mirror of
https://github.com/LCPQ/quantum_package
synced 2025-01-03 18:16:12 +01:00
Anthony Scemama
commit
064998dba7
21
configure
vendored
21
configure
vendored
@ -72,7 +72,9 @@ d_dependency = {
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"ninja": ["g++", "python"],
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"make": [],
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"p_graphviz": ["python"],
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"bats": []
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"bats": [],
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"eigen": [],
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"libint": ["eigen"]
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}
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from collections import namedtuple
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@ -148,23 +150,32 @@ f77zmq = Info(
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# join(QP_ROOT, "src", "ZMQ", "f77zmq.h") )
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p_graphviz = Info(
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url='https://github.com/xflr6/graphviz/archive/master.tar.gz',
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url='{head}/xflr6/graphviz/{tail}'.format(**path_github),
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description=' Python library for graphviz',
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default_path=join(QP_ROOT_INSTALL, "p_graphviz"))
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bats = Info(
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url='https://github.com/sstephenson/bats/archive/master.tar.gz',
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url='{head}/sstephenson/bats/{tail}'.format(**path_github),
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description=' Bash Automated Testing System',
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default_path=join(QP_ROOT_INSTALL, "bats"))
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libint = Info(
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url='{head}/evaleev/libint/releases/download/v2.1.0-beta2/libint-2.1.0-beta2.tgz'.format(**path_github),
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description=' Libint is a high-performance library for computing Gaussian integrals in quantum mechanics',
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default_path=join(QP_ROOT_INSTALL, "libint"))
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eigen = Info(
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url='http://bitbucket.org/eigen/eigen/get/3.2.8.tar.gz',
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description=' Eigen is a C++ template library for linear algebra.',
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default_path=join(QP_ROOT_INSTALL, "eigen"))
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d_info = dict()
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for m in ["ocaml", "m4", "curl", "zlib", "patch", "irpf90", "docopt",
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"resultsFile", "ninja", "emsl", "ezfio", "p_graphviz",
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"zeromq", "f77zmq","bats" ]:
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"zeromq", "f77zmq","bats","libint","eigen"]:
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exec ("d_info['{0}']={0}".format(m))
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def find_path(bin_, l_installed, var_for_qp_root=False):
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"""Use the global variable
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* l_installed
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10
install/scripts/install_eigen.sh
Executable file
10
install/scripts/install_eigen.sh
Executable file
@ -0,0 +1,10 @@
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#!/bin/bash -x
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TARGET=eigen
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function _install()
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{
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cp -R ${BUILD} . || exit 1
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}
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source scripts/build.sh
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33
install/scripts/install_libint.sh
Executable file
33
install/scripts/install_libint.sh
Executable file
@ -0,0 +1,33 @@
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#!/bin/bash -x
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TARGET=libint
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function _install()
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{
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cd ..
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QP_ROOT=$PWD
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cd -
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cp -R ${BUILD} . || exit 1
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cd ${TARGET}
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export CXX="g++"
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export CXXFLAGS=" -O3 -std=c++0x"
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./configure --with-cxx-optflags
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make -j 8
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cd -
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g++ -O2 -std=c++0x -DHAVE_CONFIG_H -I${PWD}/${TARGET}/include -I${QP_ROOT}/install/eigen -DPREP_LIBINT2_SKIP_BOOST -L${PWD}/${TARGET}/lib -lint2 -c ${QP_ROOT}/src/Integrals_Bielec/integral_bielec.cc
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mv integral_bielec.o ${QP_ROOT}/src/Integrals_Bielec/
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}
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BUILD=_build/${TARGET}
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rm -rf -- ${BUILD}
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mkdir ${BUILD} || exit 1
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tar -zxf Downloads/${TARGET}.tgz --strip-components=1 --directory=${BUILD} || exit 1
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_install || exit 1
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rm -rf -- ${BUILD} _build/${TARGET}.log
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exit 0
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124
plugins/Hartree_Fock/debug_libinit.irp.f
Normal file
124
plugins/Hartree_Fock/debug_libinit.irp.f
Normal file
@ -0,0 +1,124 @@
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program debug_libint
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use libint_module
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implicit none
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double precision :: ao_bielec_integral
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integer, allocatable :: s2bf(:)
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double precision, allocatable :: buffer_int(:)
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call init_libint(trim(ezfio_filename)//char(0))
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integer :: nb_shell_f
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nb_shell_f = get_nb_shell()
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allocate(s2bf(2*nb_shell_f))
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call map_shell_to_basis_function_interval(2*nb_shell_f,s2bf)
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integer :: s1, s2,s3,s4
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integer :: bf1,bf2,bf3,bf4
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integer :: bf1_begin,bf2_begin,bf3_begin,bf4_begin
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integer :: bf1_end,bf2_end,bf3_end,bf4_end
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integer :: n1,n2,n3,n4
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integer :: f1,f2,f3,f4,f1234
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! =================== !
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! Loop over the shell !
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! =================== !
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do s1 = 1, nb_shell_f
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print*, s1, "/", nb_shell_f
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bf1_begin = s2bf(2*s1-1)
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bf1_end = s2bf(2*s1)
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n1 = 1 + bf1_end - bf1_begin
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do s2 = 1, nb_shell_f
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bf2_begin = s2bf(2*s2-1)
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bf2_end = s2bf(2*s2)
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n2 = 1 + bf2_end - bf2_begin
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do s3 = 1, nb_shell_f
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bf3_begin = s2bf(2*s3-1)
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bf3_end = s2bf(2*s3)
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n3 = 1 + bf3_end - bf3_begin
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do s4 = 1, nb_shell_f
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bf4_begin = s2bf(2*s4-1)
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bf4_end = s2bf(2*s4)
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n4 = 1 + bf4_end - bf4_begin
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! ========================== !
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! Compute the shell integral !
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! ========================== !
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integer :: sze
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sze = n1*n2*n3*n4
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allocate(buffer_int(sze))
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call compute_ao_bielec_integrals_shell(s1,s2,s3,s4,sze,buffer_int)
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! ============================ !
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! Loop over the basis function !
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! ============================ !
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do bf1 = bf1_begin, bf1_end
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do bf2 = bf2_begin, bf2_end
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do bf3 = bf3_begin, bf3_end
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do bf4 = bf4_begin, bf4_end
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f1 = bf1 - bf1_begin
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f2 = bf2 - bf2_begin
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f3 = bf3 - bf3_begin
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f4 = bf4 - bf4_begin
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!Get the integral from the buffer
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f1234 = f1*n2*n3*n4+f2*n3*n4+f3*n4+f4 + 1;
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!Compute the norm
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double precision:: coef1, coef2, coef3, coef4, norm
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coef1 = ao_coef_normalization_libint_factor(bf1)
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coef2 = ao_coef_normalization_libint_factor(bf2)
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coef3 = ao_coef_normalization_libint_factor(bf3)
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coef4 = ao_coef_normalization_libint_factor(bf4)
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norm = coef1*coef2*coef3*coef4
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double precision:: libint, ref
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!Value of itegral bf1,bf2,bf3, bf4
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libint = buffer_int(f1234) * norm
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!Verify with the manu's one
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! ref = ao_bielec_integral(bf1,bf2,bf3,bf4)
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!
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! if ( (ABS(ABS(ref) - ABS(libint)).GE.1e-6) ) THEN
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!
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! print*, bf1,bf2,bf3,bf4
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! print*,"r", ref
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! print*,"l", libint
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! print*,"r/l", ref/libint
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! print*,"l/r", libint/ref
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! print*,"n", norm
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!
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! call exit(1)
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! end if
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enddo
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enddo
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enddo
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enddo
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!Deallocate the buffer_intergral for the shell
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deallocate(buffer_int)
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enddo
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enddo
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enddo
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enddo
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call finalize_libint()
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end debug_libint
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@ -183,6 +183,9 @@ def get_nb_permutation(str_):
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def order_l_l_sym(l_l_sym):
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l_order_mo = [i for i,_ in enumerate(l_l_sym)]
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n = 1
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for i in range(len(l_l_sym)):
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if n != 1:
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@ -192,11 +195,11 @@ def order_l_l_sym(l_l_sym):
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l = l_l_sym[i]
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n = get_nb_permutation(l[2])
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l_l_sym[i:i + n] = sorted(l_l_sym[i:i + n],
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key=lambda x: x[2],
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cmp=compare_gamess_style)
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l_l_sym[i:i + n], l_order_mo[i:i+n] = zip(*sorted(zip(l_l_sym[i:i + n],l_order_mo[i:i+n]),
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key=lambda x: x[0][2],
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cmp=compare_gamess_style))
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return l_l_sym
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return l_l_sym, l_order_mo
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#==========================
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@ -205,8 +208,13 @@ def order_l_l_sym(l_l_sym):
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l_sym_without_header = sym_raw.split("\n")[3:-2]
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l_l_sym_raw = [i.split() for i in l_sym_without_header]
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print len(l_l_sym_raw)
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l_l_sym_expend_sym = expend_sym_l(l_l_sym_raw)
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l_l_sym_ordered = order_l_l_sym(l_l_sym_expend_sym)
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print len(l_l_sym_expend_sym)
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l_l_sym_ordered, l_order_mo = order_l_l_sym(l_l_sym_expend_sym)
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#========
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#MO COEF
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@ -348,6 +356,7 @@ d_rep={"+":"1","-":"0"}
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det_without_header = det_raw[pos+2::]
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for line_raw in det_without_header.split("\n"):
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line = line_raw
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@ -355,8 +364,14 @@ for line_raw in det_without_header.split("\n"):
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try:
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float(line)
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except ValueError:
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print line_raw.strip(), len(line_raw.strip())
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print l_order_mo, len(l_order_mo)
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line_order = [line_raw[i] for i in l_order_mo]
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line= "".join([d_rep[x] if x in d_rep else x for x in line_raw])
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print line.strip()
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print "END_DET"
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@ -37,7 +37,8 @@ from qp_path import QP_ROOT, QP_SRC, QP_EZFIO
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LIB = "" # join(QP_ROOT, "lib", "rdtsc.o")
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EZFIO_LIB = join(QP_ROOT, "lib", "libezfio_irp.a")
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ZMQ_LIB = join(QP_ROOT, "lib", "libf77zmq.a") + " " + join(QP_ROOT, "lib", "libzmq.a") + " -lstdc++ -lrt"
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ZMQ_LIB = join(QP_ROOT, "lib", "libf77zmq.a") + " " + join(QP_ROOT, "lib", "libzmq.a") + " -lstdc++ -lrt"
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INT_LIB = join(QP_ROOT, "libint","lib", ".libs", "libint2.a")
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ROOT_BUILD_NINJA = join(QP_ROOT, "config", "build.ninja")
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header = r"""#
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@ -96,7 +97,8 @@ def ninja_create_env_variable(pwd_config_file):
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l_string.append(str_)
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lib_lapack = get_compilation_option(pwd_config_file, "LAPACK_LIB")
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l_string.append("LIB = {0} {1} {2} {3}".format(LIB, lib_lapack, EZFIO_LIB, ZMQ_LIB))
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str_lib = " ".join([LIB, lib_lapack, EZFIO_LIB, ZMQ_LIB, INT_LIB])
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l_string.append("LIB = {0} ".format(str_lib))
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l_string.append("")
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@ -387,6 +389,8 @@ def get_l_file_for_module(path_module):
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l_src.append(f)
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obj = '{0}.o'.format(os.path.splitext(f)[0])
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l_obj.append(obj)
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elif f.lower().endswith(".o"):
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l_obj.append(join(path_module.abs, f))
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elif f == "EZFIO.cfg":
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l_depend.append(join(path_module.abs, "ezfio_interface.irp.f"))
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@ -25,7 +25,7 @@ END_PROVIDER
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BEGIN_DOC
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! Coefficients including the AO normalization
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END_DOC
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double precision :: norm, norm2,overlap_x,overlap_y,overlap_z,C_A(3), c
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double precision :: norm,overlap_x,overlap_y,overlap_z,C_A(3), c
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integer :: l, powA(3), nz
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integer :: i,j,k
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nz=100
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@ -34,9 +34,11 @@ END_PROVIDER
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C_A(3) = 0.d0
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ao_coef_normalized = 0.d0
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do i=1,ao_num
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powA(1) = ao_power(i,1)
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powA(2) = ao_power(i,2)
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powA(3) = ao_power(i,3)
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do j=1,ao_prim_num(i)
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call overlap_gaussian_xyz(C_A,C_A,ao_expo(i,j),ao_expo(i,j),powA,powA,overlap_x,overlap_y,overlap_z,norm,nz)
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ao_coef_normalized(i,j) = ao_coef(i,j)/sqrt(norm)
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@ -51,8 +53,42 @@ END_PROVIDER
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enddo
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ao_coef_normalization_factor(i) = 1.d0/sqrt(norm)
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enddo
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|
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END_PROVIDER
|
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|
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BEGIN_PROVIDER [ double precision, ao_coef_normalization_libint_factor, (ao_num) ]
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implicit none
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BEGIN_DOC
|
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! Coefficients including the AO normalization
|
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END_DOC
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double precision :: norm,overlap_x,overlap_y,overlap_z,C_A(3), c
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integer :: l, powA(3), nz
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integer :: i,j,k
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nz=100
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C_A(1) = 0.d0
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C_A(2) = 0.d0
|
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C_A(3) = 0.d0
|
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|
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do i=1,ao_num
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powA(1) = ao_l(i)
|
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powA(2) = 0
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powA(3) = 0
|
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|
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! Normalization of the contracted basis functions
|
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norm = 0.d0
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do j=1,ao_prim_num(i)
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do k=1,ao_prim_num(i)
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call overlap_gaussian_xyz(C_A,C_A,ao_expo(i,j),ao_expo(i,k),powA,powA,overlap_x,overlap_y,overlap_z,c,nz)
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norm = norm+c*ao_coef_normalized(i,j)*ao_coef_normalized(i,k)
|
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enddo
|
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enddo
|
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ao_coef_normalization_libint_factor(i) = ao_coef_normalization_factor(i) * sqrt(norm)
|
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|
||||
enddo
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
BEGIN_PROVIDER [ double precision, ao_coef_normalized_ordered, (ao_num_align,ao_prim_num_max) ]
|
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&BEGIN_PROVIDER [ double precision, ao_expo_ordered, (ao_num_align,ao_prim_num_max) ]
|
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implicit none
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||||
|
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@ -4,6 +4,7 @@ double precision function ao_bielec_integral(i,j,k,l)
|
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! integral of the AO basis <ik|jl> or (ij|kl)
|
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! i(r1) j(r1) 1/r12 k(r2) l(r2)
|
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END_DOC
|
||||
|
||||
integer,intent(in) :: i,j,k,l
|
||||
integer :: p,q,r,s
|
||||
double precision :: I_center(3),J_center(3),K_center(3),L_center(3)
|
||||
@ -288,11 +289,18 @@ end
|
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subroutine compute_ao_bielec_integrals(j,k,l,sze,buffer_value)
|
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implicit none
|
||||
use map_module
|
||||
use libint_module
|
||||
|
||||
BEGIN_DOC
|
||||
! Compute AO 1/r12 integrals for all i and fixed j,k,l
|
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END_DOC
|
||||
|
||||
! include 'Utils/constants.include.F'
|
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! integer, intent(in) :: j,k,l,sze
|
||||
! real(integral_kind), intent(out) :: buffer_value(sze)
|
||||
!
|
||||
! call compute_ao_bielec_integrals_libint(j,k,l,sze,buffer_value)
|
||||
|
||||
include 'Utils/constants.include.F'
|
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integer, intent(in) :: j,k,l,sze
|
||||
real(integral_kind), intent(out) :: buffer_value(sze)
|
||||
|
||||
247
src/Integrals_Bielec/integral_bielec.cc
Normal file
247
src/Integrals_Bielec/integral_bielec.cc
Normal file
@ -0,0 +1,247 @@
|
||||
/*
|
||||
* This file is a part of Libint.
|
||||
* Copyright (C) 2004-2014 Edward F. Valeev
|
||||
*
|
||||
* This program is free software: you can redistribute it and/or modify
|
||||
* it under the terms of the GNU General Public License as published by
|
||||
* the Free Software Foundation, either version 2 of the License, or
|
||||
* (at your option) any later version.
|
||||
*
|
||||
* This program is distributed in the hope that it will be useful,
|
||||
* but WITHOUT ANY WARRANTY; without even the implied warranty of
|
||||
* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
|
||||
* GNU General Public License for more details.
|
||||
*
|
||||
* You should have received a copy of the GNU General Public License
|
||||
* along with this program. If not, see http://www.gnu.org/licenses/.
|
||||
*
|
||||
*/
|
||||
|
||||
#if __cplusplus <= 199711L
|
||||
# error "Hartree-Fock test requires C++11 support"
|
||||
#endif
|
||||
|
||||
// standard C++ headers
|
||||
#include <cmath>
|
||||
#include <iostream>
|
||||
#include <fstream>
|
||||
#include <sstream>
|
||||
#include <iomanip>
|
||||
#include <vector>
|
||||
#include <chrono>
|
||||
#include <stdlib.h>
|
||||
|
||||
// Libint Gaussian integrals library
|
||||
#include <libint2.hpp>
|
||||
|
||||
/*** ================ ***/
|
||||
/*** Exposed Function ***/
|
||||
/*** ================ ***/
|
||||
extern "C"
|
||||
{
|
||||
void init_libint(char ezfio_filename[]);
|
||||
void finalize_libint();
|
||||
int nb_shell();
|
||||
void map_shell_to_basis_function_interval(int sze, int* out_val);
|
||||
|
||||
double ao_bielec_integral(int bf1f, int bf2f, int bf3f, int bf4f);
|
||||
void compute_ao_bielec_integrals_jkl(int bf2, int bf3, int bf4, int sze, double* values);
|
||||
void compute_ao_bielec_integrals_shell(int s1, int s2, int s3, int s4, int sze, double* values);
|
||||
}
|
||||
|
||||
using libint2::Shell;
|
||||
|
||||
/*** ================= ***/
|
||||
/*** Internal Function ***/
|
||||
/*** ================= ***/
|
||||
|
||||
size_t nbasis(const std::vector<Shell>& shells);
|
||||
std::vector<size_t> map_shell_to_basis_function(const std::vector<Shell>& shells);
|
||||
std::vector<size_t> map_basis_function_to_shell(const std::vector<Shell>& shells);
|
||||
|
||||
/*** ================ ***/
|
||||
/*** Exposed Function ***/
|
||||
/*** ================ ***/
|
||||
|
||||
void init_libint(char ezfio_filename[]);
|
||||
void finalize_libint();
|
||||
int nb_shell();
|
||||
void map_shell_to_basis_function_interval(int sze, int* out_val);
|
||||
|
||||
|
||||
double ao_bielec_integral(int bf1f, int bf2f, int bf3f, int bf4f);
|
||||
void compute_ao_bielec_integrals_jkl(int i, int j, int k, int sze, double* values);
|
||||
void compute_ao_bielec_integrals_shell(int s1, int s2, int s3, int s4, int sze, double* values);
|
||||
|
||||
/*** =============== ***/
|
||||
/*** Global Variable ***/
|
||||
/*** =============== ***/
|
||||
|
||||
std::vector<Shell> shells_global;
|
||||
std::vector<size_t> shell2bf;
|
||||
std::vector<size_t> bf2shell;
|
||||
static libint2::TwoBodyEngine<libint2::Coulomb> *engine_pointer;
|
||||
|
||||
// ___ _
|
||||
// | ._ _|_ _ ._ ._ _. | _|_ ._ _ _|_ o _ ._
|
||||
// _|_ | | |_ (/_ | | | (_| | | |_| | | (_ |_ | (_) | |
|
||||
//
|
||||
|
||||
size_t nbasis(const std::vector<Shell>& shells) {
|
||||
size_t n = 0;
|
||||
for (const auto& shell: shells)
|
||||
n += shell.size();
|
||||
return n;
|
||||
}
|
||||
|
||||
size_t max_nprim(const std::vector<Shell>& shells) {
|
||||
size_t n = 0;
|
||||
for (auto shell: shells)
|
||||
n = std::max(shell.nprim(), n);
|
||||
return n;
|
||||
}
|
||||
|
||||
int max_l(const std::vector<Shell>& shells) {
|
||||
int l = 0;
|
||||
for (auto shell: shells)
|
||||
for (auto c: shell.contr)
|
||||
l = std::max(c.l, l);
|
||||
return l;
|
||||
}
|
||||
|
||||
|
||||
std::vector<size_t> map_shell_to_basis_function(const std::vector<Shell>& shells) {
|
||||
std::vector<size_t> result;
|
||||
result.reserve(shells.size());
|
||||
|
||||
size_t n = 0;
|
||||
for (auto shell: shells) {
|
||||
result.push_back(n);
|
||||
n += shell.size();
|
||||
}
|
||||
|
||||
return result;
|
||||
}
|
||||
|
||||
std::vector<size_t> map_basis_function_to_shell(const std::vector<Shell>& shells) {
|
||||
|
||||
std::vector<size_t> result;
|
||||
result.reserve(nbasis(shells));
|
||||
|
||||
size_t n = 0;
|
||||
|
||||
for (auto shell: shells) {
|
||||
for (auto i=0; i!=shell.size(); ++i){
|
||||
result.push_back(n);
|
||||
}
|
||||
n++;
|
||||
}
|
||||
|
||||
return result;
|
||||
}
|
||||
|
||||
// _ _
|
||||
// |_ ._ _ _ _ _| _|_ ._ _ _|_ o _ ._
|
||||
// |_ >< |_) (_) _> (/_ (_| | |_| | | (_ |_ | (_) | |
|
||||
// |
|
||||
void init_libint(char ezfio_filename[]){
|
||||
|
||||
/*** =========================== ***/
|
||||
/*** initialize molecule ***/
|
||||
/*** =========================== ***/
|
||||
|
||||
std::string xyz_path = ezfio_filename + std::string("/libint/xyz");
|
||||
// read geometry from a filename
|
||||
std::ifstream input_file(xyz_path);
|
||||
std::vector<libint2::Atom> atoms = libint2::read_dotxyz(input_file);
|
||||
|
||||
/*** =========================== ***/
|
||||
/*** create basis set ***/
|
||||
/*** =========================== ***/
|
||||
|
||||
std::string basis_path = ezfio_filename + std::string("/libint");
|
||||
setenv("LIBINT_DATA_PATH", basis_path.c_str(), 1);
|
||||
|
||||
libint2::BasisSet shells("basis", atoms);
|
||||
|
||||
shells_global = shells;
|
||||
|
||||
for(auto& shell: shells_global)
|
||||
for(auto& contraction: shell.contr)
|
||||
contraction.pure = false;
|
||||
|
||||
// initializes the Libint integrals library ... now ready to compute
|
||||
libint2::init();
|
||||
|
||||
// construct the electron repulsion integrals engine
|
||||
engine_pointer = new libint2::TwoBodyEngine<libint2::Coulomb> (max_nprim(shells_global), max_l(shells_global), 0);
|
||||
|
||||
shell2bf = map_shell_to_basis_function(shells_global);
|
||||
bf2shell = map_basis_function_to_shell(shells_global);
|
||||
|
||||
}
|
||||
|
||||
void finalize_libint(){
|
||||
libint2::finalize(); // done with libint2
|
||||
}
|
||||
|
||||
int nb_shell(){
|
||||
return shells_global.size();
|
||||
}
|
||||
|
||||
void map_shell_to_basis_function_interval(int sze, int* out_val) {
|
||||
size_t n = 1;
|
||||
for (auto i=0; i<shells_global.size() ; i++) {
|
||||
|
||||
out_val[2*i] = n;
|
||||
n += shells_global[i].size();
|
||||
out_val[2*i+1] = n-1;
|
||||
}
|
||||
}
|
||||
|
||||
double ao_bielec_integral(int bf1f, int bf2f, int bf3f, int bf4f){
|
||||
|
||||
auto bf1 = bf1f-1;
|
||||
auto bf2 = bf2f-1;
|
||||
auto bf3 = bf3f-1;
|
||||
auto bf4 = bf4f-1;
|
||||
|
||||
// construct the electron repulsion integrals engine
|
||||
libint2::TwoBodyEngine<libint2::Coulomb> &engine = *engine_pointer;
|
||||
|
||||
auto s1 = bf2shell[bf1];
|
||||
auto n1 = shells_global[s1].size();
|
||||
auto f1 = bf1-shell2bf[s1];
|
||||
|
||||
auto s2 = bf2shell[bf2];
|
||||
auto n2 = shells_global[s2].size();
|
||||
auto f2 = bf2-shell2bf[s2];
|
||||
|
||||
auto s3 = bf2shell[bf3];
|
||||
auto n3 = shells_global[s3].size();
|
||||
auto f3 = bf3-shell2bf[s3];;
|
||||
|
||||
auto s4 = bf2shell[bf4];
|
||||
auto n4 = shells_global[s4].size();
|
||||
auto f4 = bf4- shell2bf[s4];
|
||||
|
||||
// std::cout << "o: compute shell set {" << s1 << "," << s2 <<"," << s3 <<"," << s4 << "} ... ";
|
||||
const auto* buf_1234 = engine.compute(shells_global[s1], shells_global[s2], shells_global[s3], shells_global[s4]);
|
||||
// std::cout << "done" << std::endl;
|
||||
|
||||
auto f1234 = f1*n2*n3*n4+f2*n3*n4+f3*n4+f4;
|
||||
auto result = buf_1234[f1234];
|
||||
|
||||
return result;
|
||||
|
||||
};
|
||||
|
||||
|
||||
void compute_ao_bielec_integrals_shell(int s1, int s2, int s3, int s4, int sze, double* values){
|
||||
libint2::TwoBodyEngine<libint2::Coulomb> &engine = *engine_pointer;
|
||||
|
||||
const auto* buf_1234 = engine.compute(shells_global[s1-1], shells_global[s2-1], shells_global[s3-1], shells_global[s4-1]);
|
||||
|
||||
for(auto i=0; i!=sze; i++)
|
||||
values[i] = buf_1234[i];
|
||||
};
|
||||
51
src/Integrals_Bielec/libint_module.f90
Normal file
51
src/Integrals_Bielec/libint_module.f90
Normal file
@ -0,0 +1,51 @@
|
||||
module libint_module
|
||||
use iso_c_binding
|
||||
|
||||
implicit none
|
||||
interface
|
||||
subroutine init_libint(str) bind(c,name='init_libint')
|
||||
import :: c_char
|
||||
character(len=1,kind=C_char), dimension(*), intent(in) :: str
|
||||
end subroutine
|
||||
|
||||
integer(c_int) function get_nb_shell() bind(c,name='nb_shell')
|
||||
import :: c_int
|
||||
end function
|
||||
|
||||
subroutine finalize_libint() bind(c,name='finalize_libint')
|
||||
end subroutine
|
||||
|
||||
subroutine map_shell_to_basis_function_interval(sze, out_val) bind(c,name='map_shell_to_basis_function_interval')
|
||||
import :: c_ptr
|
||||
import :: c_int
|
||||
|
||||
integer(c_int), INTENT(IN), value :: sze
|
||||
integer(c_int), INTENT(OUT) :: out_val(sze)
|
||||
end subroutine
|
||||
|
||||
real(c_double) function ao_bielec_integral_libint(i,j,k,l) bind(c,name='ao_bielec_integral')
|
||||
import :: c_int
|
||||
import :: c_double
|
||||
|
||||
integer(c_int), value :: i
|
||||
integer(c_int), value :: j
|
||||
integer(c_int), value :: k
|
||||
integer(c_int), value :: l
|
||||
end function
|
||||
|
||||
subroutine compute_ao_bielec_integrals_shell(i,j,k,l,sze,values) bind(c,name='compute_ao_bielec_integrals_shell')
|
||||
import :: c_ptr
|
||||
import :: c_int
|
||||
import :: c_double
|
||||
|
||||
integer(c_int), value :: i
|
||||
integer(c_int), value :: j
|
||||
integer(c_int), value :: k
|
||||
integer(c_int), value :: l
|
||||
integer(c_int), INTENT(IN), value :: sze
|
||||
real(c_double), INTENT(OUT) :: values(sze)
|
||||
end subroutine
|
||||
|
||||
|
||||
end interface
|
||||
end module libint_module
|
||||
Loading…
Reference in New Issue
Block a user