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#include <math.h>
#include <stdbool.h>
#include <stddef.h>
#include <stdlib.h>
#include <stdio.h>
#include "xtb.h"
#define check(x, ...) \
_Generic((x), int : check_int, double : check_double)(x, __VA_ARGS__)
static inline bool check_int(int actual, int expected, const char *msg) {
if (expected == actual) {
return true;
}
fprintf(stderr, "FAIL: %s: expected %d, got %d\n", msg, expected, actual);
return false;
}
static inline bool check_double(double actual, double expected, double tol,
const char *msg) {
if (fabs(expected - actual) < tol) {
return true;
}
fprintf(stderr, "FAIL: %s: expected %g, got %g\n", msg, expected, actual);
return false;
}
int testFirst() {
// first molecule
double* q;
char* buffer;
double* wbo;
int buffersize = 512;
int tester = 0;
int const natoms = 7;
int const natsq = 49;
int const attyp[7] = {6, 6, 6, 1, 1, 1, 1};
double const coord[3 * 7] = {
+0.00000000000000, +0.00000000000000, -1.79755622305860,
+0.00000000000000, +0.00000000000000, +0.95338756106749,
+0.00000000000000, +0.00000000000000, +3.22281255790261,
-0.96412815539807, -1.66991895015711, -2.53624948351102,
-0.96412815539807, +1.66991895015711, -2.53624948351102,
+1.92825631079613, +0.00000000000000, -2.53624948351102,
+0.00000000000000, +0.00000000000000, +5.23010455462158};
xtb_TEnvironment env = NULL;
xtb_TMolecule mol = NULL;
xtb_TCalculator calc = NULL;
xtb_TResults res = NULL;
double energy;
double dipole[3];
q = (double*) malloc(natoms * sizeof(double));
wbo = (double*) malloc(natsq * sizeof(double));
buffer = (char*) malloc(buffersize *sizeof(char));
char solvent[] = "h2o";
if (!check(XTB_API_VERSION, xtb_getAPIVersion(), "API version does not match"))
goto error;
env = xtb_newEnvironment();
calc = xtb_newCalculator();
res = xtb_newResults();
mol = xtb_newMolecule(env, &natoms, attyp, coord, NULL, NULL, NULL, NULL);
if (xtb_checkEnvironment(env))
goto error;
xtb_getEnergy(env, res, &energy);
if (xtb_checkEnvironment(env)) {
xtb_getError(env, buffer, &buffersize);
printf("Error message is:\n%s\n", buffer);
}
xtb_setVerbosity(env, XTB_VERBOSITY_FULL);
if (xtb_checkEnvironment(env))
goto error;
xtb_loadGFN2xTB(env, mol, calc, NULL);
xtb_setAccuracy(env, calc, 1.0);
xtb_setElectronicTemp(env, calc, 300.0);
xtb_setMaxIter(env, calc, 30);
if (xtb_checkEnvironment(env))
goto error;
xtb_singlepoint(env, mol, calc, res);
if (xtb_checkEnvironment(env))
goto error;
xtb_getEnergy(env, res, &energy);
xtb_getCharges(env, res, q);
xtb_getDipole(env, res, dipole);
xtb_getBondOrders(env, res, wbo);
if (xtb_checkEnvironment(env))
goto error;
if (!check(energy, -8.3824793849585, 1.0e-9, "Energy does not match"))
goto error;
if (!check(q[5], 0.05184019996829, 1.0e-5, "Charge does not match"))
goto error;
if (!check(dipole[2], -0.298279305689518, 1.0e-6, "Dipole does not match"))
goto error;
if (!check(wbo[9], 2.89823984265213, 1.0e-8, "Bond order does not match"))
goto error;
xtb_setSolvent(env, calc, solvent, NULL, NULL, NULL);
if (xtb_checkEnvironment(env))
goto error;
xtb_singlepoint(env, mol, calc, res);
if (xtb_checkEnvironment(env))
goto error;
xtb_getEnergy(env, res, &energy);
xtb_getCharges(env, res, q);
xtb_getDipole(env, res, dipole);
xtb_getBondOrders(env, res, wbo);
if (xtb_checkEnvironment(env))
goto error;
if (!check(energy, -8.38393864716134, 1.0e-9, "Energy does not match"))
goto error;
if (!check(q[5], 0.06090868805034, 1.0e-8, "Charge does not match"))
goto error;
if (!check(dipole[2], -0.35455233974705, 1.0e-6, "Dipole does not match"))
goto error;
if (!check(wbo[9], +2.89453979224265, 1.0e-8, "Bond order does not match"))
goto error;
xtb_delete(res);
xtb_delete(calc);
xtb_delete(mol);
xtb_delete(env);
free(q);
free(wbo);
free(buffer);
tester = !res;
if (!check(tester, 1, "Results not deleted"))
goto error;
tester = !calc;
if (!check(tester, 1, "Calculator not deleted"))
goto error;
tester = !mol;
if (!check(tester, 1, "Molecule not deleted"))
goto error;
tester = !env;
if (!check(tester, 1, "Environment not deleted"))
goto error;
return 0;
error:
xtb_showEnvironment(env, NULL);
xtb_delete(res);
xtb_delete(calc);
xtb_delete(mol);
xtb_delete(env);
return 1;
}
int testSecond() {
// second molecule
int const natoms = 31;
int const attyp[31] = {1, 6, 1, 1, 6, 1, 6, 1, 1, 1, 6, 1, 6, 1, 1, 6,
1, 1, 6, 1, 6, 1, 1, 1, 6, 1, 1, 6, 1, 8, 1};
double const charge = 0.0;
int const uhf = 0;
double const coord[3 * 31] = {
-0.442947496, 11.001947210, 23.53843018, -2.236268461, 11.818985980,
22.93889444, -1.841717705, 13.792091510, 22.49830981, -2.896722482,
10.768954200, 21.29444454, -4.133665133, 11.695821690, 25.11713090,
-4.513283393, 9.713842463, 25.52960654, -6.643232696, 12.675979330,
24.06753249, -6.497152995, 14.672778630, 23.58352390, -8.148942688,
12.705927690, 25.47277389, -7.353363183, 11.592564650, 22.46591770,
-3.249632431, 12.876986410, 27.66935330, -4.846956553, 12.734322190,
28.99201199, -2.467110848, 15.660343880, 27.33890614, -4.009123687,
16.787220770, 26.56744596, -0.818133300, 15.913359350, 26.13075930,
-1.719833938, 16.708905520, 29.92782456, -1.175383185, 18.674510890,
29.63963875, -3.270175176, 16.843998070, 31.30603239, 0.393734165,
15.240980550, 31.24575662, 2.098110773, 15.276181590, 30.05626854,
1.103721260, 16.300985820, 33.84032285, -0.510552700, 16.227748650,
35.11752635, 1.786206150, 18.232492740, 33.62584759, 2.541275947,
15.177545230, 34.79620160, -0.431661103, 12.490133300, 31.57724434,
1.201728308, 11.377478740, 32.22095010, -1.982252711, 12.263731930,
32.94292201, -1.094745099, 11.448025710, 28.96323675, 0.563579412,
11.458509150, 27.70991388, -1.947354387, 8.933606299, 29.46637609,
-0.489290309, 7.918137207, 29.92393411};
int npc = 32;
// external point charges
double pc[32] = {0.431000, -0.664000, 0.173000, 0.020000, 0.020000, 0.020000,
0.431000, -0.664000, 0.173000, 0.020000, 0.020000, 0.020000,
0.431000, -0.664000, 0.173000, 0.020000, 0.020000, 0.020000,
0.431000, -0.664000, 0.173000, 0.020000, 0.020000, 0.020000,
0.431000, -0.664000, 0.173000, 0.020000, 0.020000, 0.020000,
0.431000, -0.664000};
// coordinates of point charges
double pccoord[3 * 32] = {
-1.696669514, 28.11745897, 55.50995136, -0.967547429, 28.88443423,
54.00850230, -0.950868672, 31.58534217, 53.92332839, 0.439341438,
32.17158366, 52.52085582, -0.346867500, 32.42710162, 55.70375073,
-2.886638164, 32.14280874, 53.49308978, 26.383000520, 21.74765157,
24.17099786, 27.036716710, 22.30632379, 22.54790876, 26.261114830,
20.54528062, 20.65041197, 27.011658890, 18.66770536, 21.04304684,
24.203790340, 20.57032899, 20.55244459, 26.920273440, 21.10742805,
18.78164663, 25.713072340, 18.66022959, 28.70604561, 26.111998120,
18.26958272, 26.95615185, 27.664033370, 16.09612865, 26.54280365,
29.614523860, 16.44665278, 27.10468085, 26.659753370, 14.55538454,
27.47032282, 27.860595530, 15.78003352, 24.51695451, 12.692343200,
-11.99272547, 35.30000333, 11.005978380, -11.84086488, 36.01217832,
9.538990432, -10.94052003, 33.92895508, 10.179104340, -11.53047861,
32.06199633, 9.248569167, -8.901943552, 33.87774529, 7.688508235,
-11.83241211, 34.08195518, -11.936904730, 22.39399025, 52.97048306,
-10.467911780, 21.31627534, 53.20385904, -8.951231490, 21.02794412,
50.98626089, -8.320084347, 22.92510643, 50.49100234, -10.224293460,
20.31250935, 49.53331363, -7.443136243, 19.66216255, 51.30727310,
15.373924870, 30.20492464, 53.87317117, 15.097532960, 31.53390939,
52.63558511};
int numbers[32] = {7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7,
7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7};
// results will live in here
double pcgrad[3 * 32] = {
0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0,
0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0,
0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0,
0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0,
0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0,
0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0,
0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0};
xtb_TEnvironment env = xtb_newEnvironment();
xtb_TCalculator calc = xtb_newCalculator();
xtb_TResults res = xtb_newResults();
xtb_TMolecule mol =
xtb_newMolecule(env, &natoms, attyp, coord, &charge, &uhf, NULL, NULL);
if (xtb_checkEnvironment(env))
goto error;
xtb_setVerbosity(env, XTB_VERBOSITY_FULL);
if (xtb_checkEnvironment(env))
goto error;
xtb_loadGFN1xTB(env, mol, calc, NULL);
if (xtb_checkEnvironment(env))
goto error;
xtb_setExternalCharges(env, calc, &npc, numbers, pc, pccoord);
if (xtb_checkEnvironment(env))
goto error;
xtb_singlepoint(env, mol, calc, res);
if (xtb_checkEnvironment(env))
goto error;
xtb_getPCGradient(env, res, pcgrad);
if (xtb_checkEnvironment(env))
goto error;
xtb_releaseExternalCharges(env, calc);
if (xtb_checkEnvironment(env))
goto error;
xtb_delete(res);
xtb_delete(calc);
xtb_delete(mol);
xtb_delete(env);
if (!check(pcgrad[0], 0.00000755, 1.0e-6, "pcgrad[0] does not match"))
goto error;
if (!check(pcgrad[95], 0.00001312, 1.0e-6, "pcgrad[95] does not match"))
goto error;
return 0;
error:
xtb_showEnvironment(env, NULL);
xtb_delete(res);
xtb_delete(calc);
xtb_delete(mol);
xtb_delete(env);
return 1;
}
int main(int argc, char **argv) {
int stat = 0;
stat += testFirst();
stat += testSecond();
return stat > 0 ? EXIT_FAILURE : EXIT_SUCCESS;
}
|
