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Sanitize unit test and increase # significant digits PC gradients #721

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Sanitize unit test and increase # significant digits PC gradients #721

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2cb74fe
Increased significant digits for point charge gradients to 12
pultar Nov 17, 2022
9fee029
Second unit test in C API is water tetramers: https://xtb-docs.readth…
pultar Nov 17, 2022
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2 changes: 1 addition & 1 deletion src/xtb/calculator.f90
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Original file line number Diff line number Diff line change
Expand Up @@ -282,7 +282,7 @@ subroutine singlepoint(self, env, mol, chk, printlevel, restart, &
if (allocated(set%pcem_grad) .and. self%pcem%n > 0) then
call open_file(ich,set%pcem_grad,'w')
do i=1,self%pcem%n
write(ich,'(3f12.8)')self%pcem%grd(1:3,i)
write(ich,'(3f16.12)')self%pcem%grd(1:3,i)
enddo
call close_file(ich)
endif
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129 changes: 62 additions & 67 deletions test/api/c_api_example.c
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Original file line number Diff line number Diff line change
Expand Up @@ -162,79 +162,50 @@ int testFirst() {
}

int testSecond() {
// second molecule
// water tetramer : https://xtb-docs.readthedocs.io/en/latest/pcem.html

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};
int const natoms = 6;
int const attyp[6] = {8, 1, 1, 8, 1, 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;
double const coord[3 * 6] = {-2.75237178376284, 2.43247309226225, -0.01392519847964,
-0.93157260886974, 2.79621404458590, -0.01863384029005,
-3.43820531288547, 3.30583608421060, 1.42134539425148,
-2.43247309226225, -2.75237178376284, 0.01392519847964,
-2.79621404458590, -0.93157260886974, 0.01863384029005,
-3.30583608421060, -3.43820531288547, -1.42134539425148};

int npc = 6;

// 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};
double pc[6] = {-0.69645733, 0.36031084, 0.33614649,
-0.69645733, 0.36031084, 0.33614649};

// 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};
double pccoord[3 * 6] = {2.75237178376284, -2.43247309226225, -0.01392519847964,
0.93157260886974, -2.79621404458590, -0.01863384029005,
3.43820531288547, -3.30583608421060, 1.42134539425148,
2.43247309226225, 2.75237178376284, 0.01392519847964,
2.79621404458590, 0.93157260886974, 0.01863384029005,
3.30583608421060, 3.43820531288547, -1.42134539425148};

int numbers[6] = {8, 1, 1, 8, 1, 1};

// 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};
double energy = 0.0;
double grad[3 * 6] = {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};

double pcgrad[3 * 6] = {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();
Expand All @@ -248,7 +219,7 @@ int testSecond() {
if (xtb_checkEnvironment(env))
goto error;

xtb_loadGFN1xTB(env, mol, calc, NULL);
xtb_loadGFN2xTB(env, mol, calc, NULL);
if (xtb_checkEnvironment(env))
goto error;

Expand All @@ -260,6 +231,14 @@ int testSecond() {
if (xtb_checkEnvironment(env))
goto error;

xtb_getEnergy(env, res, &energy);
if (xtb_checkEnvironment(env))
goto error;

xtb_getGradient(env, res, grad);
if (xtb_checkEnvironment(env))
goto error;

xtb_getPCGradient(env, res, pcgrad);
if (xtb_checkEnvironment(env))
goto error;
Expand All @@ -273,9 +252,25 @@ int testSecond() {
xtb_delete(mol);
xtb_delete(env);

if (!check(pcgrad[0], 0.00000755, 1.0e-6, "pcgrad[0] does not match"))
if (!check(energy, -10.160927754235, 1.0e-9, "Energy does not match"))
goto error;

if (!check(grad[0 + 4 * 3], -2.0326750053811E-03, 1.0e-8, "grad[1,5] does not match"))
goto error;
if (!check(grad[1 + 1 * 3], 3.3125460324302E-03, 1.0e-8, "grad[2,2] does not match"))
goto error;
if (!check(grad[0 + 3 * 3], -1.1929405354823E-03, 1.0e-8, "grad[1,4] does not match"))
goto error;
if (!check(grad[2 + 5 * 3], -1.6607683158587E-03, 1.0e-8, "grad[3,6] does not match"))
goto error;

if (!check(pcgrad[0 + 4 * 3], -0.000248319582, 1.0e-8, "pcgrad[1,5] does not match"))
goto error;
if (!check(pcgrad[1 + 1 * 3], 0.001420844475, 1.0e-8, "pcgrad[2,2] does not match"))
goto error;
if (!check(pcgrad[0 + 3 * 3], 0.003746685275, 1.0e-8, "pcgrad[1,4] does not match"))
goto error;
if (!check(pcgrad[95], 0.00001312, 1.0e-6, "pcgrad[95] does not match"))
if (!check(pcgrad[2 + 5 * 3], 0.000651613444, 1.0e-8, "pcgrad[3,6] does not match"))
goto error;

return 0;
Expand Down