allow and prefer simple-dftd3 and mctc-gcp (#2791)

* allow and prefer simple-dftd3 and mctc-gcp

* sdftd3: fixups

* compensate dftd3 pairwise matrix

* fix up last tests

* actually have the right qcng now

* some docs

* qcng 0.26

* fixes

* more docs

* yaml format fixes

* bit more docs

.azure-pipelines/azure-pipelines-linux.yml

@@ -99,7 +99,7 @@ jobs:
  pytest-xdist \
  msgpack-python \
  conda-forge::qcelemental \
- conda-forge::qcengine=0.25.0 \
+ conda-forge::qcengine=0.26.0 \
  conda-forge::optking \
  scipy
  source activate p4env

.azure-pipelines/azure-pipelines-windows.yml

@@ -137,7 +137,7 @@ jobs:
  conda-forge::libxc ^
  psi4/label/dev::libint2=*=h2e52968_4 ^
  conda-forge::qcelemental ^
- conda-forge::qcengine=0.25.0 ^
+ conda-forge::qcengine=0.26.0 ^
  conda-forge::optking ^
  scipy
  conda install --only-deps anaconda-client

.github/workflows/ecosystem.yml

@@ -116,7 +116,7 @@ jobs:
  - psi4/label/dev::gau2grid
  - psi4/label/dev::libint2
  - psi4/label/dev::qcelemental
- - psi4/label/dev::qcengine=0.25.0
+ - psi4/label/dev::qcengine=0.26.0
  - psi4/label/dev::libxc
  # qc opt'l
  - psi4/label/dev::ambit
@@ -179,7 +179,7 @@ jobs:
  - psi4/label/dev::gau2grid
  - psi4/label/dev::libint2
  - psi4/label/dev::qcelemental
- - psi4/label/dev::qcengine=0.25.0
+ - psi4/label/dev::qcengine=0.26.0
  - psi4/label/dev::libxc
  # qc req'd from buildtime
  - psi4/label/dev::ambit
@@ -190,10 +190,10 @@ jobs:
  - psi4/label/dev::pcmsolver
  - psi4/label/dev::simint
  # qc opt'l
- - psi4/label/dev::dftd3
+ #- psi4/label/dev::dftd3
  - psi4/label/dev::pylibefp
  - psi4/label/dev::fockci
- - psi4/label/dev::gcp
+ #- psi4/label/dev::gcp
  - psi4/label/dev::mp2d
  - psi4/label/dev::resp
  - psi4/label/dev::snsmp2
@@ -217,13 +217,15 @@ jobs:
  # qc opt'l
  - adcc
  - cppe
+ - dftd3-python
  - dftd4-python
+ - gcp-correction
  - geometric
  - openfermion>=1.0
  - openfermionpsi4
  - pyddx
  - pymdi
- - qcengine=0.25.0
+ - qcengine=0.26.0
  - qcfractal
  - qcportal
 
@@ -265,7 +267,7 @@ jobs:
  - gau2grid
  - psi4/label/dev::libint2
  - qcelemental
- - qcengine=0.25.0
+ - qcengine=0.26.0
  - libxc
  # qc req'd from buildtime
  #- psi4/label/dev::ambit
@@ -278,11 +280,13 @@ jobs:
  # qc opt'l
  #- adcc
  #- cppe
- - psi4/label/dev::dftd3
+ #- psi4/label/dev::dftd3
+ - dftd3-python
  - dftd4-python
  #- psi4/label/dev::pylibefp
  #- psi4/label/dev::fockci
- - psi4/label/dev::gcp
+ #- psi4/label/dev::gcp
+ - gcp-correction
  - geometric
  #- psi4/label/dev::mp2d
  #- openfermionpsi4

conda/win/meta.yaml

@@ -16,13 +16,14 @@ requirements:
  - pytest>=7.0.1
  - python={{ PY_VER }}
  - qcelemental=0.25.1
- - qcengine=0.25.0
+ - qcengine=0.26.0
  - msgpack-python
+ - optking
  - gau2grid
  - libint2 2.6.0 h2e52968_4
  - libxc
- - dftd3
- - gcp
+ - dftd3-python
+ - gcp-correction
  - scipy
 
 build:

doc/sphinxman/source/build_planning.rst

@@ -314,8 +314,14 @@ Additionally, there are runtime-loaded capabilities:
 
 * dftd3 |w---w| :ref:`[what is DFTD3?] <sec:dftd3>`
 
+* simple-dftd3 |w---w| :ref:`[what is DFTD3?] <sec:dftd3>` (Nov 2022; added by v1.7) preferred alternative to dftd3 https://github.com/dftd3/simple-dftd3
+
 * gcp |w---w| :ref:`[what is gCP?] <sec:gcp>`
 
+* mctc-gcp |w---w| :ref:`[what is gCP?] <sec:gcp>` (Nov 2022; added by v1.7) preferred alternative to gcp https://github.com/grimme-lab/gcp
+
+* dftd4 |w---w| <sec:dftd3> https://github.com/dftd4/dftd4
+
 * mrcc |w---w| :ref:`[what is MPCC?] <sec:mrcc>`
 
 * v2rdm_casscf |w---w| :ref:`[what is v2rdm_casscf?] <sec:v2rdm_casscf>`

doc/sphinxman/source/fisapt.rst

@@ -209,6 +209,23 @@ be breaking down. We also *strongly discourage* the cutting of double,
 triple, or aromatic bonding motifs when partitioning the molecule into fragments
 |w--w| cuts across only simple sigma bonds are encouraged.
 
+.. caution:: November 2022, previous to QCEngine v0.26.0 and Psi4
+ v1.7.0, there was a scaling inconsistency in the pairwise analysis
+ such that :psivar:`2-BODY PAIRWISE DISPERSION CORRECTION ANALYSIS`
+ was doubled when generated from dftd3 compared to the output from other
+ programs (s-dftd3 and dftd4). This shows up in the QCVariable and in the
+ ``Empirical_Disp.dat`` file written during ``energy("fisapt0-d3")`` (all
+ -D3 variants). Fortunately, the ``fsapt.py`` script compensated
+ for dftd3 (by far the most used program for this task). Users of the
+ pairwise analysis should take care to use the new QCEngine
+ AND ``fsapt.py`` script distributed with NEW Psi4. ``fisapt0-d4`` run
+ with previous Psi4/fsapt.py will be wrong. ``fisapt0-d3`` run with previous
+ Psi4/fsapt.py but new QCEngine will be wrong. If you've got legacy
+ calculations, it is extremely easy to check or reanalyze them to
+ salvage them, so please contact the developers with the circumstances
+ for guidance.
+
+
 Order-1 Visualization with PyMol
 ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
 

doc/sphinxman/source/gcp.rst

@@ -57,19 +57,24 @@ Installation
 * .. image:: https://anaconda.org/psi4/gcp/badges/version.svg
  :target: https://anaconda.org/psi4/gcp
 
-* gCP is available as a conda package for Linux and macOS (and Windows, through the Ubuntu shell).
+* 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.
+
+* gCP is available as a conda package for Linux and macOS and Windows.
 
 * If using the Psi4conda installer, gCP has already been installed alongside.
 
-* If using the |PSIfour| conda package, the gcp conda package can
- be obtained through ``conda install gcp -c psi4`` or ``conda install
- psi4-rt -c psi4``.
+* If using the |PSIfour| conda package, the classic gcp conda package can
+ be obtained through ``conda install gcp -c psi4`` or the newer implementation
+ through ``conda install gcp-correction -c conda-forge``.
 
 * If using |PSIfour| built from source, and anaconda or miniconda has
  already been installed (instructions at :ref:`sec:quickconda`),
- the gcp executable can be obtained through ``conda install gcp -c psi4``.
+ the gcp executable can be obtained through ``conda install gcp -c psi4``
+ or ``conda install gcp-correction -c conda-forge``.
 
-* To remove a conda installation, ``conda remove gcp``.
+* To remove a conda installation, ``conda remove gcp`` or ``conda remove gcp-correction``.
 
 **Source**
 
@@ -81,8 +86,9 @@ Installation
  (essentially, download the freely available tarball, unpack the source,
  edit the Makefile to select a Fortran compiler, and run make).
 
-To be used by |PSIfour|, the program binary (``gcp``) must be
-found in your :envvar:`PSIPATH` or :envvar:`PATH` (in that order). If
+To be used by |PSIfour|, the program binary (``gcp`` or ``mctc-gcp``) must be
+found in your :envvar:`PATH` so that QCEngine can detect it. Check if and where
+found through ``qcengine info``. If
 |PSIfour| is unable to execute the binary, an error will be reported.
 To preferentially use a particular gcp compilation, simply adjust its
 position in the path environment variables.
@@ -93,8 +99,10 @@ 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 :ref:`DFTD3
-<sec:dftd3>` executable must also be available for these methods to
+[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 <sec: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

doc/sphinxman/source/glossary_psivariables.rst

@@ -2033,3 +2033,8 @@ PSI Variables by Alpha
 
  Vibrational zero-point energy [E_h] at 0 [K].
 
+.. psivar:: 2-BODY PAIRWISE DISPERSION CORRECTION ANALYSIS
+
+ The interatomic contributions to the dispersion correction [E_h].
+ Sums to the dispersion energy.
+

external/upstream/qcengine/CMakeLists.txt

@@ -1,6 +1,6 @@
 if(NOT (${CMAKE_DISABLE_FIND_PACKAGE_qcengine}))
  include(FindPythonModule)
- find_python_module(qcengine ATLEAST 0.25.0 QUIET)
+ find_python_module(qcengine ATLEAST 0.26.0 QUIET)
 endif()
 
 if(${qcengine_FOUND})
@@ -21,7 +21,7 @@ else()
  ExternalProject_Add(qcengine_external
  DEPENDS qcelemental_external
  BUILD_ALWAYS 1
- URL https://github.com/MolSSI/QCEngine/archive/v0.25.0.tar.gz
+ URL https://github.com/MolSSI/QCEngine/archive/v0.26.0.tar.gz
  CONFIGURE_COMMAND ""
  UPDATE_COMMAND ""
  BUILD_COMMAND ${Python_EXECUTABLE} setup.py build

psi4/driver/procrouting/dft/dh_functionals.py

@@ -164,7 +164,7 @@
  "ss": 0.40,
  },
  "dispersion": {
- "type": "d3bj",
+ "type": "d3bj2b",
  "params": {
  "s6": 0.57,
  "a2": 5.4,
@@ -325,7 +325,7 @@
  "ss": 0.22
  },
  "dispersion": {
- "type": "d3bj",
+ "type": "d3bj2b",
  "params": {
  "s6": 0.48,
  "a2": 5.6,
@@ -480,7 +480,7 @@
  "citation": ' S. Kozuch, J.M.L. Martin, J. Comp. Chem., 34, 2327-2344, 2013\n',
  "description": ' DSD-PBEPBE-D3BJ Dispersion-corrected SCS Double Hybrid XC Functional\n',
  "dispersion": {
- "type": "d3bj",
+ "type": "d3bj2b",
  "params": {
  "s6": 0.78,
  "a2": 6.1,
@@ -758,7 +758,7 @@ def get_pwpb95_tweaks():
  "citation": ' S. Kozuch, J.M.L. Martin, J. Comp. Chem., 34, 2327-2344, 2013\n',
  "description": ' DSD-PBEB95-D3BJ Dispersion-corrected SCS Double Hybrid Meta-GGA XC Functional\n',
  "dispersion": {
- "type": "d3bj",
+ "type": "d3bj2b",
  "params": {
  "s6": 0.61,
  "a2": 6.2,

psi4/driver/procrouting/dft/gga_functionals.py

@@ -239,7 +239,7 @@
  "GGA_XC_B97_D": {}
  },
  "dispersion": {
- "type": "d3zero",
+ "type": "d3zero2b",
  "params": {
  's6': 1.0,
  's8': 0.909,
@@ -256,7 +256,7 @@
  "GGA_XC_B97_D": {}
  },
  "dispersion": {
- "type": "d3bj",
+ "type": "d3bj2b",
  "params": {
  's6': 1.000,
  's8': 2.2609,
@@ -272,7 +272,7 @@
  "GGA_XC_B97_D": {}
  },
  "dispersion": {
- "type": "d3mzero",
+ "type": "d3mzero2b",
  "params": {
  's6': 1.000,
  's8': 1.020078,
@@ -288,7 +288,7 @@
  "GGA_XC_B97_D": {}
  },
  "dispersion": {
- "type": "d3mbj",
+ "type": "d3mbj2b",
  "params": {
  's6': 1.000,
  's8': 1.206988,

psi4/driver/procrouting/dft/hyb_functionals.py

@@ -114,7 +114,7 @@
  },
  "c_functionals": {},
  "dispersion": {
- "type": "d3bj",
+ "type": "d3bj2b",
  "params": {
  's6': 1.000,
  's8': 0.8777,
@@ -149,7 +149,7 @@
  }
  },
  "dispersion": {
- "type": "d3bj",
+ "type": "d3bj2b",
  "params": {
  's6': 1.000,
  's8': 0.0000,
@@ -534,7 +534,7 @@ def get_pw6b95_tweaks():
  },
  "dispersion": {
  "nlc": False,
- "type": "d3bj",
+ "type": "d3bj2b",
  "citation": ' A. Najib, L. Goerigk, J. Comput. Theory Chem.,14, 5725, 2018\n',
  "params": {
  's6': 1.000,
@@ -557,7 +557,7 @@ def get_pw6b95_tweaks():
  },
  "dispersion": {
  "nlc": False,
- "type": "d3bj",
+ "type": "d3bj2b",
  "citation": ' A. Najib, L. Goerigk, J. Comput. Theory Chem.,14 5725, 2018\n',
  "params": {
  's6': 1.000,

psi4/driver/procrouting/dft/libxc_functionals.py

@@ -110,7 +110,7 @@
 funcs.append({"name": "wB97" , "xc_functionals": {"HYB_GGA_XC_WB97" : {}}})
 funcs.append({"name": "wB97X" , "xc_functionals": {"HYB_GGA_XC_WB97X" : {}}})
 funcs.append({"name": "wB97X-D" , "xc_functionals": {"HYB_GGA_XC_WB97X_D" : {}}, "dispersion": {"type": "chg", "params": {"s6": 1.0}}})
-funcs.append({"name": "wB97X-D3" , "xc_functionals": {"HYB_GGA_XC_WB97X_D3" : {}}, "dispersion": {"type": "d3zero", "params": {'s6': 1.0,'s8':1.0,'sr6': 1.281,'sr8': 1.094,'alpha6': 14.0}}})
+funcs.append({"name": "wB97X-D3" , "xc_functionals": {"HYB_GGA_XC_WB97X_D3" : {}}, "dispersion": {"type": "d3zero2b", "params": {'s6': 1.0,'s8':1.0,'sr6': 1.281,'sr8': 1.094,'alpha6': 14.0}}})
 funcs.append({"name": "LRC-wPBEh" , "xc_functionals": {"HYB_GGA_XC_LRC_WPBEH" : {}}})
 funcs.append({"name": "wB97X-V" , "xc_functionals": {"HYB_GGA_XC_WB97X_V" : {}}, "alias": ["WB97XV"]})
 #funcs.append({"name": "LCY-PBE" , "xc_functionals": {"HYB_GGA_XC_LCY_PBE" : {}}}) # LCY range separation not supported by psi4

psi4/driver/procrouting/dft/mgga_functionals.py

@@ -203,7 +203,7 @@
  "MGGA_XC_B97M_V": {}
  },
  "dispersion": {
- "type": "d3bj",
+ "type": "d3bj2b",
  "nlc": False,
  "params": {
  's6': 1.0000,