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generalizing component names
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@evaleev
evaleev committed Sep 10, 2021
1 parent 51318f0 commit 76b6605
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Showing 4 changed files with 141 additions and 199 deletions.
14 changes: 7 additions & 7 deletions CMakeLists.txt
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Original file line number Diff line number Diff line change
Expand Up @@ -65,13 +65,12 @@ include(CTest) # defines BUILD_TESTING option

# <<< General >>>

option_with_default(REQUIRE_CXX_API "C++11 Libint API: define library targets + test (requires Eigen3; Boost is optional but strongly recommended)" ON)
option_with_default(ENABLE_FORTRAN "Build Fortran03+ Libint interface (requires Fortran)" OFF)
### compiler-only
option_with_default(LIBINT_BUILD_LIBRARY_AS_SUBPROJECT "[EXPERT] Build generated library as a subproject; if FALSE will configure and build separately" OFF)

if(NOT REQUIRE_CXX_API)
message(FATAL_ERROR "The plain library without C++11 API is not hooked into this pure-CMake Libint2 buildsystem. For immediate use, switch to the original Libtool+CMake buildsystem. For help expanding this buildsystem to the plain library, raise an issue on GitHub and ping @loriab.")
endif()
### library-only
option_with_default(REQUIRE_CXX_API "C++11 Libint API: define library targets + test (requires Eigen3; Boost is optional but strongly recommended)" ON)
option_with_default(ENABLE_FORTRAN "Build Fortran03+ Libint interface (requires Fortran)" OFF)

# <<< Which Integrals Classes, Which Derivative Levels >>>

Expand Down Expand Up @@ -137,14 +136,15 @@ option_with_default(WITH_MAX_AM
Can specify values for each derivative levels as a semicolon-separated string" 4)
option_with_default(WITH_OPT_AM
"Optimize maximally for up to angular momentum N (N <= max-am). (default: (libint_max_am/2)+1)" -1)
message(STATUS "WITH_OPT_AM=${WITH_OPT_AM}")

option_with_default(MULTIPOLE_MAX_ORDER
"Maximum order of spherical multipole integrals. There is no maximum" 4)
option_with_default(WITH_ONEBODY_MAX_AM
"Support 1-e ints for Gaussians of angular momentum up to N.
"Support 1-body ints for Gaussians of angular momentum up to N.
Can specify values for each derivative as a semicolon-separated string. (default: (libint_max_am/2)+1)" -1)
option_with_default(WITH_ONEBODY_OPT_AM
"Optimize 1-e ints maximally for up to angular momentum N (N <= max-am).
"Optimize 1-body ints maximally for up to angular momentum N (N <= max-am).
Can specify values for each derivative levels as a semicolon-separated string" -1)

option_with_default(WITH_ERI_MAX_AM
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165 changes: 46 additions & 119 deletions cmake/libint2-config.cmake.in
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Original file line number Diff line number Diff line change
Expand Up @@ -22,38 +22,21 @@
# shared - search for only shared library
# static - search for only static library
#
# e[2, 8] - search for library including energy ERI integrals with angular momentum >= this integer
# g[2, 8] - search for library including gradient ERI integrals with angular momentum >= this integer
# h[2, 8] - search for library including Hessian ERI integrals with angular momentum >= this integer
# eri2_e[2, 8] - search for library including energy ERI2 integrals with angular momentum >= this integer
# eri2_g[2, 8] - search for library including gradient ERI2 integrals with angular momentum >= this integer
# eri2_h[2, 8] - search for library including Hessian ERI2 integrals with angular momentum >= this integer
# eri3_e[2, 8] - search for library including energy ERI2 integrals with angular momentum >= this integer
# eri3_g[2, 8] - search for library including gradient ERI2 integrals with angular momentum >= this integer
# eri3_h[2, 8] - search for library including Hessian ERI2 integrals with angular momentum >= this integer
#
# sph cart shell_set used_by
# -------- -------- --------- -------
# sss - search for standard + standard + standard = mpqc4
# sso - search for + orca
# sis - search for + intv3 + standard
# sio - search for + orca
# sgs - search for + gamess + standard = gamess
# sgo - search for + orca
# sos - search for + orca + standard
# soo - search for + orca = orca
# sbs - search for + bagel + standard = bagel
# sbo - search for + orca
# gss - search for gaussian + standard + standard = psi4
# gso - search for + orca
# gis - search for + intv3 + standard
# gio - search for + orca
# ggs - search for + gamess + standard
# ggo - search for + orca
# gos - search for + orca + standard
# goo - search for + orca
# gbs - search for + bagel + standard
# gbo - search for + orca
# onebody_dD_lL - search for library including 1-body integrals with derivative order D (D=0..4) and max angular momentum up to L (L=2..10)
# twobody_cC_dD_lL - search for library including 2-body integrals with C centers, derivative order D (D=0..4), and max angular momentum up to L (L=2..10)
#
# cart shell_set used_by
# -------- --------- -------
# ss - search for standard + standard = mpqc4, psi4
# so - search for + orca
# is - search for intv3 + standard = mpqc3
# io - search for + orca
# gs - search for gamess + standard = gamess
# go - search for + orca
# os - search for orca + standard
# oo - search for + orca = orca
# bs - search for bagel + standard = bagel
# bo - search for + orca
#
#
# Exported targets:
Expand All @@ -72,7 +55,7 @@
# ::
#
# find_package(Libint2)
# find_package(Libint2 2.7.0 CONFIG REQUIRED COMPONENTS shared gss e5 g5)
# find_package(Libint2 2.7.0 CONFIG REQUIRED COMPONENTS shared ss twobody_c4_d0_l5 twobody_c4_d1_l4)
#
#
# The following variables can be set to guide the search for this package:
Expand All @@ -94,92 +77,35 @@ set (_valid_components
static
shared

e2
e3
e4
e5
e6
e7
e8
g2
g3
g4
g5
g6
g7
g8
h2
h3
h4
h5
h6
h7
h8

eri2_e2
eri2_e3
eri2_e4
eri2_e5
eri2_e6
eri2_e7
eri2_e8
eri2_g2
eri2_g3
eri2_g4
eri2_g5
eri2_g6
eri2_g7
eri2_g8
eri2_h2
eri2_h3
eri2_h4
eri2_h5
eri2_h6
eri2_h7
eri2_h8

eri3_e2
eri3_e3
eri3_e4
eri3_e5
eri3_e6
eri3_e7
eri3_e8
eri3_g2
eri3_g3
eri3_g4
eri3_g5
eri3_g6
eri3_g7
eri3_g8
eri3_h2
eri3_h3
eri3_h4
eri3_h5
eri3_h6
eri3_h7
eri3_h8

sss
sso
sis
sio
sgs
sgo
sos
soo
sbs
sbo
gss
gso
gis
gio
ggs
ggo
gos
goo
gbs
gbo
twobody_c4_d0_l2
twobody_c4_d0_l3
twobody_c4_d0_l4
twobody_c4_d0_l5
twobody_c4_d0_l6
twobody_c4_d0_l7
twobody_c4_d0_l8
twobody_c4_d0_l9
twobody_c4_d0_l10
twobody_c4_d1_l2
twobody_c4_d1_l3
twobody_c4_d1_l4
twobody_c4_d1_l5
twobody_c4_d1_l6
twobody_c4_d1_l7
twobody_c4_d1_l8
twobody_c4_d1_l9
twobody_c4_d1_l10

ss
so
is
io
gs
go
os
oo
bs
bo
)

# check library style component
Expand All @@ -194,6 +120,7 @@ list(FIND ${PN}_FIND_COMPONENTS "static" _seek_static)

# check AM & derivative component
set(${PN}_MAX_AM_ERI @Libint2_MAX_AM_ERI@)
set(${PN}_MAX_AM_TWOBODY4 @Libint2_MAX_AM_TWOBODY4@)
foreach(_eri @Libint2_ERI_COMPONENTS@)
set(${PN}_${_eri}_FOUND 1)
endforeach()
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