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|
/*
* 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/.
*
*/
/// This program tests Libint library by computing 2-body repulsion integrals (4, 3, and 2-center varieties)
/// and (optionally) their derivatives using Libint and a dumb but fool-proof reference method
#include <iostream>
#include <cmath>
#include <sys/time.h>
#include <cassert>
#include <libint2.h>
#include <libint2/deriv_iter.h>
#include <eri.h>
#include <prep_libint2.h>
#include <libint2/cgshell_ordering.h>
using namespace std;
using namespace libint2;
const double ABSOLUTE_DEVIATION_THRESHOLD = 1.0E-15; // indicate failure if any integral differs in absolute sense by more than this
const double RELATIVE_DEVIATION_THRESHOLD = 1.0E-9; // indicate failure if any integral differs in relative sense by more than this
/// change to true to skip verification and do some timing simulation
const bool do_timing_only = false;
libint2::FmEval_Chebyshev7<double> fmeval_chebyshev(std::max(LIBINT_MAX_AM,4)*4 + 2);
libint2::FmEval_Taylor<double,6> fmeval_taylor(std::max(LIBINT_MAX_AM,4)*4 + 2, 1e-15);
namespace {
const char am_letters[] = "spdfghiklm";
std::string am_to_symbol(unsigned int l, bool contracted = false) {
std::string result;
do {
const unsigned int digit = l % 10u;
char letter = am_letters[digit];
if (contracted)
letter = toupper(letter);
result.insert(result.begin(), letter);
l /= 10;
} while (l != 0);
return result;
}
}
// test 4, 3, and 2-center integrals
#ifdef INCLUDE_ERI
void test_4eri(unsigned int deriv_order,
unsigned int lmax_max);
#endif
#ifdef INCLUDE_ERI3
void test_3eri(unsigned int deriv_order,
unsigned int lmax_max);
#endif
#ifdef INCLUDE_ERI2
void test_2eri(unsigned int deriv_order,
unsigned int lmax_max);
#endif
/// give optional derivative order (default = 0, i.e. regular integrals)
int main(int argc, char** argv) {
assert(argc == 1 || argc == 2 || argc == 3);
const unsigned int deriv_order = (argc == 2 || argc == 3) ? atoi(argv[1]) : 0u;
const unsigned int lmax_max = (argc == 3) ? atoi(argv[2]) : UINT_MAX;
// static initialization of the library (only needs to happen once per process)
LIBINT2_PREFIXED_NAME(libint2_static_init)();
// run the tests
#ifdef INCLUDE_ERI
test_4eri(deriv_order, lmax_max);
#endif
#ifdef INCLUDE_ERI3
test_3eri(deriv_order, lmax_max);
#endif
#ifdef INCLUDE_ERI2
test_2eri(deriv_order, lmax_max);
#endif
// cleanup static library data (once per process)
LIBINT2_PREFIXED_NAME(libint2_static_cleanup)();
return 0;
}
#ifdef INCLUDE_ERI
void test_4eri(unsigned int deriv_order,
unsigned int lmax_max) {
if (deriv_order > INCLUDE_ERI) return;
// record start wall time
struct timeval tod;
gettimeofday(&tod,0);
const double start_wall_time = tod.tv_sec + 0.000001 * tod.tv_usec;
typedef unsigned int uint;
const uint veclen = LIBINT2_MAX_VECLEN;
const uint max_contrdepth = 3;
const uint max_contrdepth4 = max_contrdepth * max_contrdepth * max_contrdepth * max_contrdepth;
unsigned int lmax;
if (deriv_order == 0) lmax = LIBINT2_MAX_AM_eri;
#if INCLUDE_ERI >= 1
if (deriv_order == 1) lmax = LIBINT2_MAX_AM_eri1;
#endif
#if INCLUDE_ERI >= 2
if (deriv_order == 2) lmax = LIBINT2_MAX_AM_eri2;
#endif
Libint_t* inteval = libint2::malloc<Libint_t>(max_contrdepth4);
if (deriv_order == 0) LIBINT2_PREFIXED_NAME(libint2_init_eri)(&inteval[0], lmax, 0);
#if INCLUDE_ERI >= 1
if (deriv_order == 1) LIBINT2_PREFIXED_NAME(libint2_init_eri1)(&inteval[0], lmax, 0);
#endif
#if INCLUDE_ERI >= 2
if (deriv_order == 2) LIBINT2_PREFIXED_NAME(libint2_init_eri2)(&inteval[0], lmax, 0);
#endif
#ifdef LIBINT2_FLOP_COUNT
LIBINT2_PREFIXED_NAME(libint2_init_flopcounter)(&inteval[0], max_contrdepth4);
#endif
lmax = std::min(lmax_max, lmax);
for (unsigned int l0 = 0; l0 <= lmax; ++l0) {
for (unsigned int l1 = 0; l1 <= lmax; ++l1) {
for (unsigned int l2 = 0; l2 <= lmax; ++l2) {
for (unsigned int l3 = 0; l3 <= lmax; ++l3) {
// record start wall time
struct timeval tod;
gettimeofday(&tod,0);
const double start_wall_time = tod.tv_sec + 0.000001 * tod.tv_usec;
#if LIBINT_CONTRACTED_INTS
const uint contrdepth = do_timing_only ? std::min((4*lmax+4) / (l0+l1+l2+l3+4), max_contrdepth) : max_contrdepth;
#else
const uint contrdepth = 1;
#endif
const uint contrdepth4 = contrdepth * contrdepth * contrdepth * contrdepth;
// can compute this? skip, if not.
// there are many reason why Libint could not compute a type of integrals
// for example, Libint does not compute (ss|ss) integrals (although it does compute derivatives of (ss|ss)
// another reason is a given integral type is not unique and can be computed using other functions in Libint
if (deriv_order == 0 && LIBINT2_PREFIXED_NAME(libint2_build_eri)[l0][l1][l2][l3] == 0)
continue;
#if INCLUDE_ERI >= 1
if (deriv_order == 1 && LIBINT2_PREFIXED_NAME(libint2_build_eri1)[l0][l1][l2][l3] == 0)
continue;
#endif
#if INCLUDE_ERI >= 2
if (deriv_order == 2 && LIBINT2_PREFIXED_NAME(libint2_build_eri2)[l0][l1][l2][l3] == 0)
continue;
#endif
unsigned int am[4];
am[0] = l0;
am[1] = l1;
am[2] = l2;
am[3] = l3;
RandomShellSet<4u> rsqset(am, veclen, contrdepth);
CartesianDerivIterator<4> diter(deriv_order);
const unsigned int nderiv = diter.range_size();
const double* A = &(rsqset.R[0][0]);
const double* B = &(rsqset.R[1][0]);
const double* C = &(rsqset.R[2][0]);
const double* D = &(rsqset.R[3][0]);
LIBINT2_REF_REALTYPE Aref[3]; for(int i=0; i<3; ++i) Aref[i] = A[i];
LIBINT2_REF_REALTYPE Bref[3]; for(int i=0; i<3; ++i) Bref[i] = B[i];
LIBINT2_REF_REALTYPE Cref[3]; for(int i=0; i<3; ++i) Cref[i] = C[i];
LIBINT2_REF_REALTYPE Dref[3]; for(int i=0; i<3; ++i) Dref[i] = D[i];
const int nrepeats = do_timing_only ? 50*(lmax-l0+1)*(lmax-l1+1)*(lmax-l2+1)*(lmax-l3+1) : 1;
cout << (do_timing_only ? "Timing " : "Testing ")
<< " (" << am_to_symbol(am[0]) << am_to_symbol(am[1]) << "|"
<< am_to_symbol(am[2]) << am_to_symbol(am[3]) << ") ";
if (deriv_order > 0) {
cout << " deriv order = " << deriv_order;
}
if (do_timing_only) {
cout << " contrdepth = " << contrdepth
<< " #(repeats) = " << nrepeats;
}
cout << ": ";
for(int k=0; k<nrepeats; ++k) {
// this prepares the data
prep_libint2(inteval, rsqset, 0, deriv_order);
// now use Libint to compute
double scale_target = 1.0;
#if LIBINT_ACCUM_INTS
// if accumulating integrals, zero out first, then compute twice
inteval[0].zero_out_targets = 1;
scale_target = 0.5;
if (deriv_order == 0)
LIBINT2_PREFIXED_NAME(libint2_build_eri)[am[0]][am[1]][am[2]][am[3]](&inteval[0]);
#if INCLUDE_ERI >= 1
else if (deriv_order == 1)
LIBINT2_PREFIXED_NAME(libint2_build_eri1)[am[0]][am[1]][am[2]][am[3]](&inteval[0]);
#endif
#if INCLUDE_ERI >= 2
else if (deriv_order == 2)
LIBINT2_PREFIXED_NAME(libint2_build_eri2)[am[0]][am[1]][am[2]][am[3]](&inteval[0]);
#endif
#endif
#if LIBINT_CONTRACTED_INTS
inteval[0].contrdepth = contrdepth4;
#endif
if (deriv_order == 0)
LIBINT2_PREFIXED_NAME(libint2_build_eri)[am[0]][am[1]][am[2]][am[3]](
&inteval[0]);
#if INCLUDE_ERI >= 1
else if (deriv_order == 1)
LIBINT2_PREFIXED_NAME(libint2_build_eri1)[am[0]][am[1]][am[2]][am[3]](
&inteval[0]);
#endif
#if INCLUDE_ERI >= 2
else if (deriv_order == 2)
LIBINT2_PREFIXED_NAME(libint2_build_eri2)[am[0]][am[1]][am[2]][am[3]](
&inteval[0]);
#endif
if (not do_timing_only) {
// compare Libint integrals against the reference method
// since the reference implementation computes integrals one at a time (not one shell-set at a time)
// the outer loop is over the basis functions
bool success = true;
int ijkl = 0;
int l0, m0, n0;
FOR_CART(l0, m0, n0, am[0])
int l1, m1, n1;
FOR_CART(l1, m1, n1, am[1])
int l2, m2, n2;
FOR_CART(l2, m2, n2, am[2])
int l3, m3, n3;
FOR_CART(l3, m3, n3, am[3])
for (uint v = 0; v < veclen; v++) {
//
// compute reference integrals
//
std::vector<LIBINT2_REF_REALTYPE> ref_eri(nderiv, 0.0);
uint p0123 = 0;
for (uint p0 = 0; p0 < contrdepth; p0++) {
for (uint p1 = 0; p1 < contrdepth; p1++) {
for (uint p2 = 0; p2 < contrdepth; p2++) {
for (uint p3 = 0; p3 < contrdepth; p3++, p0123++) {
const LIBINT2_REF_REALTYPE alpha0 = rsqset.exp[0][v][p0];
const LIBINT2_REF_REALTYPE alpha1 = rsqset.exp[1][v][p1];
const LIBINT2_REF_REALTYPE alpha2 = rsqset.exp[2][v][p2];
const LIBINT2_REF_REALTYPE alpha3 = rsqset.exp[3][v][p3];
const LIBINT2_REF_REALTYPE c0 = rsqset.coef[0][v][p0];
const LIBINT2_REF_REALTYPE c1 = rsqset.coef[1][v][p1];
const LIBINT2_REF_REALTYPE c2 = rsqset.coef[2][v][p2];
const LIBINT2_REF_REALTYPE c3 = rsqset.coef[3][v][p3];
const LIBINT2_REF_REALTYPE c0123 = c0 * c1 * c2 * c3;
CartesianDerivIterator<4> diter(deriv_order);
bool last_deriv = false;
unsigned int di = 0;
do {
ref_eri[di++] += c0123
* eri(&(*diter)[0], l0, m0, n0, alpha0, Aref,
l1, m1, n1, alpha1, Bref, l2, m2, n2,
alpha2, Cref, l3, m3, n3, alpha3, Dref, 0);
last_deriv = diter.last();
if (!last_deriv)
diter.next();
} while (!last_deriv);
}
}
}
}
//
// extract Libint integrals
//
std::vector<LIBINT2_REALTYPE> new_eri;
for(auto d=0; d!=nderiv; ++d)
new_eri.push_back( scale_target * inteval[0].targets[d][ijkl * veclen + v] );
//
// compare reference and libint integrals
//
for (unsigned int di = 0; di < nderiv; ++di) {
const LIBINT2_REF_REALTYPE abs_error = abs(ref_eri[di] - double(new_eri[di]));
const LIBINT2_REF_REALTYPE relabs_error = abs(abs_error / ref_eri[di]);
if (relabs_error > RELATIVE_DEVIATION_THRESHOLD && abs_error > ABSOLUTE_DEVIATION_THRESHOLD) {
std::cout << "Elem " << ijkl << " di= " << di << " v="
<< v << " : ref = " << ref_eri[di]
<< " libint = " << new_eri[di]
<< " relabs_error = " << relabs_error << endl;
success = false;
}
}
} // end of vector loop
++ijkl;
END_FOR_CART
END_FOR_CART
END_FOR_CART
END_FOR_CART
cout << (success ? "ok" : "failed") << std::endl;
} // checking computed values vs. the reference
} // end of nrepeats
if (do_timing_only) {
// record end wall time, compute total wall time spent here
gettimeofday(&tod,0);
const double end_wall_time = tod.tv_sec + 0.000001 * tod.tv_usec;
std::cout << "wall time = " << (end_wall_time - start_wall_time) << " seconds" << std::endl;
}
}
}
}
}
if (deriv_order == 0)
LIBINT2_PREFIXED_NAME(libint2_cleanup_eri)(&inteval[0]);
#if INCLUDE_ERI >= 1
if (deriv_order == 1)
LIBINT2_PREFIXED_NAME(libint2_cleanup_eri)(&inteval[0]);
#endif
#if INCLUDE_ERI >= 2
if (deriv_order == 2)
LIBINT2_PREFIXED_NAME(libint2_cleanup_eri)(&inteval[0]);
#endif
free(inteval);
// record end wall time, compute total wall time spent here
gettimeofday(&tod,0);
const double end_wall_time = tod.tv_sec + 0.000001 * tod.tv_usec;
std::cout << "wall time = " << (end_wall_time - start_wall_time) << " seconds" << std::endl;
}
#endif // INCLUDE_ERI
#ifdef INCLUDE_ERI3
void test_3eri(unsigned int deriv_order,
unsigned int lmax_max) {
if (deriv_order > INCLUDE_ERI3) return;
// record start wall time
struct timeval tod;
gettimeofday(&tod,0);
const double start_wall_time = tod.tv_sec + 0.000001 * tod.tv_usec;
typedef unsigned int uint;
const uint veclen = LIBINT2_MAX_VECLEN;
const uint max_contrdepth = 3;
const uint max_contrdepth3 = max_contrdepth * max_contrdepth * max_contrdepth;
unsigned int lmax_default = LIBINT2_MAX_AM;
#if defined(LIBINT2_MAX_AM1)
if (deriv_order == 1) lmax_default = LIBINT2_MAX_AM1;
#endif
#if defined(LIBINT2_MAX_AM2)
if (deriv_order == 2) lmax_default = LIBINT2_MAX_AM2;
#endif
unsigned int lmax;
if (deriv_order == 0) lmax = LIBINT2_MAX_AM_3eri;
#if INCLUDE_ERI3 >= 1
if (deriv_order == 1) lmax = LIBINT2_MAX_AM_3eri1;
#endif
#if INCLUDE_ERI3 >= 2
if (deriv_order == 2) lmax = LIBINT2_MAX_AM_3eri2;
#endif
Libint_t* inteval = libint2::malloc<Libint_t>(max_contrdepth3);
if (deriv_order == 0)
LIBINT2_PREFIXED_NAME(libint2_init_3eri)(&inteval[0], lmax, 0);
#if INCLUDE_ERI3 >= 1
if (deriv_order == 1)
LIBINT2_PREFIXED_NAME(libint2_init_3eri1)(&inteval[0], lmax, 0);
#endif
#if INCLUDE_ERI3 >= 2
if (deriv_order == 2)
LIBINT2_PREFIXED_NAME(libint2_init_3eri2)(&inteval[0], lmax, 0);
#endif
#ifdef LIBINT2_FLOP_COUNT
LIBINT2_PREFIXED_NAME(libint2_init_flopcounter)(&inteval[0], max_contrdepth3);
#endif
auto lmax0 = std::min(lmax_max, lmax);
auto lmax1 = std::min(lmax_max, lmax_default);
auto lmax2 = std::min(lmax_max, lmax_default);
for (unsigned int l0 = 0; l0 <= lmax0; ++l0) {
for (unsigned int l1 = 0; l1 <= lmax1; ++l1) {
for (unsigned int l2 = 0; l2 <= lmax2; ++l2) {
// record start wall time
struct timeval tod;
gettimeofday(&tod,0);
const double start_wall_time = tod.tv_sec + 0.000001 * tod.tv_usec;
// can compute this? skip, if not
if (deriv_order == 0 && LIBINT2_PREFIXED_NAME(libint2_build_3eri)[l0][l1][l2] == 0)
continue;
#if INCLUDE_ERI3 >= 1
if (deriv_order == 1 && LIBINT2_PREFIXED_NAME(libint2_build_3eri1)[l0][l1][l2] == 0)
continue;
#endif
#if INCLUDE_ERI3 >= 2
if (deriv_order == 2 && LIBINT2_PREFIXED_NAME(libint2_build_3eri2)[l0][l1][l2] == 0)
continue;
#endif
#if LIBINT_CONTRACTED_INTS
const uint contrdepth = do_timing_only ? std::min((3*lmax+3) / (l0+l1+l2+3), max_contrdepth) : max_contrdepth;
#else
const uint contrdepth = 1;
#endif
const uint contrdepth3 = contrdepth * contrdepth * contrdepth;
unsigned int am[3];
am[0] = l0;
am[1] = l1;
am[2] = l2;
RandomShellSet<3u> rsqset(am, veclen, contrdepth);
CartesianDerivIterator<3> diter(deriv_order);
const unsigned int nderiv = diter.range_size();
const double* A = &(rsqset.R[0][0]);
const double* B = &(rsqset.R[1][0]);
const double* C = &(rsqset.R[2][0]);
LIBINT2_REF_REALTYPE Aref[3]; for(int i=0; i<3; ++i) Aref[i] = A[i];
LIBINT2_REF_REALTYPE Bref[3]; for(int i=0; i<3; ++i) Bref[i] = B[i];
LIBINT2_REF_REALTYPE Cref[3]; for(int i=0; i<3; ++i) Cref[i] = C[i];
const int nrepeats = do_timing_only ? 1000*(lmax-l0+1)*(lmax-l1+1)*(lmax-l2+1) : 1;
cout << (do_timing_only ? "Timing " : "Testing ")
<< "(" << am_to_symbol(am[0]) << "|" << am_to_symbol(am[1]) << am_to_symbol(am[2])
<< ") ";
if (deriv_order > 0) {
cout << " deriv order = " << deriv_order;
}
if (do_timing_only) {
cout << " contrdepth = " << contrdepth
<< " #(repeats) = " << nrepeats;
}
cout << ": ";
for(int k=0; k<nrepeats; ++k) {
prep_libint2(inteval, rsqset, 0, deriv_order);
double scale_target = 1.0;
#if LIBINT_ACCUM_INTS
// if accumulating integrals, zero out first, then compute twice
inteval[0].zero_out_targets = 1;
scale_target = 0.5;
if (deriv_order == 0)
LIBINT2_PREFIXED_NAME(libint2_build_3eri)[am[0]][am[1]][am[2]](&inteval[0]);
#if INCLUDE_ERI3 >= 1
if (deriv_order == 1)
LIBINT2_PREFIXED_NAME(libint2_build_3eri1)[am[0]][am[1]][am[2]](&inteval[0]);
#endif
#if INCLUDE_ERI3 >= 2
if (deriv_order == 2)
LIBINT2_PREFIXED_NAME(libint2_build_3eri2)[am[0]][am[1]][am[2]](&inteval[0]);
#endif
#endif
#if LIBINT_CONTRACTED_INTS
inteval[0].contrdepth = contrdepth3;
#endif
if (deriv_order == 0)
LIBINT2_PREFIXED_NAME(libint2_build_3eri)[am[0]][am[1]][am[2]](&inteval[0]);
#if INCLUDE_ERI3 >= 1
if (deriv_order == 1)
LIBINT2_PREFIXED_NAME(libint2_build_3eri1)[am[0]][am[1]][am[2]](&inteval[0]);
#endif
#if INCLUDE_ERI3 >= 2
if (deriv_order == 2)
LIBINT2_PREFIXED_NAME(libint2_build_3eri2)[am[0]][am[1]][am[2]](&inteval[0]);
#endif
if (not do_timing_only) {
bool success = true;
int ijk = 0;
int l0, m0, n0;
FOR_CART(l0, m0, n0, am[0])
int l1, m1, n1;
FOR_CART(l1, m1, n1, am[1])
int l2, m2, n2;
FOR_CART(l2, m2, n2, am[2])
for (uint v = 0; v < veclen; v++) {
std::vector<LIBINT2_REF_REALTYPE> ref_eri(nderiv, 0.0);
uint p012 = 0;
for (uint p0 = 0; p0 < contrdepth; p0++) {
for (uint p1 = 0; p1 < contrdepth; p1++) {
for (uint p2 = 0; p2 < contrdepth; p2++, p012++) {
const LIBINT2_REF_REALTYPE alpha0 = rsqset.exp[0][v][p0];
const LIBINT2_REF_REALTYPE alpha1 = rsqset.exp[1][v][p1];
const LIBINT2_REF_REALTYPE alpha2 = rsqset.exp[2][v][p2];
const LIBINT2_REF_REALTYPE c0 = rsqset.coef[0][v][p0];
const LIBINT2_REF_REALTYPE c1 = rsqset.coef[1][v][p1];
const LIBINT2_REF_REALTYPE c2 = rsqset.coef[2][v][p2];
const LIBINT2_REF_REALTYPE c012 = c0 * c1 * c2;
CartesianDerivIterator<3> diter(deriv_order);
bool last_deriv = false;
unsigned int di = 0;
do {
// convert 3-center deriv indices into 4-center deriv indices
unsigned int deriv_level[12];
auto* deriv3_level = &(*diter)[0];
std::copy(deriv3_level, deriv3_level+3, deriv_level);
std::fill(deriv_level+3, deriv_level+6, 0u);
std::copy(deriv3_level+3, deriv3_level+9, deriv_level+6);
ref_eri[di++] += c012
* eri(deriv_level, l0, m0, n0, alpha0, Aref, 0u, 0u,
0u, 0.0, Aref, l1, m1, n1, alpha1, Bref, l2, m2, n2,
alpha2, Cref, 0);
last_deriv = diter.last();
if (!last_deriv)
diter.next();
} while (!last_deriv);
}
}
}
//
// extract Libint integrals
//
std::vector<LIBINT2_REALTYPE> new_eri;
for(auto d=0; d!=nderiv; ++d)
new_eri.push_back( scale_target * inteval[0].targets[d][ijk * veclen + v] );
for (unsigned int di = 0; di < nderiv; ++di) {
const LIBINT2_REF_REALTYPE abs_error = abs(ref_eri[di] - new_eri[di]);
const LIBINT2_REF_REALTYPE relabs_error = abs(abs_error / ref_eri[di]);
if (relabs_error > RELATIVE_DEVIATION_THRESHOLD && abs_error > ABSOLUTE_DEVIATION_THRESHOLD) {
std::cout << "Elem " << ijk << " di= " << di << " v="
<< v << " : ref = " << ref_eri[di]
<< " libint = " << new_eri[di]
<< " relabs_error = " << relabs_error << endl;
success = false;
}
}
} // end of vector loop
++ijk;
END_FOR_CART
END_FOR_CART
END_FOR_CART
cout << (success ? "ok" : "failed") << endl;
} // checking computed values vs. the reference
} // end of nrepeats
if (do_timing_only) {
// record end wall time, compute total wall time spent here
gettimeofday(&tod,0);
const double end_wall_time = tod.tv_sec + 0.000001 * tod.tv_usec;
std::cout << "wall time = " << (end_wall_time - start_wall_time) << " seconds" << std::endl;
}
}
}
}
if (deriv_order == 0)
LIBINT2_PREFIXED_NAME(libint2_cleanup_3eri)(&inteval[0]);
#if INCLUDE_ERI3 >= 1
if (deriv_order == 1)
LIBINT2_PREFIXED_NAME(libint2_cleanup_3eri1)(&inteval[0]);
#endif
#if INCLUDE_ERI3 >= 2
if (deriv_order == 2)
LIBINT2_PREFIXED_NAME(libint2_cleanup_3eri2)(&inteval[0]);
#endif
free(inteval);
// record end wall time, compute total wall time spent here
gettimeofday(&tod,0);
const double end_wall_time = tod.tv_sec + 0.000001 * tod.tv_usec;
std::cout << "wall time = " << (end_wall_time - start_wall_time) << " seconds" << std::endl;
}
#endif // INCLUDE_ERI3
#ifdef INCLUDE_ERI2
void test_2eri(unsigned int deriv_order,
unsigned int lmax_max) {
if (deriv_order > INCLUDE_ERI2) return;
typedef unsigned int uint;
const uint veclen = LIBINT2_MAX_VECLEN;
#if LIBINT_CONTRACTED_INTS
const uint contrdepth = 3;
#else
const uint contrdepth = 1;
#endif
const uint contrdepth2 = contrdepth * contrdepth;
unsigned int lmax;
if (deriv_order == 0) lmax = LIBINT2_MAX_AM_2eri;
#if INCLUDE_ERI2 >= 1
if (deriv_order == 1) lmax = LIBINT2_MAX_AM_2eri1;
#endif
#if INCLUDE_ERI2 >= 2
if (deriv_order == 2) lmax = LIBINT2_MAX_AM_2eri2;
#endif
Libint_t* inteval = libint2::malloc<Libint_t>(contrdepth2);
if (deriv_order == 0)
LIBINT2_PREFIXED_NAME(libint2_init_2eri)(&inteval[0], lmax, 0);
#if INCLUDE_ERI2 >= 1
if (deriv_order == 1)
LIBINT2_PREFIXED_NAME(libint2_init_2eri1)(&inteval[0], lmax, 0);
#endif
#if INCLUDE_ERI2 >= 2
if (deriv_order == 2)
LIBINT2_PREFIXED_NAME(libint2_init_2eri2)(&inteval[0], lmax, 0);
#endif
#ifdef LIBINT2_FLOP_COUNT
LIBINT2_PREFIXED_NAME(libint2_init_flopcounter)(&inteval[0], contrdepth2);
#endif
lmax = std::min(lmax_max, lmax);
for (unsigned int l0 = 0; l0 <= lmax; ++l0) {
for (unsigned int l1 = 0; l1 <= lmax; ++l1) {
// can compute this? skip, if not
if (deriv_order == 0 && LIBINT2_PREFIXED_NAME(libint2_build_2eri)[l0][l1] == 0)
continue;
#if INCLUDE_ERI2 >= 1
if (deriv_order == 1 && LIBINT2_PREFIXED_NAME(libint2_build_2eri1)[l0][l1] == 0)
continue;
#endif
#if INCLUDE_ERI2 >= 2
if (deriv_order == 2 && LIBINT2_PREFIXED_NAME(libint2_build_2eri2)[l0][l1] == 0)
continue;
#endif
unsigned int am[2];
am[0] = l0;
am[1] = l1;
RandomShellSet<2u> rsqset(am, veclen, contrdepth);
CartesianDerivIterator<2> diter(deriv_order);
const unsigned int nderiv = diter.range_size();
const double* A = &(rsqset.R[0][0]);
const double* B = &(rsqset.R[1][0]);
LIBINT2_REF_REALTYPE Aref[3]; for(int i=0; i<3; ++i) Aref[i] = A[i];
LIBINT2_REF_REALTYPE Bref[3]; for(int i=0; i<3; ++i) Bref[i] = B[i];
prep_libint2(inteval, rsqset, 0, deriv_order);
cout << "Testing (" << am_to_symbol(am[0]) << "|" << am_to_symbol(am[1]) << ") ";
if (deriv_order > 0) {
cout << " deriv order = " << deriv_order;
}
cout << endl;
double scale_target = 1.0;
#if LIBINT_ACCUM_INTS
// if accumulating integrals, zero out first, then compute twice
inteval[0].zero_out_targets = 1;
scale_target = 0.5;
if (deriv_order == 0)
LIBINT2_PREFIXED_NAME(libint2_build_2eri)[am[0]][am[1]](&inteval[0]);
#if INCLUDE_ERI2 >= 1
if (deriv_order == 1)
LIBINT2_PREFIXED_NAME(libint2_build_2eri1)[am[0]][am[1]](&inteval[0]);
#endif
#if INCLUDE_ERI2 >= 2
if (deriv_order == 2)
LIBINT2_PREFIXED_NAME(libint2_build_2eri2)[am[0]][am[1]](&inteval[0]);
#endif
#endif
#if LIBINT_CONTRACTED_INTS
inteval[0].contrdepth = contrdepth2;
#endif
if (deriv_order == 0)
LIBINT2_PREFIXED_NAME(libint2_build_2eri)[am[0]][am[1]](&inteval[0]);
#if INCLUDE_ERI2 >= 1
if (deriv_order == 1)
LIBINT2_PREFIXED_NAME(libint2_build_2eri1)[am[0]][am[1]](&inteval[0]);
#endif
#if INCLUDE_ERI2 >= 2
if (deriv_order == 2)
LIBINT2_PREFIXED_NAME(libint2_build_2eri2)[am[0]][am[1]](&inteval[0]);
#endif
bool success = true;
int ij = 0;
int l0, m0, n0;
FOR_CART(l0, m0, n0, am[0])
int l1, m1, n1;
FOR_CART(l1, m1, n1, am[1])
for (uint v = 0; v < veclen; v++) {
std::vector<LIBINT2_REF_REALTYPE> ref_eri(nderiv, 0.0);
uint p01 = 0;
for (uint p0 = 0; p0 < contrdepth; p0++) {
for (uint p1 = 0; p1 < contrdepth; p1++, p01++) {
const LIBINT2_REF_REALTYPE alpha0 = rsqset.exp[0][v][p0];
const LIBINT2_REF_REALTYPE alpha1 = rsqset.exp[1][v][p1];
const LIBINT2_REF_REALTYPE c0 = rsqset.coef[0][v][p0];
const LIBINT2_REF_REALTYPE c1 = rsqset.coef[1][v][p1];
const LIBINT2_REF_REALTYPE c01 = c0 * c1;
CartesianDerivIterator<2> diter(deriv_order);
bool last_deriv = false;
unsigned int di = 0;
do {
// convert 2-center deriv indices into 4-center deriv indices
unsigned int deriv_level[12];
auto* deriv2_level = &(*diter)[0];
std::copy(deriv2_level, deriv2_level+3, deriv_level);
std::fill(deriv_level+3, deriv_level+6, 0u);
std::copy(deriv2_level+3, deriv2_level+6, deriv_level+6);
std::fill(deriv_level+9, deriv_level+12, 0u);
ref_eri[di++] += c01
* eri(deriv_level, l0, m0, n0, alpha0, Aref, 0u, 0u,
0u, 0.0, Aref, l1, m1, n1, alpha1, Bref, 0u, 0u,
0u, 0.0, Bref, 0);
last_deriv = diter.last();
if (!last_deriv)
diter.next();
} while (!last_deriv);
}
}
//
// extract Libint integrals
//
std::vector<LIBINT2_REALTYPE> new_eri;
for(auto d=0; d!=nderiv; ++d)
new_eri.push_back( scale_target * inteval[0].targets[d][ij * veclen + v] );
for (unsigned int di = 0; di < nderiv; ++di) {
const LIBINT2_REF_REALTYPE abs_error = abs(ref_eri[di] - new_eri[di]);
const LIBINT2_REF_REALTYPE relabs_error = abs(abs_error / ref_eri[di]);
if (relabs_error > RELATIVE_DEVIATION_THRESHOLD && abs_error > ABSOLUTE_DEVIATION_THRESHOLD) {
std::cout << "Elem " << ij << " di= " << di << " v="
<< v << " : ref = " << ref_eri[di]
<< " libint = " << new_eri[di]
<< " relabs_error = " << relabs_error << endl;
success = false;
}
}
} // end of vector loop
++ij;
END_FOR_CART
END_FOR_CART
cout << (success ? "ok" : "failed") << endl;
}
}
if (deriv_order == 0) LIBINT2_PREFIXED_NAME(libint2_cleanup_2eri)(&inteval[0]);
#if INCLUDE_ERI2 >= 1
if (deriv_order == 1) LIBINT2_PREFIXED_NAME(libint2_cleanup_2eri1)(&inteval[0]);
#endif
#if INCLUDE_ERI2 >= 2
if (deriv_order == 2) LIBINT2_PREFIXED_NAME(libint2_cleanup_2eri2)(&inteval[0]);
#endif
free(inteval);
}
#endif // INCLUDE_ERI2
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