|
 |
4be233a |
diff -up psi4-1.2.1/CMakeLists.txt.fedora psi4-1.2.1/CMakeLists.txt
|
|
|
4be233a |
--- psi4-1.2.1/CMakeLists.txt.fedora 2018-07-25 05:11:25.000000000 +0300
|
|
|
f1292f0 |
+++ psi4-1.2.1/CMakeLists.txt 2018-09-22 23:21:32.090140463 +0300
|
|
|
4be233a |
@@ -181,7 +181,6 @@ ExternalProject_Add(psi4-core
|
|
|
4be233a |
ambit_external
|
|
|
4be233a |
chemps2_external
|
|
|
4be233a |
dkh_external
|
|
|
4be233a |
- libefp_external
|
|
|
4be233a |
erd_external
|
|
|
4be233a |
gau2grid_external
|
|
|
4be233a |
gdma_external
|
|
|
4be233a |
@@ -189,7 +188,6 @@ ExternalProject_Add(psi4-core
|
|
|
4be233a |
pcmsolver_external
|
|
|
4be233a |
pybind11_external
|
|
|
4be233a |
simint_external
|
|
|
4be233a |
- libxc_external
|
|
|
4be233a |
SOURCE_DIR ${CMAKE_CURRENT_SOURCE_DIR}/psi4
|
|
|
4be233a |
CMAKE_ARGS -DCMAKE_INSTALL_PREFIX=${CMAKE_INSTALL_PREFIX}
|
|
|
4be233a |
-DCMAKE_BUILD_TYPE=${CMAKE_BUILD_TYPE}
|
|
|
4be233a |
diff -up psi4-1.2.1/external/upstream/CMakeLists.txt.fedora psi4-1.2.1/external/upstream/CMakeLists.txt
|
|
|
4be233a |
--- psi4-1.2.1/external/upstream/CMakeLists.txt.fedora 2018-07-25 05:11:25.000000000 +0300
|
|
|
f1292f0 |
+++ psi4-1.2.1/external/upstream/CMakeLists.txt 2018-09-22 23:21:32.090140463 +0300
|
|
|
4be233a |
@@ -2,14 +2,12 @@ foreach(dir pybind11
|
|
|
4be233a |
ambit
|
|
|
4be233a |
chemps2
|
|
|
4be233a |
dkh
|
|
|
4be233a |
- libefp
|
|
|
4be233a |
erd
|
|
|
4be233a |
gau2grid
|
|
|
4be233a |
gdma
|
|
|
4be233a |
libint
|
|
|
4be233a |
pcmsolver
|
|
|
4be233a |
simint
|
|
|
4be233a |
- libxc
|
|
|
4be233a |
)
|
|
|
4be233a |
add_subdirectory(${dir})
|
|
|
4be233a |
endforeach()
|
|
|
4be233a |
diff -up psi4-1.2.1/external/upstream/pybind11/CMakeLists.txt.fedora psi4-1.2.1/external/upstream/pybind11/CMakeLists.txt
|
|
|
4be233a |
--- psi4-1.2.1/external/upstream/pybind11/CMakeLists.txt.fedora 2018-07-25 05:11:25.000000000 +0300
|
|
|
f1292f0 |
+++ psi4-1.2.1/external/upstream/pybind11/CMakeLists.txt 2018-09-22 23:21:32.090140463 +0300
|
|
|
4be233a |
@@ -1,4 +1,4 @@
|
|
|
4be233a |
-find_package(pybind11 2.2.3 EXACT CONFIG QUIET)
|
|
|
4be233a |
+find_package(pybind11 2.2.2 CONFIG QUIET)
|
|
|
4be233a |
|
|
|
4be233a |
if(${pybind11_FOUND})
|
|
|
4be233a |
message(STATUS "${Cyan}Found pybind11${ColourReset}: ${pybind11_INCLUDE_DIR} (found version ${pybind11_VERSION})")
|
|
|
4be233a |
diff -up psi4-1.2.1/psi4/CMakeLists.txt.fedora psi4-1.2.1/psi4/CMakeLists.txt
|
|
|
4be233a |
--- psi4-1.2.1/psi4/CMakeLists.txt.fedora 2018-07-25 05:11:25.000000000 +0300
|
|
|
f1292f0 |
+++ psi4-1.2.1/psi4/CMakeLists.txt 2018-09-22 23:21:32.090140463 +0300
|
|
|
4be233a |
@@ -46,7 +46,7 @@ endif()
|
|
|
4be233a |
|
|
|
4be233a |
# << Pybind11 & Python >>
|
|
|
4be233a |
set(PYBIND11_CPP_STANDARD "-std=c++${CMAKE_CXX_STANDARD}")
|
|
|
4be233a |
-find_package(pybind11 2.2.3 EXACT CONFIG REQUIRED)
|
|
|
4be233a |
+find_package(pybind11 2.2.2 CONFIG REQUIRED)
|
|
|
4be233a |
message(STATUS "${Cyan}Using pybind11${ColourReset}: ${pybind11_INCLUDE_DIR} (version ${pybind11_VERSION} for Py${PYTHON_VERSION_STRING} and ${PYBIND11_CPP_STANDARD})")
|
|
|
4be233a |
message(STATUS "${Cyan}Using Python ${PYTHON_VERSION_MAJOR}.${PYTHON_VERSION_MINOR}${ColourReset}: ${PYTHON_EXECUTABLE}")
|
|
|
4be233a |
|
|
|
4be233a |
@@ -65,14 +65,10 @@ else()
|
|
|
4be233a |
message(STATUS "Disabled ambit")
|
|
|
4be233a |
endif ()
|
|
|
4be233a |
|
|
|
4be233a |
-if(${ENABLE_CheMPS2})
|
|
|
4be233a |
- find_package(CheMPS2 1.8.3 CONFIG REQUIRED)
|
|
|
4be233a |
- get_property(_loc TARGET CheMPS2::chemps2 PROPERTY LOCATION)
|
|
|
4be233a |
- list(APPEND _addons ${_loc})
|
|
|
4be233a |
- message(STATUS "${Cyan}Using CheMPS2${ColourReset}: ${_loc} (version ${CheMPS2_VERSION})")
|
|
|
4be233a |
-else()
|
|
|
4be233a |
- message(STATUS "Disabled CheMPS2")
|
|
|
4be233a |
-endif ()
|
|
|
4be233a |
+add_library(chemps2_external INTERFACE) # dummy
|
|
|
4be233a |
+add_library(CheMPS2::chemps2 INTERFACE IMPORTED)
|
|
|
4be233a |
+set_property(TARGET CheMPS2::chemps2 PROPERTY INTERFACE_LINK_LIBRARIES "-lchemps2")
|
|
|
4be233a |
+set(chemps2_FOUND 1)
|
|
|
4be233a |
|
|
|
4be233a |
if(${ENABLE_dkh})
|
|
|
4be233a |
find_package(dkh 1.2 CONFIG REQUIRED)
|
|
|
4be233a |
@@ -83,14 +79,10 @@ else()
|
|
|
4be233a |
message(STATUS "Disabled dkh")
|
|
|
4be233a |
endif()
|
|
|
4be233a |
|
|
|
4be233a |
-if(${ENABLE_libefp})
|
|
|
4be233a |
- find_package(libefp 1.5.0 CONFIG REQUIRED COMPONENTS shallow)
|
|
|
4be233a |
- get_property(_loc TARGET libefp::efp PROPERTY LOCATION)
|
|
|
4be233a |
- list(APPEND _addons ${_loc})
|
|
|
4be233a |
- message(STATUS "${Cyan}Using libefp${ColourReset}: ${_loc} (version ${libefp_VERSION})")
|
|
|
4be233a |
-else()
|
|
|
4be233a |
- message(STATUS "Disabled libefp")
|
|
|
4be233a |
-endif()
|
|
|
4be233a |
+add_library(libefp_external INTERFACE) # dummy
|
|
|
4be233a |
+add_library(libefp::efp INTERFACE IMPORTED)
|
|
|
4be233a |
+set_property(TARGET libefp::efp PROPERTY INTERFACE_LINK_LIBRARIES "-lefp")
|
|
|
4be233a |
+set(libefp_FOUND 1)
|
|
|
4be233a |
|
|
|
4be233a |
if(${ENABLE_erd})
|
|
|
4be233a |
find_package(erd 3.0.6 CONFIG REQUIRED)
|
|
|
4be233a |
@@ -115,10 +107,10 @@ else()
|
|
|
4be233a |
message(STATUS "Disabled gdma")
|
|
|
4be233a |
endif()
|
|
|
4be233a |
|
|
|
4be233a |
-find_package(Libint 1.2.0 CONFIG REQUIRED COMPONENTS ${MAX_AM_ERI})
|
|
|
4be233a |
-get_property(_loc TARGET Libint::int PROPERTY LOCATION)
|
|
|
4be233a |
-list(APPEND _addons ${_loc})
|
|
|
4be233a |
-message(STATUS "${Cyan}Using Libint ${Libint_MAX_AM_ERI}${ColourReset}: ${_loc} (version ${Libint_VERSION})")
|
|
|
4be233a |
+add_library(libint_external INTERFACE) # dummy
|
|
|
4be233a |
+add_library(Libint::libint INTERFACE IMPORTED)
|
|
|
4be233a |
+set_property(TARGET Libint::libint PROPERTY INTERFACE_LINK_LIBRARIES "-lderiv -lint")
|
|
|
4be233a |
+set(libint_FOUND 1)
|
|
|
4be233a |
|
|
|
4be233a |
if(${ENABLE_PCMSolver})
|
|
|
4be233a |
find_package(PCMSolver 1.2.1 CONFIG REQUIRED)
|
|
|
4be233a |
@@ -138,10 +130,10 @@ else()
|
|
|
4be233a |
message(STATUS "Disabled simint")
|
|
|
4be233a |
endif()
|
|
|
4be233a |
|
|
|
4be233a |
-find_package(Libxc 4.0.2 CONFIG REQUIRED)
|
|
|
4be233a |
-get_property(_loc TARGET Libxc::xc PROPERTY LOCATION)
|
|
|
4be233a |
-list(APPEND _addons ${_loc})
|
|
|
4be233a |
-message(STATUS "${Cyan}Using Libxc${ColourReset}: ${_loc} (version ${Libxc_VERSION})")
|
|
|
4be233a |
+add_library(Libxc_external INTERFACE) # dummy
|
|
|
4be233a |
+add_library(Libxc::xc INTERFACE IMPORTED)
|
|
|
4be233a |
+set_property(TARGET Libxc::xc PROPERTY INTERFACE_LINK_LIBRARIES "-lxc")
|
|
|
4be233a |
+set(Libxc_FOUND 1)
|
|
|
4be233a |
|
|
|
4be233a |
if(APPLE)
|
|
|
4be233a |
set(PRE_LIBRARY_OPTION -Wl,-all_load)
|
|
|
f1292f0 |
diff -up psi4-1.2.1/psi4/driver/procrouting/dft_funcs/dict_dh_funcs.py.fedora psi4-1.2.1/psi4/driver/procrouting/dft_funcs/dict_dh_funcs.py
|
|
|
f1292f0 |
--- psi4-1.2.1/psi4/driver/procrouting/dft_funcs/dict_dh_funcs.py.fedora 2018-07-25 05:11:25.000000000 +0300
|
|
|
f1292f0 |
+++ psi4-1.2.1/psi4/driver/procrouting/dft_funcs/dict_dh_funcs.py 2018-09-22 23:21:32.091140457 +0300
|
|
|
f1292f0 |
@@ -588,56 +588,6 @@ def get_pwpb95_tweaks():
|
|
|
f1292f0 |
|
|
|
f1292f0 |
|
|
|
f1292f0 |
funcs.append({
|
|
|
f1292f0 |
- "name": "PWPB95",
|
|
|
f1292f0 |
- "x_functionals": {
|
|
|
f1292f0 |
- "GGA_X_PW91": {
|
|
|
f1292f0 |
- "tweak": get_pwpb95_tweaks(),
|
|
|
f1292f0 |
- "alpha": 0.50
|
|
|
f1292f0 |
- }
|
|
|
f1292f0 |
- },
|
|
|
f1292f0 |
- "x_hf": {
|
|
|
f1292f0 |
- "alpha": 0.50
|
|
|
f1292f0 |
- },
|
|
|
f1292f0 |
- "c_functionals": {
|
|
|
f1292f0 |
- "MGGA_C_BC95": {
|
|
|
f1292f0 |
- "tweak": [0.03241, 0.00250],
|
|
|
f1292f0 |
- "alpha": 0.731
|
|
|
f1292f0 |
- }
|
|
|
f1292f0 |
- },
|
|
|
f1292f0 |
- "c_mp2": {
|
|
|
f1292f0 |
- "ss": 0.0,
|
|
|
f1292f0 |
- "os": 0.269
|
|
|
f1292f0 |
- },
|
|
|
f1292f0 |
- "citation": ' L. Goerigk, S.Grimme, J.Chem. Theory Compt. 7, 291-309, 2011 \n',
|
|
|
f1292f0 |
- "description": ' PWPB95 SOS Double Hybrid XC Functional\n',
|
|
|
f1292f0 |
-})
|
|
|
f1292f0 |
-
|
|
|
f1292f0 |
-funcs.append({
|
|
|
f1292f0 |
- "name": "PTPSS",
|
|
|
f1292f0 |
- "x_functionals": {
|
|
|
f1292f0 |
- "MGGA_X_TPSS": {
|
|
|
f1292f0 |
- "tweak": [0.15, 0.88491, 0.047, 0.872, 0.16952],
|
|
|
f1292f0 |
- "alpha": 0.50
|
|
|
f1292f0 |
- }
|
|
|
f1292f0 |
- },
|
|
|
f1292f0 |
- "x_hf": {
|
|
|
f1292f0 |
- "alpha": 0.50
|
|
|
f1292f0 |
- },
|
|
|
f1292f0 |
- "c_functionals": {
|
|
|
f1292f0 |
- "MGGA_C_TPSS": {
|
|
|
f1292f0 |
- "tweak": [0.06080, 6.3, 0.53, 0.87, 0.50, 2.26],
|
|
|
f1292f0 |
- "alpha": 0.625
|
|
|
f1292f0 |
- }
|
|
|
f1292f0 |
- },
|
|
|
f1292f0 |
- "c_mp2": {
|
|
|
f1292f0 |
- "ss": 0.0,
|
|
|
f1292f0 |
- "os": 0.375
|
|
|
f1292f0 |
- },
|
|
|
f1292f0 |
- "citation": ' L. Goerigk, S.Grimme, J. Chem. Theory Comput., 7, 291-309, 2011 \n',
|
|
|
f1292f0 |
- "description": ' PTPSS SOS Double Hybrid XC Functional\n',
|
|
|
f1292f0 |
-})
|
|
|
f1292f0 |
-
|
|
|
f1292f0 |
-funcs.append({
|
|
|
f1292f0 |
"name": "DSD-PBEB95",
|
|
|
f1292f0 |
"x_functionals": {
|
|
|
f1292f0 |
"GGA_X_PBE": {
|
|
|
f1292f0 |
diff -up psi4-1.2.1/psi4/driver/procrouting/dft_funcs/dict_hyb_funcs.py.fedora psi4-1.2.1/psi4/driver/procrouting/dft_funcs/dict_hyb_funcs.py
|
|
|
f1292f0 |
--- psi4-1.2.1/psi4/driver/procrouting/dft_funcs/dict_hyb_funcs.py.fedora 2018-07-25 05:11:25.000000000 +0300
|
|
|
f1292f0 |
+++ psi4-1.2.1/psi4/driver/procrouting/dft_funcs/dict_hyb_funcs.py 2018-09-22 23:35:08.206250191 +0300
|
|
|
f1292f0 |
@@ -33,52 +33,6 @@ import copy
|
|
|
f1292f0 |
|
|
|
f1292f0 |
funcs = []
|
|
|
f1292f0 |
|
|
|
f1292f0 |
-funcs.append({
|
|
|
f1292f0 |
- "name": "wPBE0",
|
|
|
f1292f0 |
- "alias": ["LC-WPBE0"],
|
|
|
f1292f0 |
- "x_functionals": {
|
|
|
f1292f0 |
- "GGA_X_HJS_PBE": {
|
|
|
f1292f0 |
- "omega": 0.3,
|
|
|
f1292f0 |
- "alpha": 0.75
|
|
|
f1292f0 |
- }
|
|
|
f1292f0 |
- },
|
|
|
f1292f0 |
- "x_hf": {
|
|
|
f1292f0 |
- "alpha": 0.25,
|
|
|
f1292f0 |
- "beta": 1.0,
|
|
|
f1292f0 |
- "omega": 0.3
|
|
|
f1292f0 |
- },
|
|
|
f1292f0 |
- "c_functionals": {
|
|
|
f1292f0 |
- "GGA_C_PBE": {}
|
|
|
f1292f0 |
- },
|
|
|
f1292f0 |
- "description":
|
|
|
f1292f0 |
- ' PBE0 SR-XC Functional (HJS Model)\n',
|
|
|
f1292f0 |
- "citation":
|
|
|
f1292f0 |
- ' Henderson et. al., J. Chem. Phys., 128, 194105, 2008\n' + \
|
|
|
f1292f0 |
- ' Weintraub, Henderson, and Scuseria, J. Chem. Theory. Comput., 5, 754, 2009\n',
|
|
|
f1292f0 |
-})
|
|
|
f1292f0 |
-
|
|
|
f1292f0 |
-funcs.append({
|
|
|
f1292f0 |
- "name": "wPBE",
|
|
|
f1292f0 |
- "alias": ["LC-WPBE", "LCWPBE"],
|
|
|
f1292f0 |
- "x_functionals": {
|
|
|
f1292f0 |
- "GGA_X_HJS_PBE": {
|
|
|
f1292f0 |
- "omega": 0.4
|
|
|
f1292f0 |
- }
|
|
|
f1292f0 |
- },
|
|
|
f1292f0 |
- "x_hf": {
|
|
|
f1292f0 |
- "alpha": 0.0,
|
|
|
f1292f0 |
- "beta": 1.0,
|
|
|
f1292f0 |
- "omega": 0.4
|
|
|
f1292f0 |
- },
|
|
|
f1292f0 |
- "c_functionals": {
|
|
|
f1292f0 |
- "GGA_C_PBE": {}
|
|
|
f1292f0 |
- },
|
|
|
f1292f0 |
- "description":
|
|
|
f1292f0 |
- ' PBE SR-XC Functional (HJS Model)\n',
|
|
|
f1292f0 |
- "citation":
|
|
|
f1292f0 |
- ' Henderson et. al., J. Chem. Phys., 128, 194105, 2008\n' + \
|
|
|
f1292f0 |
- ' Weintraub, Henderson, and Scuseria, J. Chem. Theory. Comput., 5, 754, 2009\n',
|
|
|
f1292f0 |
-})
|
|
|
f1292f0 |
|
|
|
f1292f0 |
# funcs.append({
|
|
|
f1292f0 |
# "name": "wB97X-D3",
|
|
|
f1292f0 |
@@ -157,36 +111,6 @@ funcs.append({
|
|
|
f1292f0 |
})
|
|
|
f1292f0 |
|
|
|
f1292f0 |
funcs.append({
|
|
|
f1292f0 |
- "name": "PBEh3c",
|
|
|
f1292f0 |
- "alias": ["PBEH-3C"],
|
|
|
f1292f0 |
- "x_functionals": {
|
|
|
f1292f0 |
- "GGA_X_PBE": {
|
|
|
f1292f0 |
- "tweak": [1.0245, 0.12345679],
|
|
|
f1292f0 |
- "alpha": 0.58
|
|
|
f1292f0 |
- }
|
|
|
f1292f0 |
- },
|
|
|
f1292f0 |
- "x_hf": {
|
|
|
f1292f0 |
- "alpha": 0.42
|
|
|
f1292f0 |
- },
|
|
|
f1292f0 |
- "c_functionals": {
|
|
|
f1292f0 |
- "GGA_C_PBE": {
|
|
|
f1292f0 |
- "tweak": [0.03]
|
|
|
f1292f0 |
- }
|
|
|
f1292f0 |
- },
|
|
|
f1292f0 |
- "dispersion": {
|
|
|
f1292f0 |
- "type": "d3bj",
|
|
|
f1292f0 |
- "params": {
|
|
|
f1292f0 |
- 's6': 1.000,
|
|
|
f1292f0 |
- 's8': 0.0000,
|
|
|
f1292f0 |
- 'a1': 0.4860,
|
|
|
f1292f0 |
- 'a2': 4.5000
|
|
|
f1292f0 |
- }
|
|
|
f1292f0 |
- },
|
|
|
f1292f0 |
- "description": ' PBE Hybrid based 3C composite method with a small basis set, gCP and D3(BJ)\n',
|
|
|
f1292f0 |
- "citation": ' Grimme et. al., J. Chem. Phys., 143, 054107, 2015\n',
|
|
|
f1292f0 |
-})
|
|
|
f1292f0 |
-
|
|
|
f1292f0 |
-funcs.append({
|
|
|
f1292f0 |
"name": "SOGGA11-X",
|
|
|
f1292f0 |
"alias": ["SOGGA11X"],
|
|
|
f1292f0 |
"x_functionals": {
|
|
|
f1292f0 |
@@ -357,26 +281,6 @@ def get_pw6b95_tweaks():
|
|
|
f1292f0 |
|
|
|
f1292f0 |
|
|
|
f1292f0 |
funcs.append({
|
|
|
f1292f0 |
- "name": "PW6B95",
|
|
|
f1292f0 |
- "x_functionals": {
|
|
|
f1292f0 |
- "GGA_X_PW91": {
|
|
|
f1292f0 |
- "tweak": get_pw6b95_tweaks(),
|
|
|
f1292f0 |
- "alpha": 0.72
|
|
|
f1292f0 |
- }
|
|
|
f1292f0 |
- },
|
|
|
f1292f0 |
- "x_hf": {
|
|
|
f1292f0 |
- "alpha": 0.28
|
|
|
f1292f0 |
- },
|
|
|
f1292f0 |
- "c_functionals": {
|
|
|
f1292f0 |
- "MGGA_C_BC95": {
|
|
|
f1292f0 |
- "tweak": [0.03668, 0.00262]
|
|
|
f1292f0 |
- }
|
|
|
f1292f0 |
- },
|
|
|
f1292f0 |
- "description": ' PW6B95 Hybrid Meta-GGA XC Functional\n',
|
|
|
f1292f0 |
- "citation": ' Y. Zhao and D. Truhlar, J. Phys. Chem. A., 109,5656-5667, 2005\n',
|
|
|
f1292f0 |
-})
|
|
|
f1292f0 |
-
|
|
|
f1292f0 |
-funcs.append({
|
|
|
f1292f0 |
"name": "dlDF",
|
|
|
f1292f0 |
"x_functionals": {
|
|
|
f1292f0 |
"HYB_MGGA_X_DLDF": {
|
|
|
d8baf32 |
diff -up psi4-1.2.1/psi4/src/psi4/libfunctional/factory.cc.fedora psi4-1.2.1/psi4/src/psi4/libfunctional/factory.cc
|
|
|
d8baf32 |
--- psi4-1.2.1/psi4/src/psi4/libfunctional/factory.cc.fedora 2018-07-25 05:11:25.000000000 +0300
|
|
|
f1292f0 |
+++ psi4-1.2.1/psi4/src/psi4/libfunctional/factory.cc 2018-09-22 23:21:32.091140457 +0300
|
|
|
d8baf32 |
@@ -32,7 +32,7 @@ PRAGMA_WARNING_IGNORE_DEPRECATED_DECLARA
|
|
|
d8baf32 |
#include <memory>
|
|
|
d8baf32 |
PRAGMA_WARNING_POP
|
|
|
d8baf32 |
#include "functional.h"
|
|
|
d8baf32 |
-#include "libxc/xc.h"
|
|
|
d8baf32 |
+#include <xc.h>
|
|
|
d8baf32 |
#include "psi4/psi4-dec.h"
|
|
|
d8baf32 |
#include "LibXCfunctional.h"
|
|
|
d8baf32 |
#include "psi4/libpsi4util/exception.h"
|
|
|
d8baf32 |
diff -up psi4-1.2.1/psi4/src/psi4/libfunctional/LibXCfunctional.cc.fedora psi4-1.2.1/psi4/src/psi4/libfunctional/LibXCfunctional.cc
|
|
|
d8baf32 |
--- psi4-1.2.1/psi4/src/psi4/libfunctional/LibXCfunctional.cc.fedora 2018-07-25 05:11:25.000000000 +0300
|
|
|
f1292f0 |
+++ psi4-1.2.1/psi4/src/psi4/libfunctional/LibXCfunctional.cc 2018-09-22 23:21:32.091140457 +0300
|
|
|
d8baf32 |
@@ -35,13 +35,13 @@
|
|
|
d8baf32 |
#include "psi4/libpsi4util/PsiOutStream.h"
|
|
|
d8baf32 |
#include "psi4/libpsi4util/exception.h"
|
|
|
d8baf32 |
|
|
|
d8baf32 |
-#include "libxc/xc.h"
|
|
|
d8baf32 |
+#include <xc.h>
|
|
|
d8baf32 |
#include <cmath>
|
|
|
d8baf32 |
#include <string>
|
|
|
d8baf32 |
#include <algorithm>
|
|
|
d8baf32 |
|
|
|
d8baf32 |
// LibXC helper utility for setter functions, not really supposed to do this
|
|
|
d8baf32 |
-#include "libxc/xc.h"
|
|
|
d8baf32 |
+#include <xc.h>
|
|
|
d8baf32 |
|
|
|
d8baf32 |
|
|
|
d8baf32 |
using namespace psi;
|
|
|
d8baf32 |
@@ -173,11 +173,14 @@ void LibXCFunctional::set_omega(double o
|
|
|
d8baf32 |
omega_ = omega;
|
|
|
d8baf32 |
user_omega_ = true;
|
|
|
d8baf32 |
if (xc_func_name_ == "XC_GGA_X_WPBEH") {
|
|
|
d8baf32 |
- xc_gga_x_wpbeh_set_params(xc_functional_.get(), omega);
|
|
|
d8baf32 |
+ outfile->Printf("LibXCfunctional: set_omega is not implemented in Fedora package for functional %s\n.", xc_func_name_.c_str());
|
|
|
d8baf32 |
+ throw PSIEXCEPTION("LibXCfunctional: set_omega not implemented in Fedora package for input functional");
|
|
|
d8baf32 |
} else if (xc_func_name_ == "XC_GGA_X_HJS_PBE") {
|
|
|
d8baf32 |
- xc_gga_x_hjs_set_params(xc_functional_.get(), omega);
|
|
|
d8baf32 |
+ outfile->Printf("LibXCfunctional: set_omega is not implemented in Fedora package for functional %s\n.", xc_func_name_.c_str());
|
|
|
d8baf32 |
+ throw PSIEXCEPTION("LibXCfunctional: set_omega not implemented in Fedora package for input functional");
|
|
|
d8baf32 |
} else if (xc_func_name_ == "XC_HYB_GGA_XC_LRC_WPBEH") {
|
|
|
d8baf32 |
- xc_gga_x_wpbeh_set_params(xc_functional_->func_aux[0], omega);
|
|
|
d8baf32 |
+ outfile->Printf("LibXCfunctional: set_omega is not implemented in Fedora package for functional %s\n.", xc_func_name_.c_str());
|
|
|
d8baf32 |
+ throw PSIEXCEPTION("LibXCfunctional: set_omega not implemented in Fedora package for input functional");
|
|
|
d8baf32 |
} else if (xc_func_name_ == "XC_HYB_GGA_XC_WB97X") {
|
|
|
d8baf32 |
xc_functional_->cam_omega = omega;
|
|
|
d8baf32 |
} else if (xc_func_name_ == "XC_HYB_GGA_XC_WB97") {
|
|
|
d8baf32 |
@@ -225,80 +228,41 @@ void LibXCFunctional::set_tweak(std::vec
|
|
|
d8baf32 |
bool failed = true;
|
|
|
d8baf32 |
size_t vsize = values.size();
|
|
|
d8baf32 |
if (xc_func_name_ == "XC_GGA_X_B86") {
|
|
|
d8baf32 |
- if (vsize == 3) {
|
|
|
d8baf32 |
- // (XC(func_type) *p, FLOAT beta, FLOAT gamma, FLOAT omega);
|
|
|
d8baf32 |
- xc_gga_x_b86_set_params(xc_functional_.get(), values[0], values[1], values[2]);
|
|
|
d8baf32 |
- failed = false;
|
|
|
d8baf32 |
- }
|
|
|
d8baf32 |
+ outfile->Printf("LibXCfunctional: set_tweak is not implemented in Fedora package for functional %s\n.", xc_func_name_.c_str());
|
|
|
d8baf32 |
+ throw PSIEXCEPTION("LibXCfunctional: set_tweak not implemented in Fedora package for input functional");
|
|
|
d8baf32 |
} else if (xc_func_name_ == "XC_GGA_X_B88") {
|
|
|
d8baf32 |
- if (vsize == 2) {
|
|
|
d8baf32 |
- // (XC(func_type) *p, FLOAT beta, FLOAT gamma);
|
|
|
d8baf32 |
- xc_gga_x_b88_set_params(xc_functional_.get(), values[0], values[1]);
|
|
|
d8baf32 |
- failed = false;
|
|
|
d8baf32 |
- }
|
|
|
d8baf32 |
+ outfile->Printf("LibXCfunctional: set_tweak is not implemented in Fedora package for functional %s\n.", xc_func_name_.c_str());
|
|
|
d8baf32 |
+ throw PSIEXCEPTION("LibXCfunctional: set_tweak not implemented in Fedora package for input functional");
|
|
|
d8baf32 |
} else if (xc_func_name_ == "XC_GGA_X_PBE") {
|
|
|
d8baf32 |
- if (vsize == 2) {
|
|
|
d8baf32 |
- // (XC(func_type) *p, FLOAT kappa, FLOAT mu);
|
|
|
d8baf32 |
- xc_gga_x_pbe_set_params(xc_functional_.get(), values[0], values[1]);
|
|
|
d8baf32 |
- failed = false;
|
|
|
d8baf32 |
- }
|
|
|
d8baf32 |
+ outfile->Printf("LibXCfunctional: set_tweak is not implemented in Fedora package for functional %s\n.", xc_func_name_.c_str());
|
|
|
d8baf32 |
+ throw PSIEXCEPTION("LibXCfunctional: set_tweak not implemented in Fedora package for input functional");
|
|
|
d8baf32 |
} else if (xc_func_name_ == "XC_GGA_C_PBE") {
|
|
|
d8baf32 |
- if (vsize == 1) {
|
|
|
d8baf32 |
- // (XC(func_type) *p, FLOAT beta);
|
|
|
d8baf32 |
- xc_gga_c_pbe_set_params(xc_functional_.get(), values[0]);
|
|
|
d8baf32 |
- failed = false;
|
|
|
d8baf32 |
- }
|
|
|
d8baf32 |
+ outfile->Printf("LibXCfunctional: set_tweak is not implemented in Fedora package for functional %s\n.", xc_func_name_.c_str());
|
|
|
d8baf32 |
+ throw PSIEXCEPTION("LibXCfunctional: set_tweak not implemented in Fedora package for input functional");
|
|
|
d8baf32 |
} else if (xc_func_name_ == "XC_GGA_X_PW91") {
|
|
|
d8baf32 |
- if (vsize == 7) {
|
|
|
d8baf32 |
- // (XC(func_type) *p, FLOAT a, FLOAT b, FLOAT c, FLOAT d, FLOAT f, FLOAT alpha, FLOAT expo);
|
|
|
d8baf32 |
- xc_gga_x_pw91_set_params(xc_functional_.get(), values[0], values[1], values[2], values[3], values[4], values[5],
|
|
|
d8baf32 |
- values[6]);
|
|
|
d8baf32 |
- failed = false;
|
|
|
d8baf32 |
- }
|
|
|
d8baf32 |
+ outfile->Printf("LibXCfunctional: set_tweak is not implemented in Fedora package for functional %s\n.", xc_func_name_.c_str());
|
|
|
d8baf32 |
+ throw PSIEXCEPTION("LibXCfunctional: set_tweak not implemented in Fedora package for input functional");
|
|
|
d8baf32 |
} else if (xc_func_name_ == "XC_GGA_X_RPBE") {
|
|
|
d8baf32 |
- if (vsize == 2) {
|
|
|
d8baf32 |
- // (XC(func_type) *p, FLOAT kappa, FLOAT mu);
|
|
|
d8baf32 |
- xc_gga_x_rpbe_set_params(xc_functional_.get(), values[0], values[1]);
|
|
|
d8baf32 |
- failed = false;
|
|
|
d8baf32 |
- }
|
|
|
d8baf32 |
+ outfile->Printf("LibXCfunctional: set_tweak is not implemented in Fedora package for functional %s\n.", xc_func_name_.c_str());
|
|
|
d8baf32 |
+ throw PSIEXCEPTION("LibXCfunctional: set_tweak not implemented in Fedora package for input functional");
|
|
|
d8baf32 |
} else if (xc_func_name_ == "XC_GGA_X_OPTX") {
|
|
|
d8baf32 |
- if (vsize == 3) {
|
|
|
d8baf32 |
- // (XC(func_type) *p, FLOAT a, FLOAT b, FLOAT gamma);
|
|
|
d8baf32 |
- xc_gga_x_optx_set_params(xc_functional_.get(), values[0], values[1], values[2]);
|
|
|
d8baf32 |
- failed = false;
|
|
|
d8baf32 |
- }
|
|
|
d8baf32 |
+ outfile->Printf("LibXCfunctional: set_tweak is not implemented in Fedora package for functional %s\n.", xc_func_name_.c_str());
|
|
|
d8baf32 |
+ throw PSIEXCEPTION("LibXCfunctional: set_tweak not implemented in Fedora package for input functional");
|
|
|
d8baf32 |
} else if (xc_func_name_ == "XC_GGA_C_LYP") {
|
|
|
d8baf32 |
- if (vsize == 4) {
|
|
|
d8baf32 |
- // (XC(func_type) *p, FLOAT A, FLOAT B, FLOAT c, FLOAT d);
|
|
|
d8baf32 |
- xc_gga_c_lyp_set_params(xc_functional_.get(), values[0], values[1], values[2], values[3]);
|
|
|
d8baf32 |
- failed = false;
|
|
|
d8baf32 |
- }
|
|
|
d8baf32 |
+ outfile->Printf("LibXCfunctional: set_tweak is not implemented in Fedora package for functional %s\n.", xc_func_name_.c_str());
|
|
|
d8baf32 |
+ throw PSIEXCEPTION("LibXCfunctional: set_tweak not implemented in Fedora package for input functional");
|
|
|
d8baf32 |
} else if ((xc_func_name_ == "XC_HYB_GGA_XC_HSE03") || (xc_func_name_ == "XC_HYB_GGA_XC_HSE06")) {
|
|
|
d8baf32 |
- if (vsize == 3) {
|
|
|
d8baf32 |
- // "Mixing parameter beta", "Screening parameter omega_HF", "Screening parameter omega_PBE"
|
|
|
d8baf32 |
- xc_func_set_ext_params(xc_functional_.get(), values.data());
|
|
|
d8baf32 |
- failed = false;
|
|
|
d8baf32 |
- }
|
|
|
d8baf32 |
+ outfile->Printf("LibXCfunctional: set_tweak is not implemented in Fedora package for functional %s\n.", xc_func_name_.c_str());
|
|
|
d8baf32 |
+ throw PSIEXCEPTION("LibXCfunctional: set_tweak not implemented in Fedora package for input functional");
|
|
|
d8baf32 |
} else if (xc_func_name_ == "XC_MGGA_X_TPSS") {
|
|
|
d8baf32 |
- if (vsize == 5) {
|
|
|
d8baf32 |
- // (xc_func_type *p, double b, double c, double e, double kappa, double mu, double BLOC_a, double BLOC_bu);
|
|
|
d8baf32 |
- xc_mgga_x_tpss_set_params(xc_functional_.get(), values[0], values[1], values[2], values[3],
|
|
|
d8baf32 |
- values[4], 2.0, 0.0);
|
|
|
d8baf32 |
- failed = false;
|
|
|
d8baf32 |
- }
|
|
|
d8baf32 |
+ outfile->Printf("LibXCfunctional: set_tweak is not implemented in Fedora package for functional %s\n.", xc_func_name_.c_str());
|
|
|
d8baf32 |
+ throw PSIEXCEPTION("LibXCfunctional: set_tweak not implemented in Fedora package for input functional");
|
|
|
d8baf32 |
} else if (xc_func_name_ == "XC_MGGA_C_TPSS") {
|
|
|
d8baf32 |
- if (vsize == 6) {
|
|
|
d8baf32 |
- // (xc_func_type *p, double beta, double d, double C0_0, double C0_1, double C0_2, double C0_3);
|
|
|
d8baf32 |
- xc_mgga_c_tpss_set_params(xc_functional_.get(), values[0], values[1], values[2], values[3],
|
|
|
d8baf32 |
- values[4], values[5]);
|
|
|
d8baf32 |
- failed = false;
|
|
|
d8baf32 |
- }
|
|
|
d8baf32 |
+ outfile->Printf("LibXCfunctional: set_tweak is not implemented in Fedora package for functional %s\n.", xc_func_name_.c_str());
|
|
|
d8baf32 |
+ throw PSIEXCEPTION("LibXCfunctional: set_tweak not implemented in Fedora package for input functional");
|
|
|
d8baf32 |
} else if (xc_func_name_ == "XC_MGGA_C_BC95") {
|
|
|
d8baf32 |
- if (vsize == 2) {
|
|
|
d8baf32 |
- // (XC(func_type) *p, FLOAT css, FLOAT copp);
|
|
|
d8baf32 |
- xc_mgga_c_bc95_set_params(xc_functional_.get(), values[0], values[1]);
|
|
|
d8baf32 |
- failed = false;
|
|
|
d8baf32 |
- }
|
|
|
d8baf32 |
+ outfile->Printf("LibXCfunctional: set_tweak is not implemented in Fedora package for functional %s\n.", xc_func_name_.c_str());
|
|
|
d8baf32 |
+ throw PSIEXCEPTION("LibXCfunctional: set_tweak not implemented in Fedora package for input functional");
|
|
|
d8baf32 |
// } else if (xc_func_name_ == "XC_MGGA_C_PKZB") {
|
|
|
d8baf32 |
// if (vsize == 6) {
|
|
|
d8baf32 |
// // ((XC(func_type) *p, FLOAT beta, FLOAT d, FLOAT C0_0, FLOAT C0_1, FLOAT C0_2, FLOAT
|
|
|
4be233a |
diff -up psi4-1.2.1/psi4/src/psi4/libmints/eri.h.fedora psi4-1.2.1/psi4/src/psi4/libmints/eri.h
|
|
|
4be233a |
--- psi4-1.2.1/psi4/src/psi4/libmints/eri.h.fedora 2018-07-25 05:11:25.000000000 +0300
|
|
|
f1292f0 |
+++ psi4-1.2.1/psi4/src/psi4/libmints/eri.h 2018-09-22 23:21:32.091140457 +0300
|
|
|
4be233a |
@@ -30,7 +30,7 @@
|
|
|
4be233a |
#define _psi_src_lib_libmints_eri_h
|
|
|
4be233a |
|
|
|
4be233a |
#include <libint/libint.h>
|
|
|
4be233a |
-#include <libint/libderiv.h>
|
|
|
4be233a |
+#include <libderiv/libderiv.h>
|
|
|
4be233a |
#include "psi4/libmints/twobody.h"
|
|
|
4be233a |
|
|
|
4be233a |
namespace psi {
|