + psi4.set_options({ + "scf_type": "pk", + "dft_radial_points": 99, + "dft_spherical_points": 302, + "e_convergence": 8, + "d_convergence": 8, + }) + psi4.set_options({'basis': 'cc-pvdz'}) # try to confuse method + ene = psi4.energy(mtdbas, bsse_type='nocp') + assert psi4.compare_values(kcal * (ref[0] - ref[1] - ref[2]), kcal * ene, 1.1e-3, mtdbas) +