1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
|
# -*- mode: cmake -*-
set(LIBINT "" CACHE STRING "Libint on/off/prefix")
set_property(CACHE LIBINT PROPERTY STRINGS "" "on" "off")
# default libint action:
# optional, if new features not needed
# mandatory, if new features are requested
if ("${LIBINT}" STREQUAL "")
if (NOT MPQC_NEW_FEATURES)
set(LIBINT "optional")
else (NOT MPQC_NEW_FEATURES)
set(LIBINT TRUE)
endif (NOT MPQC_NEW_FEATURES)
endif("${LIBINT}" STREQUAL "")
# LIBINT == "check0" means LIBINT=TRUE, but use small library for testing
if ("${LIBINT}" STREQUAL "check0")
set(LIBINT TRUE)
set(LIBINT_USE_CHECK0 TRUE)
endif ("${LIBINT}" STREQUAL "check0")
if (LIBINT)
if ("${LIBINT}" OR "${LIBINT}" STREQUAL "optional")
find_library(LIBINT2_LIBRARY int2)
find_path(LIBINT2_INCLUDE_DIR libint2.h)
else()
find_library(LIBINT2_LIBRARY int2
PATHS ${LIBINT}/lib NO_DEFAULT_PATH)
find_path(LIBINT2_INCLUDE_DIR libint2.h
PATHS ${LIBINT}/include NO_DEFAULT_PATH)
if (NOT LIBINT2_LIBRARY)
message(FATAL_ERROR "Could not find libint library in ${LIBINT}")
endif()
endif()
if (LIBINT2_LIBRARY)
if (NOT LIBINT2_INCLUDE_DIR)
message(FATAL_ERROR "Could not find libint2.h")
endif()
list(APPEND CMAKE_REQUIRED_INCLUDES ${LIBINT2_INCLUDE_DIR})
list(APPEND CMAKE_REQUIRED_INCLUDES ${EIGEN_INCLUDE_DIR})
list(APPEND CMAKE_REQUIRED_INCLUDES ${LIBINT2_INCLUDE_DIR}/libint2)
list(APPEND CMAKE_REQUIRED_LIBRARIES ${LIBINT2_LIBRARY})
# sanity check: try compiling a simple program
CHECK_CXX_SOURCE_COMPILES(
"
#include <libint2.h>
int main(int argc, char** argv) {
libint2_static_init();
return 0;
}
" LIBINT_COMPILES)
if (NOT LIBINT_COMPILES)
message(FATAL_ERROR "Could not compile LIBINT test program.\nSee CMakeFiles/CMakeError.log for details")
endif()
# make sure libint2 version is up to date
CHECK_CXX_SOURCE_COMPILES(
"
#include <libint2.hpp>
#include <libint2/boys.h>
#if !(LIBINT_MAJOR_VERSION==2 && LIBINT_MINOR_VERSION>=3)
# error \"Libint2 library is too old\"
#endif
int main(int argc, char** argv) {
libint2::detail::CoreEvalScratch<libint2::GaussianGmEval<double, -1>> scr(5);
// FmEval_Chebyshev7 is added in 3c5c2d87e47d59dc1b63a9162d26f4006c070f12
libint2::FmEval_Chebyshev7<double> cheb_boys_eval(12,1e-15);
// libint2::finalize defined in 06be4d68a7b0da073469c40ccf49acb9ed62a18e
libint2::finalize();
return 0;
}
" LIBINT_IS_UP_TO_DATE)
if (NOT LIBINT_IS_UP_TO_DATE)
message(FATAL_ERROR "Libint library is too old: at least beta3 of 2.3.0 is required")
endif()
# check that libint2 uses one of orderings supported by MPQC
CHECK_CXX_SOURCE_COMPILES(
"
#include <libint2.h>
#if LIBINT2_CGSHELL_ORDERING != LIBINT2_CGSHELL_ORDERING_STANDARD && LIBINT2_CGSHELL_ORDERING != LIBINT2_CGSHELL_ORDERING_INTV3 && LIBINT2_CGSHELL_ORDERING != LIBINT2_CGSHELL_ORDERING_GAMESS
# error \"Libint2 library is uses an Cartesian Gaussian ordering not supported by MPQC, or it is simply too old\"
#endif
int main(int argc, char** argv) { return 0; }
" LIBINT_USES_SUPPORTED_CARTGAUSS_ORDERING)
if (NOT LIBINT_USES_SUPPORTED_CARTGAUSS_ORDERING)
message(FATAL_ERROR "Libint2 library is uses an Cartesian Gaussian ordering not supported by MPQC, or it's simply too old")
endif()
set(LIBINT2_FOUND TRUE)
# check if libint2 supports [g12,T] commutator integrals
CHECK_CXX_SOURCE_COMPILES(
"
#include <libint2.h>
#if LIBINT2_SUPPORT_G12 && LIBINT2_SUPPORT_T1G12
void libint2_support_t1g12() {}
#endif
int main(int argc, char** argv) { libint2_support_t1g12(); return 0; }
" LIBINT_SUPPORTS_G12_T1G12_INTEGRALS
)
message(STATUS "Found Libint2:")
message(STATUS "\tLIBINT2_LIBRARY=${LIBINT2_LIBRARY}")
message(STATUS "\tLIBINT2_INCLUDE_DIR=${LIBINT2_INCLUDE_DIR}")
set(HAVE_LIBINT2 TRUE)
endif()
endif()
if ("${LIBINT}" AND NOT LIBINT2_FOUND)
if (MPQC_EXPERT)
message("** Downloading and building Libint2 is explicitly disabled in EXPERT mode")
else()
set(EXTERNAL_SOURCE_DIR ${PROJECT_SOURCE_DIR}/external)
set(EXTERNAL_BUILD_DIR ${PROJECT_BINARY_DIR}/external/build)
include(ExternalProject)
if (LIBINT_USE_CHECK0)
set(LIBINT_URL https://github.com/evaleev/libint/releases/download/v2.3.0-beta.3/libint-2.3.0-beta.3-test-mpqc3.tgz)
set(LIBINT_URL_HASH MD5=4a579be37e5867c444e1e03d00a42ed9)
else (LIBINT_USE_CHECK0)
set(LIBINT_URL https://github.com/evaleev/libint/releases/download/v2.3.0-beta.3/libint-2.3.0-beta.3.tgz)
set(LIBINT_URL_HASH MD5=c693bee22bd21fd8ba0f16f9a1c8e8fe)
endif (LIBINT_USE_CHECK0)
message("** Will build Libint from ${LIBINT_URL}")
if (BUILD_SHARED_LIBS)
set(LIBINT_BUILD_TYPE --enable-shared --disable-static)
set(LIBINT_LIBRARY_SUFFIX ${CMAKE_SHARED_LIBRARY_SUFFIX})
else (BUILD_SHARED_LIBS)
set(LIBINT_BUILD_TYPE --disable-shared --enable-static)
set(LIBINT_LIBRARY_SUFFIX ${CMAKE_STATIC_LIBRARY_SUFFIX})
endif (BUILD_SHARED_LIBS)
ExternalProject_Add(
libint
PREFIX ${EXTERNAL_BUILD_DIR}/libint
URL ${LIBINT_URL}
URL_HASH ${LIBINT_URL_HASH}
BUILD_IN_SOURCE 1
CONFIGURE_COMMAND /bin/bash ./configure
--prefix=${EXTERNAL_BUILD_DIR}/libint
"${LIBINT_BUILD_TYPE}"
CC=${CMAKE_C_COMPILER}
"CFLAGS=${CMAKE_C_FLAGS}"
CXX=${CMAKE_CXX_COMPILER}
"CXXFLAGS=${CMAKE_CXX_FLAGS}"
BUILD_COMMAND $(MAKE) SHELL=/bin/bash
INSTALL_COMMAND make install SHELL=/bin/bash
)
add_dependencies(External libint)
set(LIBINT2_LIBRARY ${EXTERNAL_BUILD_DIR}/libint/lib/libint2${LIBINT_LIBRARY_SUFFIX})
set(LIBINT2_INCLUDE_DIR ${EXTERNAL_BUILD_DIR}/libint/include)
set(HAVE_LIBINT2 TRUE)
endif()
endif()
if (HAVE_LIBINT2)
include_directories(${LIBINT2_INCLUDE_DIR})
include_directories(${LIBINT2_INCLUDE_DIR}/libint2)
else()
message("** Libint2 was not found")
set(LIBINT2_LIBRARY "")
endif()
|
