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test_gfn2.f90
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! This file is part of xtb.
! SPDX-Identifier: LGPL-3.0-or-later
!
! xtb is free software: you can redistribute it and/or modify it under
! the terms of the GNU Lesser General Public License as published by
! the Free Software Foundation, either version 3 of the License, or
! (at your option) any later version.
!
! xtb is distributed in the hope that it will be useful,
! but WITHOUT ANY WARRANTY; without even the implied warranty of
! MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
! GNU Lesser General Public License for more details.
!
! You should have received a copy of the GNU Lesser General Public License
! along with xtb. If not, see <https://www.gnu.org/licenses/>.
module test_gfn2
use testdrive, only : new_unittest, unittest_type, error_type, check_ => check, test_failed
implicit none
private
public :: collect_gfn2
contains
!> Collect all exported unit tests
subroutine collect_gfn2(testsuite)
!> Collection of tests
type(unittest_type), allocatable, intent(out) :: testsuite(:)
testsuite = [ &
new_unittest("scc", test_gfn2_scc), &
new_unittest("api", test_gfn2_api), &
new_unittest("gbsa", test_gfn2gbsa_api), &
new_unittest("salt", test_gfn2salt_api), &
new_unittest("pcem", test_gfn2_pcem_api), &
new_unittest("mindless-basic", test_gfn2_mindless_basic), &
new_unittest("mindless-solvation", test_gfn2_mindless_solvation), &
new_unittest("dmetal", test_gfn2_dmetal), &
new_unittest("mindless-cosmo", test_gfn2_mindless_cosmo) &
]
end subroutine collect_gfn2
subroutine test_gfn2_scc(error)
use xtb_mctc_accuracy, only : wp
use xtb_mctc_io, only : stdout
use xtb_type_environment
use xtb_type_molecule
use xtb_type_wavefunction
use xtb_type_basisset
use xtb_type_param
use xtb_type_data
use xtb_type_pcem
use xtb_type_environment
use xtb_type_solvation
use xtb_solv_gbsa
use xtb_setparam
use xtb_basis
use xtb_scf
use xtb_scc_core
use xtb_paramset
use xtb_xtb_data
use xtb_xtb_gfn2
type(error_type), allocatable, intent(out) :: error
real(wp),parameter :: thr = 1.0e-7_wp
real(wp),parameter :: thr2 = 1.0e-5_wp
integer, parameter :: nat = 3
integer, parameter :: at(nat) = [8,1,1]
real(wp),parameter :: xyz(3,nat) = reshape(&
[ 0.00000000000000_wp, 0.00000000000000_wp, -0.73578586109551_wp, &
& 1.44183152868459_wp, 0.00000000000000_wp, 0.36789293054775_wp, &
&-1.44183152868459_wp, 0.00000000000000_wp, 0.36789293054775_wp &
& ],shape(xyz))
real(wp),parameter :: et = 300.0_wp
integer, parameter :: maxiter = 50
integer, parameter :: prlevel = 2
logical, parameter :: lgrad = .true.
logical, parameter :: restart = .false.
real(wp),parameter :: acc = 1.0_wp
type(TEnvironment) :: env
type(TMolecule) :: mol
type(scc_results) :: res
type(TBasisset) :: basis
type(TWavefunction) :: wfn
type(tb_pcem) :: pcem
type(TxTBData) :: xtbData
class(TSolvation), allocatable :: solvation
real(wp) :: etot,egap
real(wp), allocatable :: g(:,:)
type(TxTBParameter) :: globpar
logical :: okpar,okbas
logical :: exitRun
set%gfn_method = 2
call init(env)
call init(mol, at, xyz)
wfn%nel = idint(sum(mol%z))
wfn%nopen = 0
allocate( g(3,mol%n), source = 0.0_wp )
call use_parameterset('param_gfn2-xtb.txt',globpar,xtbData,okpar)
call check_(error, okpar)
call newBasisset(xtbData,mol%n,mol%at,basis,okbas)
call check_(error, okbas)
call check_(error, basis%nshell,4)
call check_(error, basis%nbf, 6)
call check_(error, basis%nao, 6)
call wfn%allocate(mol%n,basis%nshell,basis%nao)
wfn%q = mol%chrg/real(mol%n,wp)
call iniqshell(xtbData,mol%n,mol%at,mol%z,basis%nshell,wfn%q,wfn%qsh,set%gfn_method)
g = 0.0_wp
call scf(env,mol,wfn,basis,pcem,xtbData,solvation, &
& egap,et,maxiter,prlevel,restart,lgrad,acc,etot,g,res)
call env%check(exitRun)
call check_(error, .not.exitRun)
call check_(error, res%converged)
call check_(error, res%e_total,-5.070451355118_wp, thr=thr)
call check_(error, res%gnorm, 0.006457420125_wp, thr=thr)
! value in electron volt
call check_(error, res%hl_gap, 14.450372368833_wp, thr=1.0e-4_wp)
call check_(error, res%e_elec, -5.104362813671_wp, thr=thr)
! es and aes are not welldefined at this accuracy level
call check_(error, res%e_es, 0.031408028914_wp, thr=thr*10)
call check_(error, res%e_aes, 0.000563300591_wp, thr=thr*10)
call check_(error, res%e_axc, -0.000813611055_wp, thr=thr)
call check_(error, res%e_disp, -0.000141250480_wp, thr=thr)
call check_(error, res%e_rep, 0.033911458523_wp, thr=thr)
call check_(error, wfn%q(2),0.28158903353422_wp, thr=thr2)
call check_(error, wfn%q(3),wfn%q(2), thr=thr2)
call check_(error, wfn%qsh(1),0.25886041477578_wp, thr=thr2)
call check_(error, wfn%dipm(2,2), 0.00000000000000E+00_wp, thr=thr2)
call check_(error, wfn%dipm(1,3),-0.55238805565739E-01_wp, thr=thr2)
call check_(error, wfn%qp(6,1),0.41207363331933E-01_wp, thr=thr2)
call check_(error, wfn%qp(1,3),0.95084219046109E-01_wp, thr=thr2)
call check_(error, wfn%ihomo,4)
call check_(error, wfn%ihomoa,wfn%ihomob)
call check_(error, wfn%emo(wfn%ihomo),-12.166283951806_wp, thr=thr2)
call check_(error, wfn%focca(wfn%ihomo),wfn%foccb(wfn%ihomo), thr=thr2)
call check_(error, wfn%focc(wfn%ihomo),2.0_wp, thr=thr2)
call mol%deallocate
call wfn%deallocate
call basis%deallocate
end subroutine test_gfn2_scc
subroutine test_gfn2_api(error)
use xtb_mctc_accuracy, only : wp
use xtb_mctc_io, only : stdout
use xtb_type_options
use xtb_type_molecule
use xtb_type_restart
use xtb_type_param
use xtb_type_data
use xtb_type_environment
use xtb_xtb_calculator, only : TxTBCalculator, newXTBCalculator, newWavefunction
type(error_type), allocatable, intent(out) :: error
real(wp),parameter :: thr = 1.0e-9_wp
integer, parameter :: nat = 7
integer, parameter :: at(nat) = [6,6,6,1,1,1,1]
real(wp),parameter :: xyz(3,nat) = reshape(&
&[0.00000000000000_wp, 0.00000000000000_wp,-1.79755622305860_wp, &
& 0.00000000000000_wp, 0.00000000000000_wp, 0.95338756106749_wp, &
& 0.00000000000000_wp, 0.00000000000000_wp, 3.22281255790261_wp, &
&-0.96412815539807_wp,-1.66991895015711_wp,-2.53624948351102_wp, &
&-0.96412815539807_wp, 1.66991895015711_wp,-2.53624948351102_wp, &
& 1.92825631079613_wp, 0.00000000000000_wp,-2.53624948351102_wp, &
& 0.00000000000000_wp, 0.00000000000000_wp, 5.23010455462158_wp], shape(xyz))
type(scc_options),parameter :: opt = scc_options( &
& prlevel = 2, maxiter = 30, acc = 1.0_wp, etemp = 300.0_wp, grad = .true.,&
& solvent = "none")
type(TMolecule) :: mol
type(TRestart) :: chk
type(TEnvironment) :: env
type(scc_results) :: res
type(TxTBCalculator) :: calc
real(wp) :: energy, sigma(3, 3)
real(wp) :: hl_gap
real(wp),allocatable :: gradient(:,:)
! setup the environment variables
call init(env)
call init(mol, at, xyz)
allocate(gradient(3,mol%n))
energy = 0.0_wp
gradient = 0.0_wp
call newXTBCalculator(env, mol, calc, method=2)
call newWavefunction(env, mol, calc, chk)
call calc%singlepoint(env, mol, chk, 2, .false., energy, gradient, sigma, &
& hl_gap, res)
call check_(error, hl_gap, 7.0005867526665_wp, thr=thr)
call check_(error, energy,-8.3824793849585_wp, thr=thr)
call check_(error, norm2(gradient),0.11544410028854E-01_wp, thr=thr)
call check_(error, gradient(2,3), 0.00000000000000E+00_wp, thr=thr)
call check_(error, gradient(3,1),-0.74649908147372E-03_wp, thr=thr)
call check_(error, gradient(1,4),-0.28433755158510E-03_wp, thr=thr)
call check_(error, gradient(3,7), 0.99750545315944E-02_wp, thr=thr)
end subroutine test_gfn2_api
subroutine test_gfn2gbsa_api(error)
use xtb_mctc_accuracy, only : wp
use xtb_mctc_io, only : stdout
use xtb_type_options
use xtb_type_molecule
use xtb_type_restart
use xtb_type_param
use xtb_type_data
use xtb_type_environment
use xtb_solv_input
use xtb_xtb_calculator, only : TxTBCalculator, newXTBCalculator, newWavefunction
use xtb_main_setup, only : addSolvationModel
use xtb_solv_kernel, only : gbKernel
type(error_type), allocatable, intent(out) :: error
real(wp),parameter :: thr = 5.0e-7_wp
integer, parameter :: nat = 11
integer, parameter :: at(nat) = [7,1,1,1,15,6,6,6,7,7,7]
real(wp),parameter :: xyz(3,nat) = reshape(&
&[4.84112686339230_wp,-1.15671648374837_wp, 0.00000000000000_wp, &
& 5.87217277985151_wp,-0.70323701391366_wp, 1.54511189584035_wp, &
& 5.87217277985151_wp,-0.70323701391366_wp,-1.54511189584035_wp, &
& 4.61871932563459_wp,-3.05696083228965_wp, 0.00000000000000_wp, &
& 0.23751589819013_wp, 1.28722286021158_wp, 0.00000000000000_wp, &
& 0.00161949529588_wp,-0.89075264835377_wp, 2.57562301980395_wp, &
&-3.06580664031769_wp, 2.16487781673832_wp, 0.00000000000000_wp, &
& 0.00161949529588_wp,-0.89075264835377_wp,-2.57562301980395_wp, &
&-5.06585309511506_wp, 3.00827014874972_wp, 0.00000000000000_wp, &
& 0.00161949529588_wp,-2.15043086045241_wp, 4.34183098346579_wp, &
& 0.00161949529588_wp,-2.15043086045241_wp,-4.34183098346579_wp], shape(xyz))
type(scc_options),parameter :: opt = scc_options( &
& prlevel = 2, maxiter = 30, acc = 1.0_wp, etemp = 300.0_wp, grad = .true.,&
& solvent = "h2o")
type(TMolecule) :: mol
type(TRestart) :: chk
type(TEnvironment) :: env
type(scc_results) :: res
type(TxTBCalculator) :: calc
real(wp) :: energy, sigma(3,3)
real(wp) :: hl_gap
real(wp),allocatable :: gradient(:,:)
! setup the environment variables
call init(env)
call init(mol, at, xyz)
allocate(gradient(3,mol%n))
energy = 0.0_wp
gradient = 0.0_wp
call newXTBCalculator(env, mol, calc, method=2)
call newWavefunction(env, mol, calc, chk)
call addSolvationModel(env, calc, TSolvInput(solvent=opt%solvent, alpb=.false., kernel=gbKernel%still))
call calc%singlepoint(env, mol, chk, 2, .false., energy, gradient, sigma, &
& hl_gap, res)
call check_(error, hl_gap, 3.408607724814_wp, thr=1e-5_wp)
call check_(error, energy,-22.002501380096_wp, thr=thr)
call check_(error, norm2(gradient),0.19441977481008E-01_wp, thr=thr)
call check_(error, gradient(1,1), .9038674439127e-02_wp, thr=thr)
call check_(error, gradient(3,2),-.1394693523214e-02_wp, thr=thr)
call check_(error, gradient(3,11),-gradient(3,10), thr=thr)
call check_(error, gradient(1,8),0.22890674680144E-02_wp, thr=thr)
end subroutine test_gfn2gbsa_api
subroutine test_gfn2salt_api(error)
use xtb_mctc_accuracy, only : wp
use xtb_mctc_io, only : stdout
use xtb_mctc_convert, only : aatoau
use xtb_type_options
use xtb_type_molecule
use xtb_type_restart
use xtb_type_param
use xtb_type_data
use xtb_type_environment
use xtb_solv_input
use xtb_xtb_calculator, only : TxTBCalculator, newXTBCalculator, newWavefunction
use xtb_main_setup, only : addSolvationModel
use xtb_solv_kernel, only : gbKernel
type(error_type), allocatable, intent(out) :: error
real(wp),parameter :: thr = 5.0e-7_wp
integer, parameter :: nat = 8
integer, parameter :: at(nat) = [7,7,9,1,1,1,1,1]
real(wp),parameter :: xyz(3,nat) = reshape(&
&[0.00000000000000_wp, 1.30633555031959_wp, 0.00000000000000_wp, &
&-1.26402080275201_wp,-4.06871453465823_wp, 0.00000000000000_wp, &
& 1.42937939828404_wp, 3.57212474255400_wp, 0.00000000000000_wp, &
&-2.92500314615638_wp,-3.12058224200551_wp, 0.00000000000000_wp, &
& 0.71133449039308_wp, 0.35812010971703_wp, 1.51289962417918_wp, &
&-1.25697212427635_wp,-5.20406577474818_wp,-1.53711646457211_wp, &
& 0.71133449039308_wp, 0.35812010971703_wp,-1.51289962417918_wp, &
&-1.25697212427635_wp,-5.20406577474818_wp, 1.53711646457211_wp], shape(xyz))
type(scc_options),parameter :: opt = scc_options( &
& prlevel = 2, maxiter = 30, acc = 1.0_wp, etemp = 300.0_wp, grad = .true.,&
& solvent = 'ch2cl2' )
type(TMolecule) :: mol
type(TRestart) :: chk
type(TEnvironment) :: env
type(scc_results) :: res
type(TxTBCalculator) :: calc
real(wp) :: energy, sigma(3,3)
real(wp) :: hl_gap
real(wp),allocatable :: gradient(:,:)
! setup the environment variables
call init(env)
call init(mol, at, xyz)
allocate(gradient(3,mol%n))
energy = 0.0_wp
gradient = 0.0_wp
call newXTBCalculator(env, mol, calc, method=2)
call newWavefunction(env, mol, calc, chk)
call addSolvationModel(env, calc, TSolvInput(solvent=opt%solvent, &
& ionRad=1.0_wp*aatoau, ionStrength=1.0e-3_wp, alpb=.false., kernel=gbKernel%still))
call calc%singlepoint(env, mol, chk, 2, .false., energy, gradient, sigma, &
& hl_gap, res)
call check_(error, hl_gap, 6.895830675032_wp, thr=5e-5_wp)
call check_(error, energy,-13.027106170796_wp, thr=thr)
call check_(error, norm2(gradient),0.014655633557_wp, thr=thr)
call check_(error, gradient(1,1),-0.6696141112967e-02_wp, thr=thr)
call check_(error, gradient(2,4),-0.7608884457863e-03_wp, thr=thr)
call check_(error, gradient(1,5), 0.2359793849677e-02_wp, thr=thr)
call check_(error, gradient(3,7), 0.6882248903260e-02_wp, thr=thr)
end subroutine test_gfn2salt_api
subroutine test_gfn2_pcem_api(error)
use xtb_mctc_accuracy, only : wp
use xtb_mctc_io, only : stdout
use xtb_type_options
use xtb_type_molecule
use xtb_type_restart
use xtb_type_param
use xtb_type_data
use xtb_type_pcem
use xtb_type_environment
use xtb_xtb_calculator, only : TxTBCalculator, newXTBCalculator, newWavefunction
use xtb_main_setup, only : addSolvationModel
type(error_type), allocatable, intent(out) :: error
real(wp),parameter :: thr = 1.0e-10_wp
integer, parameter :: nat = 12, nat2 = nat/2
integer, parameter :: at(nat) = [8,1,1, 8,1,1, 8,1,1, 8,1,1]
real(wp),parameter :: xyz(3,nat) = reshape([&
&-2.75237178376284_wp, 2.43247309226225_wp,-0.01392519847964_wp, &
&-0.93157260886974_wp, 2.79621404458590_wp,-0.01863384029005_wp, &
&-3.43820531288547_wp, 3.30583608421060_wp, 1.42134539425148_wp, &
&-2.43247309226225_wp,-2.75237178376284_wp, 0.01392519847964_wp, &
&-2.79621404458590_wp,-0.93157260886974_wp, 0.01863384029005_wp, &
&-3.30583608421060_wp,-3.43820531288547_wp,-1.42134539425148_wp, &
& 2.75237178376284_wp,-2.43247309226225_wp,-0.01392519847964_wp, &
& 0.93157260886974_wp,-2.79621404458590_wp,-0.01863384029005_wp, &
& 3.43820531288547_wp,-3.30583608421060_wp, 1.42134539425148_wp, &
& 2.43247309226225_wp, 2.75237178376284_wp, 0.01392519847964_wp, &
& 2.79621404458590_wp, 0.93157260886974_wp, 0.01863384029005_wp, &
& 3.30583608421060_wp, 3.43820531288547_wp,-1.42134539425148_wp], shape(xyz))
real(wp),parameter :: q(nat2) = [&
&-0.69645733_wp, 0.36031084_wp, 0.33614649_wp, &
&-0.69645733_wp, 0.36031084_wp, 0.33614649_wp]
real(wp),parameter :: gam(nat2) = [&
& 0.451896_wp, 0.405771_wp, 0.405771_wp, &
& 0.451896_wp, 0.405771_wp, 0.405771_wp]
type(scc_options),parameter :: opt = scc_options( &
& prlevel = 2, maxiter = 30, acc = 1.0_wp, etemp = 300.0_wp, grad = .true. )
type(TMolecule) :: mol
type(TRestart) :: chk
type(TEnvironment) :: env
type(scc_results) :: res
type(TxTBCalculator) :: calc
real(wp) :: energy, sigma(3,3)
real(wp) :: hl_gap
real(wp),allocatable :: gradient(:,:)
! setup the environment variables
call init(env)
call init(mol, at, xyz)
allocate(gradient(3,mol%n))
energy = 0.0_wp
gradient = 0.0_wp
call newXTBCalculator(env, mol, calc, method=2)
call newWavefunction(env, mol, calc, chk)
call calc%singlepoint(env, mol, chk, 2, .false., energy, gradient, sigma, &
& hl_gap, res)
call check_(error, hl_gap, 12.391144584178_wp, thr=thr)
call check_(error, energy,-20.323978512117_wp, thr=thr)
call check_(error, norm2(gradient),0.78119239557115E-02_wp, thr=thr)
call check_(error, gradient(1,5),-0.22192122053513E-02_wp, thr=thr)
call check_(error, gradient(2,2), 0.22192122053512E-02_wp, thr=thr)
call check_(error, gradient(1,4), 0.95621597761913E-03_wp, thr=thr)
call check_(error, gradient(3,6),-0.11904153838296E-02_wp, thr=thr)
! reset
call mol%deallocate
deallocate(gradient)
call init(mol, at(:nat2), xyz(:, :nat2))
allocate(gradient(3,mol%n))
energy = 0.0_wp
gradient = 0.0_wp
call newXTBCalculator(env, mol, calc, method=2)
call calc%pcem%allocate(nat2)
calc%pcem%xyz = xyz(:,nat2+1:)
! gam from xtb_aoparam is now filled with GFN2-xTB hardnesses
calc%pcem%gam = gam
calc%pcem%q = q
calc%pcem%grd = 0.0_wp
call newWavefunction(env, mol, calc, chk)
call calc%singlepoint(env, mol, chk, 2, .false., energy, gradient, sigma, &
& hl_gap, res)
call check_(error, hl_gap, 12.718203165741_wp, thr=thr)
call check_(error, energy,-10.160927754235_wp, thr=thr)
call check_(error, norm2(gradient),0.21549557655285E-01_wp, thr=thr)
call check_(error, gradient(1,5),-0.20326749264006E-02_wp, thr=thr)
call check_(error, gradient(2,2), 0.33125459724368E-02_wp, thr=thr)
call check_(error, gradient(1,4),-0.11929405659085E-02_wp, thr=thr)
call check_(error, gradient(3,6),-0.16607682747438E-02_wp, thr=thr)
call check_(error, norm2(calc%pcem%grd),0.10043976337709E-01_wp, thr=thr)
call check_(error, calc%pcem%grd(1,5),-0.24831958012524E-03_wp, thr=thr)
call check_(error, calc%pcem%grd(2,2), 0.14208444722973E-02_wp, thr=thr)
call check_(error, calc%pcem%grd(1,4), 0.37466852704082E-02_wp, thr=thr)
call check_(error, calc%pcem%grd(3,6), 0.65161344334732E-03_wp, thr=thr)
! reset
energy = 0.0_wp
gradient = 0.0_wp
calc%pcem%grd = 0.0_wp
calc%pcem%gam = 999.0_wp ! point charges
call newWavefunction(env, mol, calc, chk)
call calc%singlepoint(env, mol, chk, 2, .false., energy, gradient, sigma, &
& hl_gap, res)
call check_(error, hl_gap, 13.024345612330_wp, thr=thr)
call check_(error, energy,-10.168788268962_wp, thr=thr)
call check_(error, norm2(gradient),0.18113624400926E-01_wp, thr=thr)
call check_(error, gradient(1,5),-0.50646289499094E-03_wp, thr=thr)
call check_(error, gradient(2,2), 0.25468320656932E-02_wp, thr=thr)
call check_(error, gradient(1,4),-0.74927880093291E-02_wp, thr=thr)
call check_(error, gradient(3,6),-0.13248514654811E-02_wp, thr=thr)
call check_(error, norm2(calc%pcem%grd),0.18721791896294E-01_wp, thr=thr)
call check_(error, calc%pcem%grd(1,5),-0.21573703225712E-02_wp, thr=thr)
call check_(error, calc%pcem%grd(2,2), 0.25653662154150E-02_wp, thr=thr)
call check_(error, calc%pcem%grd(1,4), 0.12124342986218E-01_wp, thr=thr)
call check_(error, calc%pcem%grd(3,6), 0.12140575062433E-02_wp, thr=thr)
end subroutine test_gfn2_pcem_api
subroutine test_gfn2_mindless_basic(error)
use xtb_mctc_accuracy, only : wp
use xtb_test_molstock, only : getMolecule
use xtb_type_molecule
use xtb_type_param
use xtb_type_pcem
use xtb_type_data, only : scc_results
use xtb_type_environment, only : TEnvironment, init
use xtb_type_restart, only : TRestart
use xtb_xtb_calculator, only : TxTBCalculator, newXTBCalculator, newWavefunction
type(error_type), allocatable, intent(out) :: error
real(wp), parameter :: thr = 1.0e-8_wp
type(TEnvironment) :: env
type(TMolecule) :: mol
type(TRestart) :: chk
type(TxTBCalculator) :: calc
type(scc_results) :: res
integer :: iMol
logical :: exitRun
real(wp) :: energy, hl_gap, sigma(3, 3)
real(wp), allocatable :: gradient(:, :)
character(len=*), parameter :: mindless(10) = [&
& "mindless01", "mindless02", "mindless03", "mindless04", "mindless05", &
& "mindless06", "mindless07", "mindless08", "mindless09", "mindless10"]
real(wp), parameter :: ref_energies(10) = &
&[-30.348902328339_wp, -24.069929673504_wp, -23.718708414840_wp, &
& -22.751497890244_wp, -27.735987617741_wp, -18.559531652263_wp, &
& -33.423246445911_wp, -29.982410709899_wp, -20.549458882257_wp, &
& -25.648093031152_wp]
real(wp), parameter :: ref_gnorms(10) = &
&[0.06081938165963_wp, 0.05480379303387_wp, 0.04179957306749_wp, &
& 0.06932568214054_wp, 0.05133081215262_wp, 0.05897000784363_wp, &
& 0.04600837003153_wp, 0.06088718433105_wp, 0.05314451272641_wp, &
& 0.04588800056975_wp]
real(wp), parameter :: ref_hlgaps(10) = &
&[2.2611412120964_wp, 1.2455369848896_wp, 0.1490345448030_wp, &
& 1.2694246332861_wp, 2.2362028272626_wp, 2.6053844166160_wp, &
& 2.6312636988491_wp, 0.8502228061534_wp, 3.2960732039022_wp, &
& 0.4185654147579_wp]
call init(env)
do iMol = 1, 10
call getMolecule(mol, mindless(iMol))
if (allocated(gradient)) deallocate(gradient)
allocate(gradient(3, len(mol)))
call newXTBCalculator(env, mol, calc, 'param_gfn2-xtb.txt', 2)
call newWavefunction(env, mol, calc, chk)
call env%check(exitRun)
call check_(error, .not.exitRun)
if (exitRun) exit
call calc%singlepoint(env, mol, chk, 2, .false., energy, gradient, sigma, &
& hl_gap, res)
call env%check(exitRun)
call check_(error, .not.exitRun)
if (exitRun) exit
call check_(error, energy, ref_energies(iMol), thr=thr)
call check_(error, norm2(gradient), ref_gnorms(iMol), thr=thr)
call check_(error, hl_gap, ref_hlgaps(iMol), thr=thr)
end do
end subroutine test_gfn2_mindless_basic
subroutine test_gfn2_mindless_solvation(error)
use xtb_mctc_accuracy, only : wp
use xtb_test_molstock, only : getMolecule
use xtb_type_molecule
use xtb_type_param
use xtb_type_pcem
use xtb_type_data, only : scc_results
use xtb_type_environment, only : TEnvironment, init
use xtb_type_restart, only : TRestart
use xtb_xtb_calculator, only : TxTBCalculator, newXTBCalculator, newWavefunction
use xtb_main_setup, only : addSolvationModel
use xtb_solv_input, only : TSolvInput
use xtb_solv_kernel, only : gbKernel
type(error_type), allocatable, intent(out) :: error
real(wp), parameter :: thr = 1.0e-8_wp
type(TEnvironment) :: env
type(TMolecule) :: mol
type(TRestart) :: chk
type(TxTBCalculator) :: calc
type(scc_results) :: res
integer :: iMol
logical :: exitRun
real(wp) :: energy, hl_gap, sigma(3, 3)
real(wp), allocatable :: gradient(:, :)
character(len=*), parameter :: mindless(10) = [&
& "mindless01", "mindless02", "mindless03", "mindless04", "mindless05", &
& "mindless06", "mindless07", "mindless08", "mindless09", "mindless10"]
character(len=*), parameter :: solvents(10) = [character(len=20) ::&
& "h2o", "chcl3", "thf", "acetonitrile", "toluene", &
& "ch2cl2", "ether", "methanol", "cs2", "dmso"]
real(wp), parameter :: ref_energies(10) = &
&[-30.384994095620_wp, -24.092790321708_wp, -23.760000587724_wp, &
& -22.759033676135_wp, -27.755756860587_wp, -18.578906535415_wp, &
& -33.448544467530_wp, -29.993777657049_wp, -20.567481283491_wp, &
& -25.665458003353_wp]
real(wp), parameter :: ref_gnorms(10) = &
&[0.064382736361151_wp, 0.055824257363022_wp, 0.040696787567357_wp, &
& 0.073197307180171_wp, 0.049852029310233_wp, 0.053051084845551_wp, &
& 0.046463198340453_wp, 0.057936724779824_wp, 0.055081716352177_wp, &
& 0.045339090185313_wp]
real(wp), parameter :: ref_hlgaps(10) = &
&[2.5109978045214_wp, 1.3559515037838_wp, 0.1719065524538_wp, &
& 1.2428812469179_wp, 2.1428443722148_wp, 2.2548300583012_wp, &
& 2.6935601499212_wp, 0.83100059690964_wp, 3.3270919380043_wp, &
& 0.3859217429034_wp]
call init(env)
do iMol = 1, 10
call getMolecule(mol, mindless(iMol))
if (allocated(gradient)) deallocate(gradient)
allocate(gradient(3, len(mol)))
call newXTBCalculator(env, mol, calc, 'param_gfn2-xtb.txt', 2)
call newWavefunction(env, mol, calc, chk)
call addSolvationModel(env, calc, TSolvInput(solvent=trim(solvents(iMol)), &
& alpb=mod(iMol, 2)==0, kernel=gbKernel%still))
call env%check(exitRun)
call check_(error, .not.exitRun)
if (exitRun) exit
call calc%singlepoint(env, mol, chk, 2, .false., energy, gradient, sigma, &
& hl_gap, res)
call env%check(exitRun)
call check_(error, .not.exitRun)
if (exitRun) exit
call check_(error, energy, ref_energies(iMol), thr=thr)
call check_(error, norm2(gradient), ref_gnorms(iMol), thr=thr)
call check_(error, hl_gap, ref_hlgaps(iMol), thr=thr)
end do
end subroutine test_gfn2_mindless_solvation
subroutine test_gfn2_dmetal(error)
use xtb_mctc_accuracy, only : wp
use xtb_test_molstock, only : getMolecule
use xtb_type_molecule
use xtb_type_param
use xtb_type_pcem
use xtb_type_data, only : scc_results
use xtb_type_environment, only : TEnvironment, init
use xtb_type_restart, only : TRestart
use xtb_xtb_calculator, only : TxTBCalculator, newXTBCalculator, newWavefunction
use xtb_main_setup, only : addSolvationModel
use xtb_solv_input, only : TSolvInput
use xtb_solv_kernel, only : gbKernel
type(error_type), allocatable, intent(out) :: error
real(wp), parameter :: thr = 1.0e-8_wp
type(TEnvironment) :: env
type(TMolecule) :: mol
type(TRestart) :: chk
type(TxTBCalculator) :: calc
type(scc_results) :: res
integer :: iMol
logical :: exitRun
real(wp) :: energy, hl_gap, sigma(3, 3)
real(wp), allocatable :: gradient(:, :)
real(wp), parameter :: ref_energies(3) = &
&[-34.066853522474_wp, -34.078580189077_wp, -34.078529449408_wp]
real(wp), parameter :: ref_gnorms(3) = &
&[0.26985488354859_wp, 0.26591831790033_wp, 0.26613440125774_wp]
real(wp), parameter :: ref_hlgaps(3) = &
&[ 2.9239308006972_wp, 2.9163891345974_wp, 2.9168589130125_wp]
call init(env)
do iMol = 1, 3
call getMolecule(mol, 'feco5')
if (allocated(gradient)) deallocate(gradient)
allocate(gradient(3, len(mol)))
call newXTBCalculator(env, mol, calc, 'param_gfn2-xtb.txt', 2)
call newWavefunction(env, mol, calc, chk)
if (iMol > 1) then
call addSolvationModel(env, calc, TSolvInput(solvent='ch2cl2', &
& alpb=iMol==3, kernel=gbKernel%still))
end if
call env%check(exitRun)
call check_(error, .not.exitRun)
if (exitRun) exit
call calc%singlepoint(env, mol, chk, 1, .false., energy, gradient, sigma, &
& hl_gap, res)
call env%check(exitRun)
call check_(error, .not.exitRun)
if (exitRun) exit
call check_(error, energy, ref_energies(iMol), thr=thr)
call check_(error, norm2(gradient), ref_gnorms(iMol), thr=thr)
call check_(error, hl_gap, ref_hlgaps(iMol), thr=thr)
end do
end subroutine test_gfn2_dmetal
subroutine test_gfn2_mindless_cosmo(error)
use xtb_mctc_accuracy, only : wp
use xtb_test_molstock, only : getMolecule
use xtb_type_molecule
use xtb_type_param
use xtb_type_pcem
use xtb_type_data, only : scc_results
use xtb_type_environment, only : TEnvironment, init
use xtb_type_restart, only : TRestart
use xtb_xtb_calculator, only : TxTBCalculator, newXTBCalculator, newWavefunction
use xtb_main_setup, only : addSolvationModel
use xtb_solv_input, only : TSolvInput
type(error_type), allocatable, intent(out) :: error
real(wp), parameter :: thr = 1.0e-8_wp
type(TEnvironment) :: env
type(TMolecule) :: mol
type(TRestart) :: chk
type(TxTBCalculator) :: calc
type(scc_results) :: res
integer :: iMol
logical :: exitRun
real(wp) :: energy, hl_gap, sigma(3, 3)
real(wp), allocatable :: gradient(:, :)
character(len=*), parameter :: mindless(10) = [&
& "mindless01", "mindless02", "mindless03", "mindless04", "mindless05", &
& "mindless06", "mindless07", "mindless08", "mindless09", "mindless10"]
character(len=*), parameter :: solvents(10) = [character(len=20) ::&
& "h2o", "chcl3", "thf", "acetonitrile", "toluene", &
& "ch2cl2", "ether", "methanol", "cs2", "dmso"]
real(wp), parameter :: ref_energies(10) = &
&[-30.398257570644_wp,-24.125868305041_wp,-23.787177902522_wp, &
& -22.779539008049_wp,-27.783054701847_wp,-18.610486346192_wp, &
& -33.456896298026_wp,-30.008556230192_wp,-20.588957648989_wp, &
& -25.684670492104_wp]
real(wp), parameter :: ref_gnorms(10) = &
&[0.070117675966_wp, 0.060272066809_wp, 0.048063628868_wp, &
& 0.076296084561_wp, 0.050041916284_wp, 0.051542825738_wp, &
& 0.046066119467_wp, 0.060436009320_wp, 0.058023381592_wp, &
& 0.050440402702_wp]
real(wp), parameter :: ref_hlgaps(10) = &
&[3.173028297842_wp, 1.553006040621_wp, 0.324761161079_wp, &
& 1.233091187215_wp, 1.918282889245_wp, 2.067664999523_wp, &
& 2.757505697757_wp, 0.846361565116_wp, 3.336544801399_wp, &
& 0.315118656281_wp]
call init(env)
do iMol = 1, 10
call getMolecule(mol, mindless(iMol))
if (allocated(gradient)) deallocate(gradient)
allocate(gradient(3, len(mol)))
call newXTBCalculator(env, mol, calc, 'param_gfn2-xtb.txt', 2)
call newWavefunction(env, mol, calc, chk)
call addSolvationModel(env, calc, TSolvInput(solvent=trim(solvents(iMol)), &
& cosmo=.true., nang=74))
call env%check(exitRun)
call check_(error, .not.exitRun)
if (exitRun) exit
call calc%singlepoint(env, mol, chk, 2, .false., energy, gradient, sigma, &
& hl_gap, res)
call env%check(exitRun)
call check_(error, .not.exitRun)
if (exitRun) exit
call check_(error, energy, ref_energies(iMol), thr=thr)
call check_(error, norm2(gradient), ref_gnorms(iMol), thr=thr)
call check_(error, hl_gap, ref_hlgaps(iMol), thr=thr)
end do
end subroutine test_gfn2_mindless_cosmo
end module test_gfn2