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Add dedr tests for charged systems and fix the electrostatic energy #25

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merged 4 commits into from
Dec 2, 2024
Merged

Add dedr tests for charged systems and fix the electrostatic energy #25

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8f2eb5d
Add dedr tests for charged systems
marvinfriede Dec 18, 2023
337d830
Merge remote-tracking branch 'origin/main' into dedr-charged
thfroitzheim Nov 27, 2024
084ddfc
Remove Lagrange-multiplier from the electrostatic energy (fixes charg…
thfroitzheim Nov 27, 2024
39707af
Update validation
thfroitzheim Nov 27, 2024
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3 changes: 2 additions & 1 deletion src/multicharge/model.F90
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Original file line number Diff line number Diff line change
Expand Up @@ -494,7 +494,8 @@ subroutine solve(self, mol, cn, dcndr, dcndL, energy, gradient, sigma, qvec, dqd
end if

if (present(energy)) then
call symv(amat, vrhs, xvec, alpha=0.5_wp, beta=-1.0_wp, uplo='l')
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call symv(amat(:, :mol%nat), vrhs(:mol%nat), xvec(:mol%nat), &
& alpha=0.5_wp, beta=-1.0_wp, uplo='l')
energy(:) = energy(:) + vrhs(:mol%nat) * xvec(:mol%nat)
end if

Expand Down
98 changes: 84 additions & 14 deletions test/unit/test_model.f90
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Original file line number Diff line number Diff line change
Expand Up @@ -16,7 +16,7 @@
module test_model
use mctc_env, only : wp
use mctc_env_testing, only : new_unittest, unittest_type, error_type, check, test_failed
use mctc_io_structure, only : structure_type
use mctc_io_structure, only : structure_type, new
use mstore, only : get_structure
use multicharge_data, only : get_covalent_rad
use multicharge_model
Expand Down Expand Up @@ -55,7 +55,10 @@ subroutine collect_model(testsuite)
& new_unittest("dqdr-mb09", test_dqdr_mb09), &
& new_unittest("dqdr-mb10", test_dqdr_mb10), &
& new_unittest("dqdL-mb11", test_dqdL_mb11), &
& new_unittest("dqdL-mb12", test_dqdL_mb12) &
& new_unittest("dqdL-mb12", test_dqdL_mb12), &
& new_unittest("gradient-h2plus", test_g_h2plus), &
& new_unittest("gradient-znooh", test_g_znooh), &
& new_unittest("dqdr-znooh", test_dqdr_znooh) &
& ]

end subroutine collect_model
Expand Down Expand Up @@ -464,12 +467,12 @@ subroutine test_e_mb03(error)

type(structure_type) :: mol
real(wp), parameter :: ref(16) = [&
&-1.13826350631987E-1_wp,-5.62509056571450E-1_wp, 2.40314584307323E-2_wp, &
& 2.34612384482528E-1_wp, 3.24513111881020E-1_wp, 4.02366323905675E-2_wp, &
&-2.17529318207133E-1_wp, 2.75364844977006E-2_wp, 4.02137369467059E-2_wp, &
& 5.04840322940993E-2_wp,-3.53634572772168E-1_wp,-1.87985748794416E-1_wp, &
&-2.52739835528964E-1_wp, 1.24520645208966E-1_wp, 2.69468093358888E-1_wp, &
& 2.15919407508634E-2_wp]
&-2.18698345033562E-1_wp,-1.04793885931268E+0_wp, 4.78963353574572E-2_wp, &
& 5.76566377591676E-1_wp, 7.37187470977927E-1_wp, 8.06020047053305E-2_wp, &
&-4.19837955782898E-1_wp, 5.49627510550566E-2_wp, 8.01486728591565E-2_wp, &
& 1.00618944521776E-1_wp,-6.61715169034150E-1_wp,-3.60531647289563E-1_wp, &
&-4.87729666337974E-1_wp, 2.48257554279938E-1_wp, 6.96027176590956E-1_wp, &
& 4.31679925875087E-2_wp]

call get_structure(mol, "MB16-43", "03")
call gen_test(error, mol, eref=ref)
Expand All @@ -484,12 +487,12 @@ subroutine test_e_mb04(error)

type(structure_type) :: mol
real(wp), parameter :: ref(16) = [&
& 5.48650497749607E-2_wp,-2.25780913208624E-1_wp, 4.35281631902307E-2_wp, &
&-1.57205780814366E-1_wp, 4.09837366864403E-3_wp, 6.31282692438352E-2_wp, &
& 7.48306233723622E-2_wp, 5.87730150647742E-2_wp, 6.10308494414398E-2_wp, &
& 8.63933930367129E-2_wp,-9.99483536957020E-2_wp, 2.02497843626054E-1_wp, &
& 3.47529062386466E-2_wp,-2.37058804560779E-1_wp, 6.74225102943070E-2_wp, &
&-1.36552339896561E-1_wp]
& 1.13974214746111E-1_wp,-4.41735365367827E-1_wp, 8.99036489938394E-2_wp, &
&-2.97539904703271E-1_wp, 8.05174117097006E-3_wp, 1.31105783760276E-1_wp, &
& 1.54594451996644E-1_wp, 1.19929653841255E-1_wp, 1.26056586309101E-1_wp, &
& 1.78439005754586E-1_wp,-1.98703462666082E-1_wp, 4.19630120027785E-1_wp, &
& 7.05569220334930E-2_wp,-4.50925107441869E-1_wp, 1.39289602382354E-1_wp, &
&-2.67853086061429E-1_wp]

call get_structure(mol, "MB16-43", "04")
call gen_test(error, mol, eref=ref)
Expand Down Expand Up @@ -601,4 +604,71 @@ subroutine test_dqdL_mb12(error)
end subroutine test_dqdL_mb12


subroutine test_g_h2plus(error)

!> Error handling
type(error_type), allocatable, intent(out) :: error

type(structure_type) :: mol

integer, parameter :: nat = 2
real(wp), parameter :: charge = 1.0_wp
integer, parameter :: num(nat) = [1, 1]
real(wp), parameter :: xyz(3, nat) = reshape([ &
& +0.00000000000000_wp, +0.00000000000000_wp, +0.00000000000000_wp, &
& +1.00000000000000_wp, +0.00000000000000_wp, +0.00000000000000_wp],&
& [3, nat])

call new(mol, num, xyz, charge)
call test_numgrad(error, mol)

end subroutine test_g_h2plus


subroutine test_g_znooh(error)

!> Error handling
type(error_type), allocatable, intent(out) :: error

type(structure_type) :: mol

integer, parameter :: nat = 4
real(wp), parameter :: charge = -1.0_wp
integer, parameter :: num(nat) = [30, 8, 8, 1]
real(wp), parameter :: xyz(3, nat) = reshape([ &
& -0.30631629283878_wp, -1.11507514203552_wp, +0.00000000000000_wp, &
& -0.06543072660074_wp, -4.32862093666082_wp, +0.00000000000000_wp, &
& -0.64012239724097_wp, +2.34966763895920_wp, +0.00000000000000_wp, &
& +1.01186941668051_wp, +3.09402843973713_wp, +0.00000000000000_wp],&
& [3, nat])

call new(mol, num, xyz, charge)
call test_numgrad(error, mol)

end subroutine test_g_znooh


subroutine test_dqdr_znooh(error)

!> Error handling
type(error_type), allocatable, intent(out) :: error

type(structure_type) :: mol

integer, parameter :: nat = 4
real(wp), parameter :: charge = -1.0_wp
integer, parameter :: num(nat) = [30, 8, 8, 1]
real(wp), parameter :: xyz(3, nat) = reshape([ &
& -0.30631629283878_wp, -1.11507514203552_wp, +0.00000000000000_wp, &
& -0.06543072660074_wp, -4.32862093666082_wp, +0.00000000000000_wp, &
& -0.64012239724097_wp, +2.34966763895920_wp, +0.00000000000000_wp, &
& +1.01186941668051_wp, +3.09402843973713_wp, +0.00000000000000_wp],&
& [3, nat])

call new(mol, num, xyz, charge)
call test_numdqdr(error, mol)

end subroutine test_dqdr_znooh


end module test_model
17 changes: 8 additions & 9 deletions test/unit/test_pbc.f90
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Original file line number Diff line number Diff line change
Expand Up @@ -419,15 +419,14 @@ subroutine test_e_formamide(error)

type(structure_type) :: mol
real(wp), parameter :: ref(24) = [&
& 1.89757620852359E-1_wp, 1.89760760029133E-1_wp, 1.89737950594800E-1_wp, &
& 1.89748797090202E-1_wp, 2.03099343220260E-1_wp, 2.03086622963944E-1_wp, &
& 2.03077163423409E-1_wp, 2.03088145719017E-1_wp, 8.99074841863554E-2_wp, &
& 8.99082451986937E-2_wp, 8.99093436347654E-2_wp, 8.99109153737500E-2_wp, &
& 1.64940329265701E-1_wp, 1.64930611448213E-1_wp, 1.64944104143581E-1_wp, &
& 1.64952535219774E-1_wp,-4.28537080109528E-1_wp,-4.28526505049323E-1_wp, &
&-4.28489488988212E-1_wp,-4.28513466458521E-1_wp,-3.29599028782344E-1_wp, &
&-3.29588887030536E-1_wp,-3.29602200135643E-1_wp,-3.29600393007701E-1_wp]

& 4.01878116759118E-1_wp, 4.01884779867146E-1_wp, 4.01836430415694E-1_wp, &
& 4.01859412981015E-1_wp, 4.30132679242368E-1_wp, 4.30105708698129E-1_wp, &
& 4.30085668404029E-1_wp, 4.30108945050621E-1_wp, 1.90400193163051E-1_wp, &
& 1.90401822781550E-1_wp, 1.90404130981992E-1_wp, 1.90407447306916E-1_wp, &
& 3.33868335196572E-1_wp, 3.33848682655264E-1_wp, 3.33875977331594E-1_wp, &
& 3.33893030511429E-1_wp,-8.35635584733599E-1_wp,-8.35614926719694E-1_wp, &
&-8.35542684637248E-1_wp,-8.35589488474056E-1_wp,-6.31079122091240E-1_wp, &
&-6.31059677948463E-1_wp,-6.31085206912995E-1_wp,-6.31081747027041E-1_wp]

call get_structure(mol, "X23", "formamide")
call gen_test(error, mol, eref=ref)
Expand Down
22 changes: 11 additions & 11 deletions test/validation/01_h3+/multicharge_ref.json
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Original file line number Diff line number Diff line change
@@ -1,21 +1,21 @@
{
"version": "0.2.0",
"energy": 5.9509615561036766E-01,
"version": "0.3.0",
"energy": 1.5766947458356364E+00,
"gradient": [
-3.8496744880950964E-03,
6.6678318059824465E-03,
-3.8496744880951068E-03,
6.6678318059824847E-03,
0.0000000000000000E+00,
-3.8496744880951173E-03,
-6.6678318059824535E-03,
-3.8496744880951311E-03,
-6.6678318059824916E-03,
0.0000000000000000E+00,
7.6993489761902068E-03,
1.2143064331837650E-17,
7.6993489761902484E-03,
8.6736173798840355E-18,
0.0000000000000000E+00
],
"charges": [
3.3333333333333348E-01,
3.3333333333333304E-01,
3.3333333333333337E-01
3.3333333333333326E-01,
3.3333333333333282E-01,
3.3333333333333326E-01
],
"coordination numbers": [
9.0462899697901555E-01,
Expand Down
72 changes: 36 additions & 36 deletions test/validation/03_etlicl-/multicharge_ref.json
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Original file line number Diff line number Diff line change
@@ -1,43 +1,43 @@
{
"version": "0.2.0",
"energy": -8.1229405654410192E-01,
"version": "0.3.0",
"energy": -1.2655150253649601E+00,
"gradient": [
1.4232201382417559E-05,
-1.0290897995788412E-02,
-4.8111471404044259E-19,
8.8181192331940640E-03,
1.6040868979181680E-02,
-2.1684043449710089E-19,
-1.1262761030204154E-03,
-7.9344514548550888E-04,
-6.7762635780344027E-21,
7.6009524154963947E-04,
-7.1958985135979090E-04,
1.1312329300021994E-03,
7.6009524154963903E-04,
-7.1958985135979036E-04,
-1.1312329300021988E-03,
-7.6669966088608894E-04,
6.8324957888392694E-04,
1.1831223238083551E-03,
-7.6669966088608894E-04,
6.8324957888392704E-04,
-1.1831223238083551E-03,
2.6974466454641639E-03,
1.2199223431970472E-05,
5.4210108624275222E-20,
-1.0390313138347335E-02,
-4.8960445163879988E-03,
-1.3552527156068805E-20
1.4232201382419511E-05,
-1.0290897995788414E-02,
-7.9621097041904232E-19,
8.8181192331940623E-03,
1.6040868979181687E-02,
-2.4227803486599938E-19,
-1.1262761030204163E-03,
-7.9344514548550953E-04,
-1.1858461261560205E-20,
7.6009524154963893E-04,
-7.1958985135979015E-04,
1.1312329300021985E-03,
7.6009524154963806E-04,
-7.1958985135978950E-04,
-1.1312329300021975E-03,
-7.6669966088608774E-04,
6.8324957888392509E-04,
1.1831223238083525E-03,
-7.6669966088608774E-04,
6.8324957888392498E-04,
-1.1831223238083525E-03,
2.6974466454641613E-03,
1.2199223431968954E-05,
9.4817310917030215E-20,
-1.0390313138347332E-02,
-4.8960445163879953E-03,
-2.3716922523120409E-20
],
"charges": [
-3.7490477825182533E-01,
-4.9002846040519082E-01,
-1.3110484383964643E-02,
-1.7219399835397248E-02,
-1.7219399835397234E-02,
-1.2981335776944464E-02,
-1.2981335776944464E-02,
-3.7490477825182544E-01,
-4.9002846040519094E-01,
-1.3110484383964657E-02,
-1.7219399835397220E-02,
-1.7219399835397199E-02,
-1.2981335776944408E-02,
-1.2981335776944408E-02,
5.5301996167376810E-01,
-6.1457476740810379E-01
],
Expand Down