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GabrielgerezGabrielgerez
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add test for linearized pb
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13 files changed

+973
-588
lines changed

13 files changed

+973
-588
lines changed

‎tests/CMakeLists.txt

+2-1
Original file line numberDiff line numberDiff line change
@@ -29,5 +29,6 @@ add_subdirectory(hf_grad_lda)
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add_subdirectory(cube_parser)
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add_subdirectory(h2_scf_cube)
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add_subdirectory(li_solv)
32-
add_subdirectory(h_m_solv_pb)
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add_subdirectory(h_pb)
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add_subdirectory(h_lpb)
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add_subdirectory(he_zora_scf_lda)

‎tests/h_lpb/CMakeLists.txt

+10
Original file line numberDiff line numberDiff line change
@@ -0,0 +1,10 @@
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if(ENABLE_MPI)
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set(_h_lpb_launcher "${MPIEXEC} ${MPIEXEC_NUMPROC_FLAG} 1")
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endif()
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add_integration_test(
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NAME "H_linear_poisson_boltzmann"
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LABELS "mrchem;h_lpb;linear_poisson_boltzmann;scf;energy"
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COST 100
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LAUNCH_AGENT ${_h_lpb_launcher}
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)

‎tests/h_lpb/h.inp

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@@ -0,0 +1,40 @@
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{
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"world_prec": 1.0e-3,
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"world_size": 5,
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"MPI": {
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"numerically_exact": true
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},
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"Molecule": {
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"charge": -1,
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"coords": "H 0.0 0.0 0.0"
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},
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"WaveFunction": {
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"method": "pbe0",
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"environment": "pcm_lpb"
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},
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"PCM": {
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"SCRF": {
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"kain": 5,
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"max_iter": 100,
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"dynamic_thrs": false,
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"optimizer": "potential"
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},
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"Cavity": {
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"spheres": "0 2.645616384 1.0 0.0 0.2"
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},
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"Permittivity": {
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"epsilon_in": 1.0,
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"epsilon_out": 78.4,
28+
"formulation": "exponential"
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},
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"D_H_screening": {
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"kappa_out": 0.08703573174337145,
32+
"ion_radius": 0.0,
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"ion_width": 0.2
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}
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},
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"SCF": {
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"run": false,
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"guess_type": "sad_dz"
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}
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}

‎tests/h_lpb/reference/h.json

+269
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@@ -0,0 +1,269 @@
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{
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"input": {
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"constants": {
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"angstrom2bohrs": 1.8897261246257702,
5+
"dipmom_au2debye": 2.5417464739297717,
6+
"electron_g_factor": -2.00231930436256,
7+
"fine_structure_constant": 0.0072973525693,
8+
"hartree2ev": 27.211386245988,
9+
"hartree2kcalmol": 627.5094740630558,
10+
"hartree2kjmol": 2625.4996394798254,
11+
"hartree2simagnetizability": 78.9451185,
12+
"hartree2wavenumbers": 219474.6313632,
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"light_speed": 137.035999084
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},
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"molecule": {
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"cavity": {
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"spheres": [
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{
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"alpha": 1.0,
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"beta": 0.0,
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"center": [
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0.0,
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0.0,
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0.0
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],
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"radius": 2.645616384,
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"sigma": 0.2
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}
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]
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},
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"charge": -1,
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"coords": [
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{
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"atom": "h",
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"xyz": [
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0.0,
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0.0,
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0.0
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]
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}
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],
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"multiplicity": 1
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},
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"mpi": {
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"bank_size": -1,
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"numerically_exact": true,
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"shared_memory_size": 10000
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},
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"mra": {
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"basis_order": 5,
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"basis_type": "interpolating",
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"boxes": [
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2,
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2,
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2
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],
57+
"corner": [
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-1,
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-1,
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-1
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],
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"max_scale": 20,
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"min_scale": -4
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},
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"printer": {
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"file_name": "h",
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"print_constants": false,
68+
"print_level": 0,
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"print_mpi": false,
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"print_prec": 6,
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"print_width": 75
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},
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"rsp_calculations": {},
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"scf_calculation": {
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"fock_operator": {
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"coulomb_operator": {
77+
"poisson_prec": 0.001,
78+
"shared_memory": false
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},
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"exchange_operator": {
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"exchange_prec": -1.0,
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"poisson_prec": 0.001
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},
84+
"kinetic_operator": {
85+
"derivative": "abgv_55"
86+
},
87+
"nuclear_operator": {
88+
"proj_prec": 0.001,
89+
"shared_memory": false,
90+
"smooth_prec": 0.001
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},
92+
"reaction_operator": {
93+
"Poisson_Boltzmann": {
94+
"formulation": "variable",
95+
"ion_radius": 0.0,
96+
"ion_width": 0.2,
97+
"kappa_out": 0.08703573174337145,
98+
"solver_type": "linearized"
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},
100+
"density_type": "total",
101+
"dynamic_thrs": false,
102+
"epsilon_in": 1.0,
103+
"epsilon_out": 78.4,
104+
"formulation": "exponential",
105+
"kain": 5,
106+
"max_iter": 100,
107+
"optimizer": "potential",
108+
"poisson_prec": 0.001
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},
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"xc_operator": {
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"shared_memory": false,
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"xc_functional": {
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"cutoff": 0.0,
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"functionals": [
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{
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"coef": 1.0,
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"name": "pbe0"
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}
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],
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"spin": false
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}
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}
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},
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"initial_guess": {
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"environment": "None",
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"external_field": "None",
127+
"file_CUBE_a": "cube_vectors/CUBE_a_vector.json",
128+
"file_CUBE_b": "cube_vectors/CUBE_b_vector.json",
129+
"file_CUBE_p": "cube_vectors/CUBE_p_vector.json",
130+
"file_basis": "initial_guess/mrchem.bas",
131+
"file_chk": "checkpoint/phi_scf",
132+
"file_gto_a": "initial_guess/mrchem.moa",
133+
"file_gto_b": "initial_guess/mrchem.mob",
134+
"file_gto_p": "initial_guess/mrchem.mop",
135+
"file_phi_a": "initial_guess/phi_a_scf",
136+
"file_phi_b": "initial_guess/phi_b_scf",
137+
"file_phi_p": "initial_guess/phi_p_scf",
138+
"localize": false,
139+
"method": "DFT (PBE0)",
140+
"prec": 0.001,
141+
"relativity": "None",
142+
"restricted": true,
143+
"screen": 12.0,
144+
"type": "sad",
145+
"zeta": 2
146+
},
147+
"properties": {
148+
"dipole_moment": {
149+
"dip-1": {
150+
"operator": "h_e_dip",
151+
"precision": 0.001,
152+
"r_O": [
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0.0,
154+
0.0,
155+
0.0
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]
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}
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}
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}
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},
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"schema_name": "mrchem_input",
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"schema_version": 1
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},
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"output": {
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"properties": {
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"center_of_mass": [
167+
0.0,
168+
0.0,
169+
0.0
170+
],
171+
"charge": -1,
172+
"dipole_moment": {
173+
"dip-1": {
174+
"magnitude": 2.3498787074677478e-14,
175+
"r_O": [
176+
0.0,
177+
0.0,
178+
0.0
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],
180+
"vector": [
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0.0,
182+
0.0,
183+
0.0
184+
],
185+
"vector_el": [
186+
0.0,
187+
0.0,
188+
0.0
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],
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"vector_nuc": [
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0.0,
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0.0,
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0.0
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]
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}
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},
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"geometry": [
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{
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"symbol": "H",
200+
"xyz": [
201+
0.0,
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0.0,
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0.0
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]
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}
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],
207+
"multiplicity": 1,
208+
"orbital_energies": {
209+
"energy": [
210+
-0.135848916329942
211+
],
212+
"occupation": [
213+
2.0
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],
215+
"spin": [
216+
"p"
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],
218+
"sum_occupied": -0.271697832659884
219+
},
220+
"scf_energy": {
221+
"E_ee": 1.1624625387710454,
222+
"E_eext": 0.0,
223+
"E_el": -0.7997396466018049,
224+
"E_en": -1.9022728636357973,
225+
"E_kin": 0.910176260929555,
226+
"E_next": 0.0,
227+
"E_nn": 0.0,
228+
"E_nuc": 0.18350091818136058,
229+
"E_tot": -0.6162387284204442,
230+
"E_x": -0.14530552826383158,
231+
"E_xc": -0.47070320755006956,
232+
"Er_el": -0.3540968468527068,
233+
"Er_nuc": 0.18350091818136058,
234+
"Er_tot": -0.1705959286713455
235+
}
236+
},
237+
"provenance": {
238+
"creator": "MRChem",
239+
"mpi_processes": 1,
240+
"nthreads": 12,
241+
"routine": "mrchem.x",
242+
"total_cores": 12,
243+
"version": "1.2.0-alpha"
244+
},
245+
"rsp_calculations": null,
246+
"scf_calculation": {
247+
"initial_energy": {
248+
"E_ee": 1.1624625387710454,
249+
"E_eext": 0.0,
250+
"E_el": -0.7997396466018049,
251+
"E_en": -1.9022728636357973,
252+
"E_kin": 0.910176260929555,
253+
"E_next": 0.0,
254+
"E_nn": 0.0,
255+
"E_nuc": 0.18350091818136058,
256+
"E_tot": -0.6162387284204442,
257+
"E_x": -0.14530552826383158,
258+
"E_xc": -0.47070320755006956,
259+
"Er_el": -0.3540968468527068,
260+
"Er_nuc": 0.18350091818136058,
261+
"Er_tot": -0.1705959286713455
262+
},
263+
"success": true
264+
},
265+
"schema_name": "mrchem_output",
266+
"schema_version": 1,
267+
"success": true
268+
}
269+
}

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