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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_tblite
use testdrive, only : new_unittest, unittest_type, error_type, check_ => check, &
& test_failed, skip_test
use xtb_mctc_accuracy, only : wp
use xtb_features, only : get_xtb_feature
use xtb_tblite_calculator, only : TTBLiteCalculator, TTBLiteInput, newTBLiteCalculator, &
& newTBLiteWavefunction
implicit none
private
public :: collect_tblite
real(wp),parameter :: thr = 5.0e-8_wp, thrg = 1.0e-6_wp
contains
!> Collect all exported unit tests
subroutine collect_tblite(testsuite)
!> Collection of tests
type(unittest_type), allocatable, intent(out) :: testsuite(:)
testsuite = [ &
new_unittest("gfn1", test_gfn1), &
new_unittest("gfn2", test_gfn2), &
new_unittest("gfn1-mindless", test_gfn2_mindless_basic), &
new_unittest("gfn2-mindless", test_gfn2_mindless_basic) &
]
end subroutine collect_tblite
subroutine test_gfn2(error)
use xtb_type_options
use xtb_type_molecule
use xtb_type_restart
use xtb_type_param
use xtb_type_data
use xtb_type_environment
type(error_type), allocatable, intent(out) :: error
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(TTBLiteCalculator) :: calc
real(wp) :: energy, sigma(3, 3)
real(wp) :: hl_gap
real(wp),allocatable :: gradient(:,:)
if (.not.get_xtb_feature('tblite')) then
call skip_test(error, "xtb not compiled with tblite support")
return
end if
! 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 newTBLiteCalculator(env, mol, calc, TTBLiteInput(method="gfn2"))
call newTBLiteWavefunction(env, mol, calc, chk)
call calc%singlepoint(env, mol, chk, 2, .false., energy, gradient, sigma, &
& hl_gap, res)
call check_(error, energy,-8.3824793849585_wp, thr=thr)
call check_(error, norm2(gradient),0.11544410028854E-01_wp, thr=thrg)
end subroutine test_gfn2
subroutine test_gfn1(error)
use xtb_type_options
use xtb_type_molecule
use xtb_type_param
use xtb_type_data
use xtb_type_restart
use xtb_type_environment
type(error_type), allocatable, intent(out) :: error
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, 0.00000000000000_wp, &
& 0.00000000000000_wp, 0.00000000000000_wp,-2.45883087071663_wp, &
& 0.00000000000000_wp, 0.00000000000000_wp, 2.45883087071663_wp, &
&-1.23873299308709_wp,-1.23873299308709_wp,-3.52402313872811_wp, &
& 1.23873299308709_wp, 1.23873299308709_wp,-3.52402313872811_wp, &
&-1.23873299308709_wp, 1.23873299308709_wp, 3.52402313872811_wp, &
& 1.23873299308709_wp,-1.23873299308709_wp, 3.52402313872811_wp], shape(xyz))
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(TEnvironment) :: env
type(TRestart) :: chk
type(scc_results) :: res
type(TTBLiteCalculator) :: calc
real(wp) :: energy, sigma(3, 3)
real(wp) :: hl_gap
real(wp),allocatable :: gradient(:,:)
if (.not.get_xtb_feature('tblite')) then
call skip_test(error, "xtb not compiled with tblite support")
return
end if
! 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 newTBLiteCalculator(env, mol, calc, TTBLiteInput(method="gfn1"))
call newTBLiteWavefunction(env, mol, calc, chk)
call calc%singlepoint(env, mol, chk, 2, .false., energy, gradient, sigma, &
& hl_gap, res)
call check_(error, energy,-8.4156335928615_wp, thr=thr)
call check_(error, norm2(gradient),0.95790240549503E-02_wp, thr=thrg)
end subroutine test_gfn1
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
type(error_type), allocatable, intent(out) :: error
type(TEnvironment) :: env
type(TMolecule) :: mol
type(TRestart) :: chk
type(TTBLiteCalculator) :: 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]
if (.not.get_xtb_feature('tblite')) then
call skip_test(error, "xtb not compiled with tblite support")
return
end if
call init(env)
do iMol = 2, 10, 2
call getMolecule(mol, mindless(iMol))
if (allocated(gradient)) deallocate(gradient)
allocate(gradient(3, len(mol)))
call newTBLiteCalculator(env, mol, calc, TTBLiteInput(method="gfn2", accuracy=0.01_wp))
call newTBLiteWavefunction(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=thrg)
end do
end subroutine test_gfn2_mindless_basic
subroutine test_gfn1_mindless_basic(error)
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
type(TEnvironment) :: env
type(TMolecule) :: mol
type(TRestart) :: chk
type(TTBLiteCalculator) :: 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) = &
&[-33.040345103560_wp, -26.858637887392_wp, -25.818131312372_wp, &
& -24.896623131166_wp, -29.038403257541_wp, -20.596982571512_wp, &
& -35.754243805311_wp, -33.088749099589_wp, -21.414820157390_wp, &
& -26.650774557476_wp]
real(wp), parameter :: ref_gnorms(10) = &
&[0.049510354228196_wp, 0.062164738458454_wp, 0.050970505747783_wp, &
& 0.089329244570940_wp, 0.049188889391502_wp, 0.059353809155596_wp, &
& 0.063932193893054_wp, 0.059154356097925_wp, 0.043307936447560_wp, &
& 0.043009212776427_wp]
real(wp), parameter :: ref_hlgaps(10) = &
&[3.4192962150687_wp, 1.6702597448498_wp, 2.4899572196060_wp, &
& 1.6706491472352_wp, 2.4613273978074_wp, 3.9778768185046_wp, &
& 2.5370236462819_wp, 1.3590769445407_wp, 4.0816020166740_wp, &
& 1.3640382002752_wp]
if (.not.get_xtb_feature('tblite')) then
call skip_test(error, "xtb not compiled with tblite support")
return
end if
call init(env)
do iMol = 1, 10
call getMolecule(mol, mindless(iMol))
if (allocated(gradient)) deallocate(gradient)
allocate(gradient(3, len(mol)))
call newTBLiteCalculator(env, mol, calc, TTBLiteInput(method="gfn1", accuracy=0.01_wp))
call newTBLiteWavefunction(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_gfn1_mindless_basic
end module test_tblite
|
