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Jvp gfn1 period (#4209)

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Co-authored-by: Johann Pototschnig <j.pototschnig@hzdr.de>
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Johann Potot. 2025-05-19 21:03:49 +02:00 • committed by GitHub
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11 changed files with 240 additions and 201 deletions
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19
src/common/bibliography.F
View file

@ -76,8 +76,8 @@ MODULE bibliography
Stoychev2016, Futera2017, Bailey2006, Papior2017, Lehtola2018, &
Brieuc2016, Barca2018, Scheiber2018, Huang2011, Heaton_Burgess2007, &
Schuett2018, Holmberg2018, Togo2018, Staub2019, Grimme2013, Grimme2016, &
Grimme2017, Kondov2007, Clabaut2020, Clabaut2021, &
Ren2011, Ren2013, Cohen2000, Rogers2002, Filippetti2000, &
Grimme2017, Asgeirsson2017, Bannwarth2019, Kondov2007, Clabaut2020, &
Clabaut2021, Ren2011, Ren2013, Cohen2000, Rogers2002, Filippetti2000, &
Limpanuparb2011, Martin2003, Yin2017, Goerigk2017, &
Wilhelm2016a, Wilhelm2016b, Wilhelm2017, Wilhelm2018, Wilhelm2021, Lass2018, &
cp2kqs2020, Behler2007, Behler2011, Schran2020a, Schran2020b, &
@ -734,6 +734,21 @@ CONTAINS
source="J. Chem. Theory Comput.", volume="13", pages="1989", &
year=2017, doi="10.1021/acs.jctc.7b00118")
CALL add_reference(key=Asgeirsson2017, &
authors=s2a("V. Asgeirsson", "C. A. Bauer", "S. Grimme"), &
title="Quantum chemical calculation of electron ionization mass spectra "// &
"for general organic and inorganic molecules", &
source="Chem. Sci.", volume="8", pages="4879-4895", &
year=2017, doi="10.1039/C7SC00601B")
CALL add_reference(key=Bannwarth2019, &
authors=s2a("C. Bannwarth", "S. Ehlert", "S. Grimme"), &
title="GFN2-xTB--An Accurate and Broadly Parametrized Self-Consistent "// &
"Tight-Binding Quantum Chemical Method with Multipole Electrostatics "// &
"and Density-Dependent Dispersion Contributions", &
source="J. Chem. Theory Comput.", volume="15", pages="1652-1671", &
year=2019, doi="10.1021/acs.jctc.8b01176")
CALL add_reference(key=Branduardi2007, &
authors=s2a("D. Branduardi", "F. L. Gervasio", "M. Parrinello"), &
title="From A to B in free energy space", &

15
src/cp_control_utils.F
View file

@ -10,11 +10,11 @@
! **************************************************************************************************
MODULE cp_control_utils
USE bibliography, ONLY: &
Andreussi2012, Dewar1977, Dewar1985, Elstner1998, Fattebert2002, Grimme2017, Hu2007, &
Krack2000, Lippert1997, Lippert1999, Porezag1995, Pracht2019, Repasky2002, Rocha2006, &
Schenter2008, Seifert1996, Souza2002, Stengel2009, Stewart1989, Stewart2007, Thiel1992, &
Umari2002, VanVoorhis2015, VandeVondele2005a, VandeVondele2005b, Yin2017, Zhechkov2005, &
cite_reference
Andreussi2012, Asgeirsson2017, Bannwarth2019, Caldeweyher2017, Caldeweyher2020, Dewar1977, &
Dewar1985, Elstner1998, Fattebert2002, Grimme2017, Hu2007, Krack2000, Lippert1997, &
Lippert1999, Porezag1995, Pracht2019, Repasky2002, Rocha2006, Schenter2008, Seifert1996, &
Souza2002, Stengel2009, Stewart1989, Stewart2007, Thiel1992, Umari2002, VanVoorhis2015, &
VandeVondele2005a, VandeVondele2005b, Yin2017, Zhechkov2005, cite_reference
USE cp_control_types, ONLY: &
admm_control_create, admm_control_type, ddapc_control_create, ddapc_restraint_type, &
dft_control_create, dft_control_type, efield_type, expot_control_create, &
@ -1605,6 +1605,11 @@ CONTAINS
CALL section_vals_val_get(xtb_tblite, "METHOD", &
i_val=qs_control%xtb_control%tblite_method)
IF (qs_control%xtb_control%do_tblite) THEN
CALL cite_reference(Caldeweyher2017)
CALL cite_reference(Caldeweyher2020)
CALL cite_reference(Asgeirsson2017)
CALL cite_reference(Grimme2017)
CALL cite_reference(Bannwarth2019)
!Ewald sum included in tblite
qs_control%xtb_control%do_ewald = .FALSE.
END IF

12
src/input_cp2k_tb.F
View file

@ -12,12 +12,9 @@
!> \author fawzi
! **************************************************************************************************
MODULE input_cp2k_tb
USE bibliography, ONLY: Elstner1998,&
Grimme2017,&
Hu2007,&
Porezag1995,&
Seifert1996,&
Zhechkov2005
USE bibliography, ONLY: &
Asgeirsson2017, Bannwarth2019, Caldeweyher2017, Caldeweyher2020, Elstner1998, Grimme2017, &
Hu2007, Porezag1995, Seifert1996, Zhechkov2005
USE eeq_input, ONLY: create_eeq_control_section
USE input_constants, ONLY: dispersion_d2,&
dispersion_d3,&
@ -559,7 +556,8 @@ CONTAINS
CPASSERT(.NOT. ASSOCIATED(section))
CALL section_create(section, __LOCATION__, name="TBLITE", &
description="Section used to specify options for an xTB computation using tblite.", &
n_keywords=1, n_subsections=0, repeats=.FALSE.)
n_keywords=1, n_subsections=0, repeats=.FALSE., citations=(/Caldeweyher2017, Caldeweyher2020, &
Asgeirsson2017, Grimme2017, Bannwarth2019/))
NULLIFY (keyword)
CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &

42
src/qs_scf_output.F
View file

@ -669,27 +669,37 @@ CONTAINS
WRITE (UNIT=output_unit, FMT="(T3,A,T56,F25.14)") &
"Electric field interaction energy: ", energy%efield
ELSEIF (dft_control%qs_control%xtb) THEN
IF (dft_control%qs_control%xtb_control%gfn_type == 0) THEN
IF (dft_control%qs_control%xtb_control%do_tblite) THEN
WRITE (UNIT=output_unit, FMT="(/,(T3,A,T56,F25.14))") &
"Core Hamiltonian energy: ", energy%core, &
"Repulsive potential energy: ", energy%repulsive, &
"SRB Correction energy: ", energy%srb, &
"Charge equilibration energy: ", energy%eeq, &
"Dispersion energy: ", energy%dispersion
ELSEIF (dft_control%qs_control%xtb_control%gfn_type == 1) THEN
WRITE (UNIT=output_unit, FMT="(/,(T3,A,T56,F25.14))") &
"Core Hamiltonian energy: ", energy%core, &
"Repulsive potential energy: ", energy%repulsive, &
"Electronic energy: ", energy%hartree, &
"DFTB3 3rd order energy: ", energy%dftb3, &
"Dispersion energy: ", energy%dispersion
IF (dft_control%qs_control%xtb_control%xb_interaction) &
WRITE (UNIT=output_unit, FMT="(T3,A,T56,F25.14)") &
"Electrostatic energy: ", energy%el_stat, &
"Non-self consistent dispersion energy: ", energy%dispersion, &
"Self-consistent dispersion energy: ", energy%dispersion_sc, &
"Correction for halogen bonding: ", energy%xtb_xb_inter
ELSEIF (dft_control%qs_control%xtb_control%gfn_type == 2) THEN
CPABORT("gfn_typ 2 NYA")
ELSE
CPABORT("invalid gfn_typ")
IF (dft_control%qs_control%xtb_control%gfn_type == 0) THEN
WRITE (UNIT=output_unit, FMT="(/,(T3,A,T56,F25.14))") &
"Core Hamiltonian energy: ", energy%core, &
"Repulsive potential energy: ", energy%repulsive, &
"SRB Correction energy: ", energy%srb, &
"Charge equilibration energy: ", energy%eeq, &
"Dispersion energy: ", energy%dispersion
ELSEIF (dft_control%qs_control%xtb_control%gfn_type == 1) THEN
WRITE (UNIT=output_unit, FMT="(/,(T3,A,T56,F25.14))") &
"Core Hamiltonian energy: ", energy%core, &
"Repulsive potential energy: ", energy%repulsive, &
"Electronic energy: ", energy%hartree, &
"DFTB3 3rd order energy: ", energy%dftb3, &
"Dispersion energy: ", energy%dispersion
IF (dft_control%qs_control%xtb_control%xb_interaction) &
WRITE (UNIT=output_unit, FMT="(T3,A,T56,F25.14)") &
"Correction for halogen bonding: ", energy%xtb_xb_inter
ELSEIF (dft_control%qs_control%xtb_control%gfn_type == 2) THEN
CPABORT("gfn_typ 2 NYA")
ELSE
CPABORT("invalid gfn_typ")
END IF
END IF
IF (dft_control%qs_control%xtb_control%do_nonbonded) &
WRITE (UNIT=output_unit, FMT="(T3,A,T56,F25.14)") &

169
src/tblite_interface.F
View file

@ -176,7 +176,6 @@ CONTAINS
#if defined(__TBLITE)
REAL(KIND=dp), PARAMETER :: K2Eh = 3.16681156346E-06_dp
INTEGER, PARAMETER :: nSpin = 1 !number of spin channels
TYPE(scf_info) :: info
@ -187,7 +186,7 @@ CONTAINS
IF (info%quadrupole > atom_resolved) &
CPABORT("tblite: no support shell resolved quadrupole moment")
CALL new_wavefunction(tb%wfn, tb%mol%nat, tb%calc%bas%nsh, tb%calc%bas%nao, nSpin, 0.0_dp*K2Eh)
CALL new_wavefunction(tb%wfn, tb%mol%nat, tb%calc%bas%nsh, tb%calc%bas%nao, nSpin, 0.0_dp)
CALL new_potential(tb%pot, tb%mol, tb%calc%bas, tb%wfn%nspin)
@ -632,11 +631,18 @@ CONTAINS
CALL get_iterator_info(nl_iterator, ikind=ikind, jkind=jkind, &
iatom=iatom, jatom=jatom, r=rij, cell=cell)
icol = MAX(iatom, jatom)
irow = MIN(iatom, jatom)
IF (icol == jatom) THEN
rij = -rij
i = ikind
ikind = jkind
jkind = i
END IF
dr = NORM2(rij(:))
ic = 1
icol = MAX(iatom, jatom)
irow = MIN(iatom, jatom)
NULLIFY (sblock)
CALL dbcsr_get_block_p(matrix=matrix_s(1, ic)%matrix, &
row=irow, col=icol, BLOCK=sblock, found=found)
@ -652,9 +658,9 @@ CONTAINS
IF (.NOT. ASSOCIATED(basis_set_a)) CYCLE
basis_set_b => basis_set_list(jkind)%gto_basis_set
IF (.NOT. ASSOCIATED(basis_set_b)) CYCLE
atom_a = atom_of_kind(iatom)
atom_b = atom_of_kind(jatom)
! basis ikind
atom_a = atom_of_kind(icol)
atom_b = atom_of_kind(irow)
! basis a
first_sgfa => basis_set_a%first_sgf
la_max => basis_set_a%lmax
la_min => basis_set_a%lmin
@ -665,7 +671,7 @@ CONTAINS
set_radius_a => basis_set_a%set_radius
scon_a => basis_set_a%scon
zeta => basis_set_a%zet
! basis jkind
! basis b
first_sgfb => basis_set_b%first_sgf
lb_max => basis_set_b%lmax
lb_min => basis_set_b%lmin
@ -724,18 +730,17 @@ CONTAINS
END DO
! update S matrix
IF (iatom <= jatom) THEN
IF (icol <= irow) THEN
sblock(:, :) = sblock(:, :) + sint(:, :, 1)
ELSE
sblock(:, :) = sblock(:, :) + TRANSPOSE(sint(:, :, 1))
END IF
! --------- Hamiltonian
IF (iatom == jatom) THEN
IF (icol == irow .AND. dr < 0.001_dp) THEN
!get diagonal F matrix from selfenergy
n1 = 0
DO ishell = 1, iatom - 1
DO ishell = 1, icol - 1
n1 = n1 + tb%calc%bas%nsh_at(ishell)
END DO
DO iset = 1, nseta
@ -749,13 +754,13 @@ CONTAINS
!get off-diagonal F matrix
rr = SQRT(dr/(h0%rad(jkind) + h0%rad(ikind)))
n1 = 0
DO ishell = 1, iatom - 1
DO ishell = 1, icol - 1
n1 = n1 + tb%calc%bas%nsh_at(ishell)
END DO
DO iset = 1, nseta
sgfa = first_sgfa(1, iset)
n2 = 0
DO jshell = 1, jatom - 1
DO jshell = 1, irow - 1
n2 = n2 + tb%calc%bas%nsh_at(jshell)
END DO
DO jset = 1, nsetb
@ -764,7 +769,6 @@ CONTAINS
*(1.0_dp + h0%shpoly(jset, jkind)*rr)
hij = 0.5_dp*(tb%selfenergy(n1 + iset) + tb%selfenergy(n2 + jset)) &
*h0%hscale(iset, jset, ikind, jkind)*shpoly
DO ia = sgfa, sgfa + nsgfa(iset) - 1
DO ib = sgfb, sgfb + nsgfb(jset) - 1
hint(ia, ib, 1) = hij*sint(ia, ib, 1)
@ -775,7 +779,7 @@ CONTAINS
END IF
! update F matrix
IF (iatom <= jatom) THEN
IF (icol <= irow) THEN
fblock(:, :) = fblock(:, :) + hint(:, :, 1)
ELSE
fblock(:, :) = fblock(:, :) + TRANSPOSE(hint(:, :, 1))
@ -1245,6 +1249,13 @@ CONTAINS
icol = MAX(iatom, jatom)
irow = MIN(iatom, jatom)
IF (icol == jatom) THEN
rij = -rij
i = ikind
ikind = jkind
jkind = i
END IF
ic = cell_to_index(cellind(1), cellind(2), cellind(3))
CPASSERT(ic > 0)
@ -1291,8 +1302,8 @@ CONTAINS
IF (ASSOCIATED(tb%dipbra)) THEN
CALL neighbor_list_iterator_create(nl_iterator, n_list)
DO WHILE (neighbor_list_iterate(nl_iterator) == 0)
CALL get_iterator_info(nl_iterator, ikind=ikind, jkind=jkind, &
iatom=iatom, jatom=jatom, r=rij, cell=cellind)
CALL get_iterator_info(nl_iterator, &
iatom=iatom, jatom=jatom, cell=cellind)
icol = MAX(iatom, jatom)
irow = MIN(iatom, jatom)
@ -1336,8 +1347,8 @@ CONTAINS
IF (ASSOCIATED(tb%quadbra)) THEN
CALL neighbor_list_iterator_create(nl_iterator, n_list)
DO WHILE (neighbor_list_iterate(nl_iterator) == 0)
CALL get_iterator_info(nl_iterator, ikind=ikind, jkind=jkind, &
iatom=iatom, jatom=jatom, r=rij, cell=cellind)
CALL get_iterator_info(nl_iterator, &
iatom=iatom, jatom=jatom, cell=cellind)
icol = MAX(iatom, jatom)
irow = MIN(iatom, jatom)
@ -1433,8 +1444,7 @@ CONTAINS
INTEGER :: ikind, jkind, iatom, jatom, icol, irow, iset, jset, ityp, jtyp
INTEGER :: nkind, natom, handle, nimg, i, inda, indb
INTEGER :: atom_a, atom_b, nseta, nsetb, ia, ib, ij
INTEGER, DIMENSION(3) :: cell
LOGICAL :: found, bra2ket
LOGICAL :: found
REAL(KIND=dp) :: r2
REAL(KIND=dp), DIMENSION(3) :: rij
INTEGER, DIMENSION(:), POINTER :: la_max, lb_max
@ -1518,20 +1528,22 @@ CONTAINS
CALL neighbor_list_iterator_create(nl_iterator, sab_orb)
DO WHILE (neighbor_list_iterate(nl_iterator) == 0)
CALL get_iterator_info(nl_iterator, ikind=ikind, jkind=jkind, &
iatom=iatom, jatom=jatom, r=rij, cell=cell)
iatom=iatom, jatom=jatom, r=rij)
r2 = SUM(rij(:)**2)
r2 = NORM2(rij(:))**2
icol = MAX(iatom, jatom)
irow = MIN(iatom, jatom)
IF (icol == iatom) THEN
bra2ket = .FALSE.
ELSE
bra2ket = .TRUE.
IF (icol == jatom) THEN
rij = -rij
i = ikind
ikind = jkind
jkind = i
END IF
ityp = tb%mol%id(iatom)
jtyp = tb%mol%id(jatom)
ityp = tb%mol%id(icol)
jtyp = tb%mol%id(irow)
NULLIFY (dip_bra1, dip_bra2, dip_bra3)
CALL dbcsr_get_block_p(matrix=tb%dipbra(1)%matrix, &
@ -1600,24 +1612,23 @@ CONTAINS
IF (.NOT. ASSOCIATED(basis_set_a)) CYCLE
basis_set_b => basis_set_list(jkind)%gto_basis_set
IF (.NOT. ASSOCIATED(basis_set_b)) CYCLE
atom_a = atom_of_kind(iatom)
atom_b = atom_of_kind(jatom)
! basis ikind
atom_a = atom_of_kind(icol)
atom_b = atom_of_kind(irow)
! basis a
first_sgfa => basis_set_a%first_sgf
la_max => basis_set_a%lmax
nseta = basis_set_a%nset
nsgfa => basis_set_a%nsgf_set
! basis jkind
! basis b
first_sgfb => basis_set_b%first_sgf
lb_max => basis_set_b%lmax
nsetb = basis_set_b%nset
nsgfb => basis_set_b%nsgf_set
! --------- Hamiltonian
IF (iatom == jatom) THEN
IF (icol == irow) THEN
DO iset = 1, nseta
DO jset = 1, nsetb
CALL multipole_cgto(tb%calc%bas%cgto(jset, ityp), tb%calc%bas%cgto(iset, ityp), &
& r2, -rij, tb%calc%bas%intcut, stmp, dtmp, qtmp)
@ -1648,7 +1659,6 @@ CONTAINS
quad_bra4(ib, ia) = qtmp(4, ij)
quad_bra5(ib, ia) = qtmp(5, ij)
quad_bra6(ib, ia) = qtmp(6, ij)
END DO
END DO
END DO
@ -1661,73 +1671,38 @@ CONTAINS
CALL multipole_cgto(tb%calc%bas%cgto(iset, ityp), tb%calc%bas%cgto(jset, jtyp), &
& r2, rij, tb%calc%bas%intcut, stmp, dtmpj, qtmpj)
IF (bra2ket) THEN
DO inda = 1, nsgfa(iset)
ia = first_sgfa(1, iset) - first_sgfa(1, 1) + inda
DO indb = 1, nsgfb(jset)
ib = first_sgfb(1, jset) - first_sgfb(1, 1) + indb
DO inda = 1, nsgfa(iset)
ia = first_sgfa(1, iset) - first_sgfa(1, 1) + inda
DO indb = 1, nsgfb(jset)
ib = first_sgfb(1, jset) - first_sgfb(1, 1) + indb
ij = indb + nsgfb(jset)*(inda - 1)
ij = indb + nsgfb(jset)*(inda - 1)
dip_ket1(ia, ib) = dtmp(1, ij)
dip_ket2(ia, ib) = dtmp(2, ij)
dip_ket3(ia, ib) = dtmp(3, ij)
dip_bra1(ib, ia) = dtmp(1, ij)
dip_bra2(ib, ia) = dtmp(2, ij)
dip_bra3(ib, ia) = dtmp(3, ij)
quad_ket1(ia, ib) = qtmp(1, ij)
quad_ket2(ia, ib) = qtmp(2, ij)
quad_ket3(ia, ib) = qtmp(3, ij)
quad_ket4(ia, ib) = qtmp(4, ij)
quad_ket5(ia, ib) = qtmp(5, ij)
quad_ket6(ia, ib) = qtmp(6, ij)
quad_bra1(ib, ia) = qtmp(1, ij)
quad_bra2(ib, ia) = qtmp(2, ij)
quad_bra3(ib, ia) = qtmp(3, ij)
quad_bra4(ib, ia) = qtmp(4, ij)
quad_bra5(ib, ia) = qtmp(5, ij)
quad_bra6(ib, ia) = qtmp(6, ij)
ij = inda + nsgfa(iset)*(indb - 1)
ij = inda + nsgfa(iset)*(indb - 1)
dip_bra1(ia, ib) = dtmpj(1, ij)
dip_bra2(ia, ib) = dtmpj(2, ij)
dip_bra3(ia, ib) = dtmpj(3, ij)
dip_ket1(ib, ia) = dtmpj(1, ij)
dip_ket2(ib, ia) = dtmpj(2, ij)
dip_ket3(ib, ia) = dtmpj(3, ij)
quad_bra1(ia, ib) = qtmpj(1, ij)
quad_bra2(ia, ib) = qtmpj(2, ij)
quad_bra3(ia, ib) = qtmpj(3, ij)
quad_bra4(ia, ib) = qtmpj(4, ij)
quad_bra5(ia, ib) = qtmpj(5, ij)
quad_bra6(ia, ib) = qtmpj(6, ij)
END DO
quad_ket1(ib, ia) = qtmpj(1, ij)
quad_ket2(ib, ia) = qtmpj(2, ij)
quad_ket3(ib, ia) = qtmpj(3, ij)
quad_ket4(ib, ia) = qtmpj(4, ij)
quad_ket5(ib, ia) = qtmpj(5, ij)
quad_ket6(ib, ia) = qtmpj(6, ij)
END DO
ELSE
DO inda = 1, nsgfa(iset)
ia = first_sgfa(1, iset) - first_sgfa(1, 1) + inda
DO indb = 1, nsgfb(jset)
ib = first_sgfb(1, jset) - first_sgfb(1, 1) + indb
ij = indb + nsgfb(jset)*(inda - 1)
dip_bra1(ib, ia) = dtmp(1, ij)
dip_bra2(ib, ia) = dtmp(2, ij)
dip_bra3(ib, ia) = dtmp(3, ij)
quad_bra1(ib, ia) = qtmp(1, ij)
quad_bra2(ib, ia) = qtmp(2, ij)
quad_bra3(ib, ia) = qtmp(3, ij)
quad_bra4(ib, ia) = qtmp(4, ij)
quad_bra5(ib, ia) = qtmp(5, ij)
quad_bra6(ib, ia) = qtmp(6, ij)
ij = inda + nsgfa(iset)*(indb - 1)
dip_ket1(ib, ia) = dtmpj(1, ij)
dip_ket2(ib, ia) = dtmpj(2, ij)
dip_ket3(ib, ia) = dtmpj(3, ij)
quad_ket1(ib, ia) = qtmpj(1, ij)
quad_ket2(ib, ia) = qtmpj(2, ij)
quad_ket3(ib, ia) = qtmpj(3, ij)
quad_ket4(ib, ia) = qtmpj(4, ij)
quad_ket5(ib, ia) = qtmpj(5, ij)
quad_ket6(ib, ia) = qtmpj(6, ij)
END DO
END DO
END IF
END DO
END DO
END DO
END IF

3
tests/TEST_DIRS
View file

@ -4,6 +4,7 @@
# in case a new directory is added just add it at the top of the list..
# the order will be regularly checked and modified...
HP-DFT
xTB/regtest-tblite-gfn1-periodic tblite
xTB/regtest-tblite-ipea1 tblite
xTB/regtest-tblite-gfn2 tblite
xTB/regtest-tblite-gfn1 tblite
@ -389,4 +390,4 @@ Fist/regtest-quip quip
QS/regtest-eht-guess libdftd4
QS/regtest-trexio trexio
QS/regtest-trexio-2 trexio libgrpp
QS/regtest-rtbse-gxac libint greenx
QS/regtest-rtbse-gxac libint greenx

42
tests/xTB/regtest-tblite-gfn1-periodic/CH2O_gfn1.inp Normal file
View file

@ -0,0 +1,42 @@
&GLOBAL
PRINT_LEVEL HIGH
PROJECT CH2O
RUN_TYPE ENERGY
&END GLOBAL
&FORCE_EVAL
&DFT
&KPOINTS
SCHEME NONE
&END KPOINTS
&QS
METHOD xTB
&XTB
&TBLITE
METHOD GFN1
&END TBLITE
&END XTB
&END QS
&SCF
EPS_SCF 1.e-8
MAX_SCF 100
SCF_GUESS MOPAC
&MIXING
ALPHA 0.2
METHOD DIRECT_P_MIXING
&END MIXING
&END SCF
&END DFT
&SUBSYS
&CELL
ABC 5.0 5.0 5.0
PERIODIC XYZ
&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

22
tests/xTB/regtest-tblite-gfn1-periodic/hf.inp → tests/xTB/regtest-tblite-gfn1-periodic/COBe_gfn1.inp
View file

@ -1,6 +1,6 @@
&GLOBAL
PRINT_LEVEL HIGH
PROJECT hf_periodic_tblite
PROJECT COBe
RUN_TYPE ENERGY
&END GLOBAL
@ -9,44 +9,36 @@
&DFT
&KPOINTS
SCHEME NONE
#SCHEME GAMMA
#SCHEME MONKHORST-PACK 1 1 1
&END KPOINTS
&QS
METHOD xTB
&XTB
#HYDROGEN_STO_NG 4
#STO_NG 6
&PARAMETER
DISPERSION_PARAMETER_FILE dftd3.dat
&END PARAMETER
&TBLITE
METHOD GFN1
&END TBLITE
&END XTB
&END QS
&SCF
EPS_SCF 1.e-7
EPS_SCF 1.e-8
MAX_SCF 100
SCF_GUESS MOPAC
&MIXING
ALPHA 0.30
ALPHA 0.2
METHOD DIRECT_P_MIXING
&END MIXING
&END SCF
&END DFT
&SUBSYS
&CELL
ABC 4.0 4.0 4.0
MULTIPLE_UNIT_CELL 1 1 1
ABC 6.0 6.0 6.0
PERIODIC XYZ
&END CELL
&COORD
H 0.000000 0.000000 0.000000
F 0.980000 0.000000 0.000000
O -0.564000 0.000000 0.000000
C 0.564000 0.000000 0.000000
Be 0.000000 4.000000 0.000000
&END COORD
&TOPOLOGY
MULTIPLE_UNIT_CELL 1 1 1
&CENTER_COORDINATES
&END CENTER_COORDINATES
&END TOPOLOGY

50
tests/xTB/regtest-tblite-gfn1-periodic/Si_gfn1.inp Normal file
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@ -0,0 +1,50 @@
@SET NREP 1
&FORCE_EVAL
METHOD QS
&DFT
&KPOINTS
SCHEME NONE
&END KPOINTS
&QS
METHOD xTB
&XTB
&TBLITE
METHOD GFN1
&END TBLITE
&END XTB
&END QS
&SCF
EPS_SCF 1.e-8
MAX_SCF 100
SCF_GUESS MOPAC
&MIXING
ALPHA 0.2
METHOD DIRECT_P_MIXING
&END MIXING
&END SCF
&END DFT
&SUBSYS
&CELL
ABC 5.4310000000 5.4310000000000 5.431000000000
PERIODIC XYZ
&END CELL
&COORD
Si 0.00000000 0.00000000 0.00000000
Si 2.71550000 2.71550000 0.00000000
Si 2.71550000 0.00000000 2.71550000
Si 0.00000000 2.71550000 2.71550000
Si 1.35775000 1.35775000 1.35775000
Si 1.35775000 4.10040500 4.10040500
Si 4.10040500 1.35775000 4.10040500
Si 4.10040500 4.10040500 1.35775000
&END COORD
&TOPOLOGY
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PRINT_LEVEL HIGH
PROJECT Si
RUN_TYPE ENERGY
&END GLOBAL

9
tests/xTB/regtest-tblite-gfn1-periodic/TEST_FILES.toml Normal file
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@ -0,0 +1,9 @@
# 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_gfn1.inp" = [{matcher="E_total", tol=1.0E-8, ref=-7.8503584208}]
"COBe_gfn1.inp" = [{matcher="E_total", tol=1.0E-8, ref=-7.4250395488}]
"Si_gfn1.inp" = [{matcher="E_total", tol=1.0E-8, ref=-14.4521172972}]
#EOF

58
tests/xTB/regtest-tblite-gfn1-periodic/hf_old.inp
View file

@ -1,58 +0,0 @@
&GLOBAL
PRINT_LEVEL HIGH
PROJECT hf_periodic
RUN_TYPE ENERGY
&END GLOBAL
&FORCE_EVAL
METHOD QS
&DFT
&KPOINTS
SCHEME NONE
#SCHEME GAMMA
#SCHEME MONKHORST-PACK 1 1 1
&END KPOINTS
&POISSON
&EWALD
#ALPHA 10.0
#EWALD_TYPE EWALD
&END EWALD
&END POISSON
&QS
METHOD xTB
&XTB
DO_EWALD T
#HYDROGEN_STO_NG 4
#STO_NG 6
&PARAMETER
DISPERSION_PARAMETER_FILE dftd3.dat
&END PARAMETER
&END XTB
&END QS
&SCF
EPS_SCF 1.e-7
MAX_SCF 100
SCF_GUESS MOPAC
&MIXING
ALPHA 0.30
METHOD DIRECT_P_MIXING
&END MIXING
&END SCF
&END DFT
&SUBSYS
&CELL
ABC 4.0 4.0 4.0
MULTIPLE_UNIT_CELL 1 1 1
PERIODIC XYZ
&END CELL
&COORD
H 0.000000 0.000000 0.000000
F 0.980000 0.000000 0.000000
&END COORD
&TOPOLOGY
MULTIPLE_UNIT_CELL 1 1 1
&CENTER_COORDINATES
&END CENTER_COORDINATES
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL