TREX/qmckl
1
0
Fork 0
mirror of https://github.com/TREX-CoE/qmckl.git synced 2024-12-22 20:36:01 +01:00
Code Issues Projects Releases Wiki Activity

Fix normalization in AOs

Browse Source
This commit is contained in:
Anthony Scemama 2021-09-23 10:47:08 +02:00
parent 3f0b8414ec
commit d3188937f7
1 changed files with 14 additions and 14 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

28
org/qmckl_ao.org
View File

@ -3617,14 +3617,14 @@ nucl_1 = np.array( [ -2.302574592081335e+00, -3.542027060505035e-01, -5.33412
#double prim_vgl[prim_num][5][walk_num][elec_num];
x = elec_26_w1 ; y = nucl_1
a = [( 403.830000, 0.001473 * 5.9876577632594533e+04),
( 121.170000, 0.012672 * 7.2836806319891484e+03),
( 46.345000, 0.058045 * 1.3549226646722386e+03),
( 19.721000, 0.170510 * 3.0376315094739988e+02),
( 8.862400, 0.318596 * 7.4924579607137730e+01),
( 3.996200, 0.384502 * 1.8590543353806009e+01),
( 1.763600, 0.273774 * 4.4423176930919421e+00),
( 0.706190, 0.074397 * 8.9541051939952665e-01)]
a = [( 403.830000, 0.001473 * 5.9876577632594533e+04, 1.0),
( 121.170000, 0.012672 * 7.2836806319891484e+03, 1.7320508075688774e+00),
( 46.345000, 0.058045 * 1.3549226646722386e+03, 1.7320508075688774e+00),
( 19.721000, 0.170510 * 3.0376315094739988e+02, 1.0),
( 8.862400, 0.318596 * 7.4924579607137730e+01, 1.7320508075688774e+00),
( 3.996200, 0.384502 * 1.8590543353806009e+01, 1.0),
( 1.763600, 0.273774 * 4.4423176930919421e+00, 1.0),
( 0.706190, 0.074397 * 8.9541051939952665e-01, 1.7320508075688774e+00)]
print ( "[0][0][26][219] : %25.15e"%(f(a,x,y) * (x[0] - y[0])**2) )
print ( "[1][0][26][219] : %25.15e"%(df(a,x,y,1)* (x[0] - y[0]) * (x[1] - y[1]) + 2.*f(a,x,y) * (x[0] - y[0])) )
@ -3709,14 +3709,14 @@ printf("\n");
assert( fabs(ao_vgl[0][0][26][219] - ( 1.020298798341620e-08)) < 1.e-14 );
assert( fabs(ao_vgl[1][0][26][219] - ( -4.928035238010602e-08)) < 1.e-14 );
assert( fabs(ao_vgl[0][0][26][220] - ( 8.756345547784206e-09)) < 1.e-14 );
assert( fabs(ao_vgl[1][0][26][220] - ( -4.460158690983819e-08)) < 1.e-14 );
assert( fabs(ao_vgl[0][0][26][221] - ( -2.705677490544664e-09)) < 1.e-14 );
assert( fabs(ao_vgl[1][0][26][221] - ( 1.378172082017231e-08)) < 1.e-14 );
assert( fabs(ao_vgl[0][0][26][220] - ( 1.516643537739178e-08)) < 1.e-14 );
assert( fabs(ao_vgl[1][0][26][220] - ( -7.725221462603871e-08)) < 1.e-14 );
assert( fabs(ao_vgl[0][0][26][221] - ( -4.686370882518819e-09)) < 1.e-14 );
assert( fabs(ao_vgl[1][0][26][221] - ( 2.387064067626827e-08)) < 1.e-14 );
assert( fabs(ao_vgl[0][0][26][222] - ( 7.514816980753531e-09)) < 1.e-14 );
assert( fabs(ao_vgl[1][0][26][222] - ( -4.025889138635182e-08)) < 1.e-14 );
assert( fabs(ao_vgl[0][0][26][223] - ( -2.322049882502961e-09)) < 1.e-14 );
assert( fabs(ao_vgl[1][0][26][223] - ( 1.243984441042288e-08)) < 1.e-14 );
assert( fabs(ao_vgl[0][0][26][223] - ( -4.021908374204471e-09)) < 1.e-14 );
assert( fabs(ao_vgl[1][0][26][223] - ( 2.154644255710413e-08)) < 1.e-14 );
assert( fabs(ao_vgl[0][0][26][224] - ( 7.175045873560788e-10)) < 1.e-14 );
assert( fabs(ao_vgl[1][0][26][224] - ( -3.843864637762753e-09)) < 1.e-14 );
}