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DFTB debug dipole moments

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xTB debug dipole moments and polarizabilities
This commit is contained in:
Juerg Hutter 2020-08-31 11:36:30 +02:00
parent c450851349
commit 573674aa68
20 changed files with 843 additions and 24 deletions
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214
src/qs_linres_op.F
View file

@ -45,7 +45,9 @@ MODULE qs_linres_op
USE cp_para_types, ONLY: cp_para_env_type
USE dbcsr_api, ONLY: &
dbcsr_checksum, dbcsr_convert_offsets_to_sizes, dbcsr_copy, dbcsr_create, &
dbcsr_deallocate_matrix, dbcsr_distribution_type, dbcsr_p_type, dbcsr_set, dbcsr_type, &
dbcsr_deallocate_matrix, dbcsr_distribution_type, dbcsr_get_block_p, &
dbcsr_iterator_blocks_left, dbcsr_iterator_next_block, dbcsr_iterator_start, &
dbcsr_iterator_stop, dbcsr_iterator_type, dbcsr_p_type, dbcsr_set, dbcsr_type, &
dbcsr_type_antisymmetric, dbcsr_type_no_symmetry
USE input_section_types, ONLY: section_vals_get_subs_vals,&
section_vals_type
@ -636,14 +638,23 @@ CONTAINS
TYPE(qs_environment_type), POINTER :: qs_env
LOGICAL :: do_periodic
TYPE(dft_control_type), POINTER :: dft_control
TYPE(polar_env_type), POINTER :: polar_env
CALL get_qs_env(qs_env=qs_env, polar_env=polar_env)
CALL get_qs_env(qs_env=qs_env, dft_control=dft_control, polar_env=polar_env)
CALL get_polar_env(polar_env=polar_env, do_periodic=do_periodic)
IF (do_periodic) THEN
CALL polar_operators_berry(qs_env)
IF (dft_control%qs_control%dftb .OR. dft_control%qs_control%xtb) THEN
IF (do_periodic) THEN
CALL polar_tb_operators_berry(qs_env)
ELSE
CALL polar_tb_operators_local(qs_env)
END IF
ELSE
CALL polar_operators_local(qs_env)
IF (do_periodic) THEN
CALL polar_operators_berry(qs_env)
ELSE
CALL polar_operators_local(qs_env)
END IF
END IF
END SUBROUTINE polar_operators
@ -823,6 +834,108 @@ CONTAINS
END SUBROUTINE polar_operators_berry
! **************************************************************************************************
!> \brief Calculate the Berry phase operator in the AO basis and
!> then the derivative of the Berry phase operator with respect to
!> the ground state wave function (see paper Putrino et al., JCP, 13, 7102) for the AOs;
!> afterwards multiply with the ground state MO coefficients
!>
!> \param qs_env ...
!> \par History
!> 01.2013 created [SL]
!> 06.2018 polar_env integrated into qs_env (MK)
!> 08.2020 adapt for xTB/DFTB (JHU)
!> \author SL
! **************************************************************************************************
SUBROUTINE polar_tb_operators_berry(qs_env)
TYPE(qs_environment_type), POINTER :: qs_env
CHARACTER(LEN=*), PARAMETER :: routineN = 'polar_tb_operators_berry'
COMPLEX(dp) :: zdeta
INTEGER :: blk, handle, i, icol, idir, irow, ispin, &
nmo, nspins
LOGICAL :: do_raman, found
REAL(dp) :: dd, fdir
REAL(dp), DIMENSION(3) :: kvec, ria, rib
REAL(dp), DIMENSION(3, 3) :: hmat
REAL(dp), DIMENSION(:, :), POINTER :: d_block, s_block
TYPE(cell_type), POINTER :: cell
TYPE(cp_fm_p_type), DIMENSION(:, :), POINTER :: dBerry_psi0
TYPE(cp_fm_type), POINTER :: mo_coeff
TYPE(dbcsr_iterator_type) :: iter
TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: dipmat, matrix_s
TYPE(dft_control_type), POINTER :: dft_control
TYPE(mo_set_p_type), DIMENSION(:), POINTER :: mos
TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
TYPE(polar_env_type), POINTER :: polar_env
CALL timeset(routineN, handle)
CALL get_qs_env(qs_env=qs_env, dft_control=dft_control, &
cell=cell, particle_set=particle_set, &
polar_env=polar_env, mos=mos, matrix_s=matrix_s)
nspins = dft_control%nspins
CALL get_polar_env(polar_env=polar_env, &
do_raman=do_raman, &
dBerry_psi0=dBerry_psi0)
IF (do_raman) THEN
ALLOCATE (dipmat(3))
DO i = 1, 3
ALLOCATE (dipmat(i)%matrix)
CALL dbcsr_copy(dipmat(i)%matrix, matrix_s(1)%matrix, 'dipole')
CALL dbcsr_set(dipmat(i)%matrix, 0.0_dp)
END DO
hmat = cell%hmat(:, :)/twopi
CALL dbcsr_iterator_start(iter, matrix_s(1)%matrix)
DO WHILE (dbcsr_iterator_blocks_left(iter))
NULLIFY (s_block, d_block)
CALL dbcsr_iterator_next_block(iter, irow, icol, s_block, blk)
ria = particle_set(irow)%r
rib = particle_set(icol)%r
DO idir = 1, 3
kvec(:) = twopi*cell%h_inv(idir, :)
dd = SUM(kvec(:)*ria(:))
zdeta = CMPLX(COS(dd), SIN(dd), KIND=dp)
fdir = AIMAG(LOG(zdeta))
dd = SUM(kvec(:)*rib(:))
zdeta = CMPLX(COS(dd), SIN(dd), KIND=dp)
fdir = fdir + AIMAG(LOG(zdeta))
CALL dbcsr_get_block_p(matrix=dipmat(idir)%matrix, &
row=irow, col=icol, BLOCK=d_block, found=found)
CPASSERT(found)
d_block = d_block + 0.5_dp*fdir*s_block
END DO
ENDDO
CALL dbcsr_iterator_stop(iter)
! Compute the derivative and add the result to mo_derivatives
DO ispin = 1, dft_control%nspins ! spin
CALL get_mo_set(mo_set=mos(ispin)%mo_set, mo_coeff=mo_coeff, nmo=nmo)
DO i = 1, 3
CALL cp_dbcsr_sm_fm_multiply(dipmat(i)%matrix, mo_coeff, &
dBerry_psi0(i, ispin)%matrix, ncol=nmo)
ENDDO !x/y/z-direction
END DO
DO i = 1, 3
CALL dbcsr_deallocate_matrix(dipmat(i)%matrix)
END DO
DEALLOCATE (dipmat)
ENDIF ! do_raman
CALL timestop(handle)
END SUBROUTINE polar_tb_operators_berry
! **************************************************************************************************
!> \brief Calculate the Berry phase operator in the AO basis and
!> then the derivative of the Berry phase operator with respect to
@ -895,6 +1008,97 @@ CONTAINS
END SUBROUTINE polar_operators_local
! **************************************************************************************************
!> \brief Calculate the local dipole operator in the AO basis
!> afterwards multiply with the ground state MO coefficients
!>
!> \param qs_env ...
!> \par History
!> 01.2013 created [SL]
!> 06.2018 polar_env integrated into qs_env (MK)
!> 08.2020 TB version (JHU)
!> \author SL
! **************************************************************************************************
SUBROUTINE polar_tb_operators_local(qs_env)
TYPE(qs_environment_type), POINTER :: qs_env
CHARACTER(LEN=*), PARAMETER :: routineN = 'polar_tb_operators_local'
INTEGER :: blk, handle, i, icol, irow, ispin, nmo, &
nspins
LOGICAL :: do_raman, found
REAL(dp) :: fdir
REAL(dp), DIMENSION(3) :: ria, rib
REAL(dp), DIMENSION(:, :), POINTER :: d_block, s_block
TYPE(cell_type), POINTER :: cell
TYPE(cp_fm_p_type), DIMENSION(:, :), POINTER :: dBerry_psi0
TYPE(cp_fm_type), POINTER :: mo_coeff
TYPE(dbcsr_iterator_type) :: iter
TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: dipmat, matrix_s
TYPE(dft_control_type), POINTER :: dft_control
TYPE(mo_set_p_type), DIMENSION(:), POINTER :: mos
TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
TYPE(polar_env_type), POINTER :: polar_env
CALL timeset(routineN, handle)
CALL get_qs_env(qs_env=qs_env, dft_control=dft_control, &
cell=cell, particle_set=particle_set, &
polar_env=polar_env, mos=mos, matrix_s=matrix_s)
nspins = dft_control%nspins
CALL get_polar_env(polar_env=polar_env, &
do_raman=do_raman, &
dBerry_psi0=dBerry_psi0)
IF (do_raman) THEN
ALLOCATE (dipmat(3))
DO i = 1, 3
ALLOCATE (dipmat(i)%matrix)
CALL dbcsr_copy(dipmat(i)%matrix, matrix_s(1)%matrix, 'dipole')
END DO
CALL dbcsr_iterator_start(iter, matrix_s(1)%matrix)
DO WHILE (dbcsr_iterator_blocks_left(iter))
NULLIFY (s_block, d_block)
CALL dbcsr_iterator_next_block(iter, irow, icol, s_block, blk)
ria = particle_set(irow)%r
ria = pbc(ria, cell)
rib = particle_set(icol)%r
rib = pbc(rib, cell)
DO i = 1, 3
CALL dbcsr_get_block_p(matrix=dipmat(i)%matrix, &
row=irow, col=icol, BLOCK=d_block, found=found)
CPASSERT(found)
fdir = 0.5_dp*(ria(i) + rib(i))
d_block = s_block*fdir
END DO
ENDDO
CALL dbcsr_iterator_stop(iter)
! Compute the derivative and add the result to mo_derivatives
DO ispin = 1, dft_control%nspins ! spin
CALL get_mo_set(mo_set=mos(ispin)%mo_set, mo_coeff=mo_coeff, nmo=nmo)
DO i = 1, 3
CALL cp_dbcsr_sm_fm_multiply(dipmat(i)%matrix, mo_coeff, &
dBerry_psi0(i, ispin)%matrix, ncol=nmo)
ENDDO !x/y/z-direction
END DO
DO i = 1, 3
CALL dbcsr_deallocate_matrix(dipmat(i)%matrix)
END DO
DEALLOCATE (dipmat)
ENDIF ! do_raman
CALL timestop(handle)
END SUBROUTINE polar_tb_operators_local
! **************************************************************************************************
!> \brief ...
!> \param a ...

8
src/qs_scf_post_tb.F
View file

@ -734,8 +734,8 @@ CONTAINS
ggamma = ggamma*zphase
IF (ALL(REAL(ggamma, KIND=dp) /= 0.0_dp)) THEN
tmp = AIMAG(ggamma)/REAL(ggamma, KIND=dp)
ci = ATAN(tmp)
dci = (1.0_dp/(1.0_dp + tmp**2))* &
ci = -ATAN(tmp)
dci = -(1.0_dp/(1.0_dp + tmp**2))* &
(AIMAG(dggamma)*REAL(ggamma, KIND=dp) - AIMAG(ggamma)*REAL(dggamma, KIND=dp))/(REAL(ggamma, KIND=dp))**2
dipole = MATMUL(cell%hmat, ci)/twopi
dipole_deriv = MATMUL(cell%hmat, dci)/twopi
@ -746,8 +746,8 @@ CONTAINS
! no pbc(particle_set(i)%r(:),cell) so that the total dipole is the sum of the molecular dipoles
ria = particle_set(i)%r(:)
q = charges(i)
dipole = dipole - q*(ria - rcc)
dipole_deriv(:) = dipole_deriv(:) - q*(particle_set(i)%v(:) - drcc)
dipole = dipole + q*(ria - rcc)
dipole_deriv(:) = dipole_deriv(:) + q*(particle_set(i)%v(:) - drcc)
END DO
END IF
CALL cp_results_erase(results=results, description=description)

8
src/xtb_ehess.F
View file

@ -220,7 +220,7 @@ CONTAINS
IF (do_ewald) THEN
! add self charge interaction and background charge contribution
gmcharge(:, 1) = gmcharge(:, 1) - 2._dp*alpha*oorootpi*mcharge(:)
gmcharge(:, 1) = gmcharge(:, 1) - 2._dp*alpha*oorootpi*mcharge1(:)
IF (ANY(periodic(:) == 1)) THEN
gmcharge(:, 1) = gmcharge(:, 1) - pi/alpha**2/deth
END IF
@ -250,10 +250,10 @@ CONTAINS
DO j = 1, nj
la = laoa(i) + 1
lb = laob(j) + 1
gcij(i, j) = 0.5_dp*(gchrg(irow, la, 1) + gchrg(icol, lb, 1))
gcij(i, j) = gchrg(irow, la, 1) + gchrg(icol, lb, 1)
END DO
END DO
gmij = 0.5_dp*(gmcharge(irow, 1) + gmcharge(icol, 1))
gmij = gmcharge(irow, 1) + gmcharge(icol, 1)
DO is = 1, SIZE(ks_matrix)
NULLIFY (ksblock)
CALL dbcsr_get_block_p(matrix=ks_matrix(is)%matrix, &
@ -335,7 +335,7 @@ CONTAINS
CALL dbcsr_get_block_p(matrix=ks_matrix(is)%matrix, &
row=irow, col=icol, block=ksblock, found=found)
CPASSERT(found)
ksblock = ksblock + 0.5_dp*gmij*sblock
ksblock = ksblock + gmij*sblock
END DO
ENDDO
CALL dbcsr_iterator_stop(iter)

21
src/xtb_matrices.F
View file

@ -959,7 +959,7 @@ CONTAINS
nimg, nkind, ns, nsgf, nspins
INTEGER, DIMENSION(25) :: lao
INTEGER, DIMENSION(5) :: occ
LOGICAL :: pass_check
LOGICAL :: do_efield, pass_check
REAL(KIND=dp) :: achrg, chmax, pc_ener, qmmm_el
REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: mcharge
REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: aocg, charges
@ -1009,6 +1009,7 @@ CONTAINS
energy%hartree = 0.0_dp
energy%qmmm_el = 0.0_dp
energy%efield = 0.0_dp
scf_section => section_vals_get_subs_vals(qs_env%input, "DFT%SCF")
nspins = dft_control%nspins
@ -1024,7 +1025,14 @@ CONTAINS
END DO
END DO
IF (dft_control%qs_control%xtb_control%coulomb_interaction) THEN
IF (dft_control%apply_period_efield .OR. dft_control%apply_efield .OR. &
dft_control%apply_efield_field) THEN
do_efield = .TRUE.
ELSE
do_efield = .FALSE.
END IF
IF (dft_control%qs_control%xtb_control%coulomb_interaction .OR. do_efield) THEN
! Mulliken charges
CALL get_qs_env(qs_env=qs_env, particle_set=particle_set, matrix_s_kp=matrix_s)
CALL qs_rho_get(rho, rho_ao_kp=matrix_p)
@ -1056,7 +1064,6 @@ CONTAINS
END DO
END DO
DEALLOCATE (aocg)
! charge mixing
IF (dft_control%qs_control%do_ls_scf) THEN
!
@ -1069,12 +1076,18 @@ CONTAINS
DO iatom = 1, natom
mcharge(iatom) = SUM(charges(iatom, :))
END DO
END IF
IF (dft_control%qs_control%xtb_control%coulomb_interaction) THEN
CALL build_xtb_coulomb(qs_env, ks_matrix, rho, charges, mcharge, energy, &
calculate_forces, just_energy)
END IF
IF (do_efield) THEN
CALL efield_tb_matrix(qs_env, ks_matrix, rho, mcharge, energy, calculate_forces, just_energy)
END IF
IF (dft_control%qs_control%xtb_control%coulomb_interaction) THEN
IF (dft_control%qs_control%xtb_control%check_atomic_charges) THEN
pass_check = .TRUE.
DO ikind = 1, nkind
@ -1100,7 +1113,9 @@ CONTAINS
CPABORT("xTB Charges")
END IF
END IF
END IF
IF (dft_control%qs_control%xtb_control%coulomb_interaction .OR. do_efield) THEN
DEALLOCATE (mcharge, charges)
END IF

10
tests/DFTB/regtest-debug/TEST_FILES Normal file
View file

@ -0,0 +1,10 @@
# runs are executed in the same order as in this file
# the second field tells which test should be run in order to compare with the last available output
# e.g. 0 means do not compare anything, running is enough
# 1 compares the last total energy in the file
# for details see cp2k/tools/do_regtest
ch2o_t01.inp 86 1.0E-12 0.712276774819E+00
ch2o_t02.inp 86 1.0E-12 0.712276774819E+00
ch2o_t03.inp 86 1.0E-12 0.755534217819E+00
ch2o_t04.inp 86 1.0E-12 0.718756134707E+00
#EOF

59
tests/DFTB/regtest-debug/ch2o_t01.inp Normal file
View file

@ -0,0 +1,59 @@
&FORCE_EVAL
&DFT
&QS
METHOD DFTB
&DFTB
SELF_CONSISTENT T
DISPERSION F
ORTHOGONAL_BASIS F
DO_EWALD F
&PARAMETER
PARAM_FILE_PATH DFTB/scc
PARAM_FILE_NAME scc_parameter
&END PARAMETER
&END DFTB
&END QS
&SCF
SCF_GUESS MOPAC
MAX_SCF 100
EPS_SCF 1.e-8
&MIXING
METHOD DIRECT_P_MIXING
ALPHA 0.2
&END
&END SCF
&EFIELD
&END
&PRINT
&MOMENTS ON
PERIODIC .FALSE.
REFERENCE COM
&END
&END
&END DFT
&SUBSYS
&CELL
ABC 20.0 20.0 20.0
PERIODIC NONE
&END CELL
&COORD
O 0.051368 0.000000 0.000000
C 1.278612 0.000000 0.000000
H 1.870460 0.939607 0.000000
H 1.870460 -0.939607 0.000000
&END COORD
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PROJECT CH2O
RUN_TYPE DEBUG
PRINT_LEVEL LOW
&END GLOBAL
&DEBUG
DEBUG_FORCES F
DEBUG_STRESS_TENSOR F
DEBUG_DIPOLE T
DEBUG_POLARIZABILITY F
STOP_ON_MISMATCH T
DE 0.0002
&END

59
tests/DFTB/regtest-debug/ch2o_t02.inp Normal file
View file

@ -0,0 +1,59 @@
&FORCE_EVAL
&DFT
&QS
METHOD DFTB
&DFTB
SELF_CONSISTENT T
DISPERSION F
ORTHOGONAL_BASIS F
DO_EWALD F
&PARAMETER
PARAM_FILE_PATH DFTB/scc
PARAM_FILE_NAME scc_parameter
&END PARAMETER
&END DFTB
&END QS
&SCF
SCF_GUESS MOPAC
MAX_SCF 100
EPS_SCF 1.e-8
&MIXING
METHOD DIRECT_P_MIXING
ALPHA 0.2
&END
&END SCF
&EFIELD
&END
&PRINT
&MOMENTS ON
PERIODIC .TRUE.
REFERENCE COM
&END
&END
&END DFT
&SUBSYS
&CELL
ABC 20.0 20.0 20.0
PERIODIC NONE
&END CELL
&COORD
O 0.051368 0.000000 0.000000
C 1.278612 0.000000 0.000000
H 1.870460 0.939607 0.000000
H 1.870460 -0.939607 0.000000
&END COORD
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PROJECT CH2O
RUN_TYPE DEBUG
PRINT_LEVEL LOW
&END GLOBAL
&DEBUG
DEBUG_FORCES F
DEBUG_STRESS_TENSOR F
DEBUG_DIPOLE T
DEBUG_POLARIZABILITY F
STOP_ON_MISMATCH T
DE 0.0002
&END

65
tests/DFTB/regtest-debug/ch2o_t03.inp Normal file
View file

@ -0,0 +1,65 @@
&FORCE_EVAL
&DFT
&QS
METHOD DFTB
&DFTB
SELF_CONSISTENT T
DISPERSION F
ORTHOGONAL_BASIS F
DO_EWALD T
&PARAMETER
PARAM_FILE_PATH DFTB/scc
PARAM_FILE_NAME scc_parameter
&END PARAMETER
&END DFTB
&END QS
&POISSON
&EWALD
EWALD_TYPE SPME
ALPHA 0.35
GMAX 25
&END EWALD
&END POISSON
&SCF
SCF_GUESS MOPAC
MAX_SCF 100
EPS_SCF 1.e-8
&MIXING
METHOD DIRECT_P_MIXING
ALPHA 0.2
&END
&END SCF
&EFIELD
&END
&PRINT
&MOMENTS ON
PERIODIC .TRUE.
REFERENCE COM
&END
&END
&END DFT
&SUBSYS
&CELL
ABC 5.0 5.0 5.0
&END CELL
&COORD
O 0.051368 0.000000 0.000000
C 1.278612 0.000000 0.000000
H 1.870460 0.939607 0.000000
H 1.870460 -0.939607 0.000000
&END COORD
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PROJECT CH2O
RUN_TYPE DEBUG
PRINT_LEVEL LOW
&END GLOBAL
&DEBUG
DEBUG_FORCES F
DEBUG_STRESS_TENSOR F
DEBUG_DIPOLE T
DEBUG_POLARIZABILITY F
STOP_ON_MISMATCH T
DE 0.0002
&END

66
tests/DFTB/regtest-debug/ch2o_t04.inp Normal file
View file

@ -0,0 +1,66 @@
&FORCE_EVAL
&DFT
&QS
METHOD DFTB
&DFTB
SELF_CONSISTENT T
DISPERSION F
ORTHOGONAL_BASIS F
DO_EWALD T
&PARAMETER
PARAM_FILE_PATH DFTB/scc
PARAM_FILE_NAME scc_parameter
&END PARAMETER
&END DFTB
&END QS
&POISSON
&EWALD
EWALD_TYPE SPME
ALPHA 0.35
GMAX 25
&END EWALD
&END POISSON
&SCF
SCF_GUESS MOPAC
MAX_SCF 100
EPS_SCF 1.e-8
&MIXING
METHOD DIRECT_P_MIXING
ALPHA 0.2
&END
&END SCF
&EFIELD
&END
&PRINT
&MOMENTS ON
PERIODIC .TRUE.
REFERENCE COM
&END
&END
&END DFT
&SUBSYS
&CELL
ABC 10.0 10.0 10.0
PERIODIC NONE
&END CELL
&COORD
O 0.051368 0.000000 0.000000
C 1.278612 0.000000 0.000000
H 1.870460 0.939607 0.000000
H 1.870460 -0.939607 0.000000
&END COORD
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PROJECT CH2O
RUN_TYPE DEBUG
PRINT_LEVEL LOW
&END GLOBAL
&DEBUG
DEBUG_FORCES F
DEBUG_STRESS_TENSOR F
DEBUG_DIPOLE T
DEBUG_POLARIZABILITY F
STOP_ON_MISMATCH T
DE 0.0002
&END

4
tests/QS/regtest-polar/TEST_FILES
View file

@ -7,7 +7,7 @@ h2o_LRraman.inp 60 2e-05
h2o_LRraman_loc.inp 60 2e-05 0.00915
h2o_LRraman_noort.inp 60 2e-05 0.02330
H2O_md_polar.inp 60 4e-04 0.63555
xTB_LRraman.inp 60 2e-05 0.00624
xTB_LRraman_loc.inp 60 2e-05 0.00868
xTB_LRraman.inp 60 2e-05 0.80485
xTB_LRraman_loc.inp 60 2e-05 0.80485
h2o_LRraman_LRI.inp 60 2e-05 0.00426
#EOF

6
tests/QS/regtest-polar/xTB_LRraman.inp
View file

@ -29,9 +29,9 @@
&END CELL
&COORD
UNIT bohr
O 0.000000 0.000000 0.224953
H 0.000000 1.451310 -0.899812
H 0.000000 -1.451310 -0.899812
O 0.000000 0.224953 0.000000
H 1.451310 -0.899812 0.000000
H -1.451310 -0.899812 0.000000
&END COORD
&END SUBSYS
&END FORCE_EVAL

6
tests/QS/regtest-polar/xTB_LRraman_loc.inp
View file

@ -30,9 +30,9 @@
&END CELL
&COORD
UNIT bohr
O 0.000000 0.000000 0.224953
H 0.000000 1.451310 -0.899812
H 0.000000 -1.451310 -0.899812
O 0.000000 0.000000 0.224953
H 1.451310 0.000000 -0.899812
H -1.451310 0.000000 -0.899812
&END COORD
&END SUBSYS
&END FORCE_EVAL

2
tests/TEST_DIRS
View file

@ -28,6 +28,7 @@ xTB/regtest-2
xTB/regtest-3
xTB/regtest-4
xTB/regtest-5
xTB/regtest-debug
QS/regtest-almo-strong
QS/regtest-elpa-2 elpa
QS/regtest-cdft-5
@ -62,6 +63,7 @@ QS/regtest-slab
ATOM/regtest-pseudo
DFTB/regtest-scc
DFTB/regtest-scc-2
DFTB/regtest-debug
QS/regtest-gpw-3
QS/regtest-ot
QS/regtest-gpw-1 libint

12
tests/xTB/regtest-debug/TEST_FILES Normal file
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@ -0,0 +1,12 @@
# runs are executed in the same order as in this file
# the second field tells which test should be run in order to compare with the last available output
# e.g. 0 means do not compare anything, running is enough
# 1 compares the last total energy in the file
# for details see cp2k/tools/do_regtest
ch2o_t01.inp 86 1.0E-12 0.108915750509E+01
ch2o_t02.inp 86 1.0E-12 0.108915750509E+01
ch2o_t03.inp 86 1.0E-12 0.114591982142E+01
ch2o_t04.inp 86 1.0E-12 0.109829662200E+01
ch2o_t05.inp 87 1.0E-12 0.226843652140E+02
ch2o_t06.inp 87 1.0E-12 0.230117849452E+02
#EOF

51
tests/xTB/regtest-debug/ch2o_t01.inp Normal file
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@ -0,0 +1,51 @@
&FORCE_EVAL
&DFT
&QS
METHOD xTB
&xTB
&END XTB
&END QS
&SCF
SCF_GUESS MOPAC
MAX_SCF 100
EPS_SCF 1.e-8
&MIXING
METHOD DIRECT_P_MIXING
ALPHA 0.2
&END
&END SCF
&EFIELD
&END
&PRINT
&MOMENTS ON
PERIODIC .FALSE.
REFERENCE COM
&END
&END
&END DFT
&SUBSYS
&CELL
ABC 20.0 20.0 20.0
PERIODIC NONE
&END CELL
&COORD
O 0.051368 0.000000 0.000000
C 1.278612 0.000000 0.000000
H 1.870460 0.939607 0.000000
H 1.870460 -0.939607 0.000000
&END COORD
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PROJECT CH2O
RUN_TYPE DEBUG
PRINT_LEVEL LOW
&END GLOBAL
&DEBUG
DEBUG_FORCES F
DEBUG_STRESS_TENSOR F
DEBUG_DIPOLE T
DEBUG_POLARIZABILITY F
STOP_ON_MISMATCH T
DE 0.0002
&END

51
tests/xTB/regtest-debug/ch2o_t02.inp Normal file
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@ -0,0 +1,51 @@
&FORCE_EVAL
&DFT
&QS
METHOD xTB
&xTB
&END XTB
&END QS
&SCF
SCF_GUESS MOPAC
MAX_SCF 100
EPS_SCF 1.e-8
&MIXING
METHOD DIRECT_P_MIXING
ALPHA 0.2
&END
&END SCF
&EFIELD
&END
&PRINT
&MOMENTS ON
PERIODIC .TRUE.
REFERENCE COM
&END
&END
&END DFT
&SUBSYS
&CELL
ABC 20.0 20.0 20.0
PERIODIC NONE
&END CELL
&COORD
O 0.051368 0.000000 0.000000
C 1.278612 0.000000 0.000000
H 1.870460 0.939607 0.000000
H 1.870460 -0.939607 0.000000
&END COORD
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PROJECT CH2O
RUN_TYPE DEBUG
PRINT_LEVEL LOW
&END GLOBAL
&DEBUG
DEBUG_FORCES F
DEBUG_STRESS_TENSOR F
DEBUG_DIPOLE T
DEBUG_POLARIZABILITY F
STOP_ON_MISMATCH T
DE 0.0002
&END

51
tests/xTB/regtest-debug/ch2o_t03.inp Normal file
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@ -0,0 +1,51 @@
&FORCE_EVAL
&DFT
&QS
METHOD xTB
&xTB
DO_EWALD T
&END XTB
&END QS
&SCF
SCF_GUESS MOPAC
MAX_SCF 100
EPS_SCF 1.e-8
&MIXING
METHOD DIRECT_P_MIXING
ALPHA 0.2
&END
&END SCF
&EFIELD
&END
&PRINT
&MOMENTS ON
PERIODIC .TRUE.
REFERENCE COM
&END
&END
&END DFT
&SUBSYS
&CELL
ABC 5.0 5.0 5.0
&END CELL
&COORD
O 0.051368 0.000000 0.000000
C 1.278612 0.000000 0.000000
H 1.870460 0.939607 0.000000
H 1.870460 -0.939607 0.000000
&END COORD
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PROJECT CH2O
RUN_TYPE DEBUG
PRINT_LEVEL LOW
&END GLOBAL
&DEBUG
DEBUG_FORCES F
DEBUG_STRESS_TENSOR F
DEBUG_DIPOLE T
DEBUG_POLARIZABILITY F
STOP_ON_MISMATCH T
DE 0.0002
&END

52
tests/xTB/regtest-debug/ch2o_t04.inp Normal file
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@ -0,0 +1,52 @@
&FORCE_EVAL
&DFT
&QS
METHOD xTB
&xTB
DO_EWALD T
&END XTB
&END QS
&SCF
SCF_GUESS MOPAC
MAX_SCF 100
EPS_SCF 1.e-8
&MIXING
METHOD DIRECT_P_MIXING
ALPHA 0.2
&END
&END SCF
&EFIELD
&END
&PRINT
&MOMENTS ON
PERIODIC .TRUE.
REFERENCE COM
&END
&END
&END DFT
&SUBSYS
&CELL
ABC 10.0 10.0 10.0
PERIODIC NONE
&END CELL
&COORD
O 0.051368 0.000000 0.000000
C 1.278612 0.000000 0.000000
H 1.870460 0.939607 0.000000
H 1.870460 -0.939607 0.000000
&END COORD
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PROJECT CH2O
RUN_TYPE DEBUG
PRINT_LEVEL LOW
&END GLOBAL
&DEBUG
DEBUG_FORCES F
DEBUG_STRESS_TENSOR F
DEBUG_DIPOLE T
DEBUG_POLARIZABILITY F
STOP_ON_MISMATCH T
DE 0.0002
&END

61
tests/xTB/regtest-debug/ch2o_t05.inp Normal file
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@ -0,0 +1,61 @@
&FORCE_EVAL
&DFT
&QS
METHOD xTB
&xTB
&END XTB
&END QS
&SCF
SCF_GUESS MOPAC
MAX_SCF 100
EPS_SCF 1.e-8
&MIXING
METHOD DIRECT_P_MIXING
ALPHA 0.2
&END
&END SCF
&EFIELD
&END
&PRINT
&MOMENTS ON
PERIODIC F
REFERENCE COM
&END
&END
&END DFT
&PROPERTIES
&LINRES
PRECONDITIONER FULL_ALL
EPS 1.e-10
&POLAR
DO_RAMAN T
PERIODIC_DIPOLE_OPERATOR F
&END
&END
&END
&SUBSYS
&CELL
ABC 20.0 20.0 20.0
PERIODIC NONE
&END CELL
&COORD
O 0.051368 0.000000 0.000000
C 1.278612 0.000000 0.000000
H 1.870460 0.939607 0.000000
H 1.870460 -0.939607 0.000000
&END COORD
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PROJECT CH2O
RUN_TYPE DEBUG
PRINT_LEVEL LOW
&END GLOBAL
&DEBUG
DEBUG_FORCES F
DEBUG_STRESS_TENSOR F
DEBUG_DIPOLE F
DEBUG_POLARIZABILITY T
STOP_ON_MISMATCH T
DE 0.0002
&END

61
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@ -0,0 +1,61 @@
&FORCE_EVAL
&DFT
&QS
METHOD xTB
&xTB
DO_EWALD T
&END XTB
&END QS
&SCF
SCF_GUESS MOPAC
MAX_SCF 100
EPS_SCF 1.e-8
&MIXING
METHOD DIRECT_P_MIXING
ALPHA 0.2
&END
&END SCF
&EFIELD
&END
&PRINT
&MOMENTS ON
PERIODIC T
REFERENCE COM
&END
&END
&END DFT
&PROPERTIES
&LINRES
PRECONDITIONER FULL_ALL
EPS 1.e-10
&POLAR
DO_RAMAN T
PERIODIC_DIPOLE_OPERATOR T
&END
&END
&END
&SUBSYS
&CELL
ABC 8.0 8.0 8.0
&END CELL
&COORD
O 0.051368 0.000000 0.000000
C 1.278612 0.000000 0.000000
H 1.870460 0.939607 0.000000
H 1.870460 -0.939607 0.000000
&END COORD
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PROJECT CH2O
RUN_TYPE DEBUG
PRINT_LEVEL LOW
&END GLOBAL
&DEBUG
DEBUG_FORCES F
DEBUG_STRESS_TENSOR F
DEBUG_DIPOLE F
DEBUG_POLARIZABILITY T
STOP_ON_MISMATCH T
DE 0.0002
&END