comp-chem/cp2k
1
0
Fork 0
mirror of https://github.com/cp2k/cp2k.git synced 2026-07-28 14:15:19 -04:00
Code Issues Projects Releases Packages Wiki Activity Actions

Printout for interface with ROSE (Lukas Guhl) (#5302)

Browse source
This commit is contained in:
annahehn 2026-05-29 18:44:04 +02:00 • committed by GitHub
parent 44edd53b36
commit 75e331fa99
No known key found for this signature in database
GPG key ID: B5690EEEBB952194
10 changed files with 444 additions and 12 deletions
Download patch file Download diff file Expand all files Collapse all files

24
src/iao_analysis.F
View file

@ -63,7 +63,9 @@ MODULE iao_analysis
USE cp_output_handling, ONLY: cp_print_key_finished_output,&
cp_print_key_unit_nr
USE cp_realspace_grid_cube, ONLY: cp_pw_to_cube
USE iao_types, ONLY: iao_env_type
USE iao_types, ONLY: iao_env_type,&
organise_printout_for_rose,&
print_fragment_association
USE input_constants, ONLY: do_iaoloc_enone,&
do_iaoloc_pm2
USE input_section_types, ONLY: section_get_ivals,&
@ -200,7 +202,8 @@ CONTAINS
CPASSERT(iao_env%do_iao)
! k-points?
CALL get_qs_env(qs_env, dft_control=dft_control)
NULLIFY (particle_set)
CALL get_qs_env(qs_env, dft_control=dft_control, particle_set=particle_set)
nspin = dft_control%nspins
nimages = dft_control%nimages
IF (nimages > 1) THEN
@ -252,7 +255,7 @@ CONTAINS
! overlap matrices
CALL get_qs_env(qs_env, matrix_s_kp=matrix_s)
smat => matrix_s(1, 1)%matrix
!
CALL get_qs_env(qs_env=qs_env, qs_kind_set=qs_kind_set)
nkind = SIZE(qs_kind_set)
ALLOCATE (ref_basis_set_list(nkind), orb_basis_set_list(nkind))
@ -279,7 +282,16 @@ CONTAINS
ref_basis_set_list, ref_basis_set_list, srr_list)
CALL build_overlap_matrix_simple(ks_env, sro, &
ref_basis_set_list, orb_basis_set_list, sro_list)
!
IF (PRESENT(mos)) THEN
my_mos => mos
ELSE
CALL get_qs_env(qs_env, mos=my_mos)
END IF
CALL get_mo_set(my_mos(1), mo_coeff=mo_coeff)
IF (iao_env%do_fragments) CALL organise_printout_for_rose(qs_env, orb_basis_set_list)
IF (PRESENT(mos)) THEN
my_mos => mos
ELSE
@ -631,7 +643,9 @@ CONTAINS
IF (ASSOCIATED(ibo_cc_section)) THEN
CALL print_center_spread(moments, nocc, ibo_cc_section)
END IF
!
IF (iao_env%do_fragments) CALL print_fragment_association(qs_env, moments, unit_nr)
IF (PRESENT(bond_centers)) THEN
nx = SIZE(bond_centers, 1)
no = SIZE(bond_centers, 2)

214
src/iao_types.F
View file

@ -12,7 +12,31 @@
!> \author JGH
! **************************************************************************************************
MODULE iao_types
USE cell_types, ONLY: cell_type
USE atomic_kind_types, ONLY: atomic_kind_type,&
get_atomic_kind_set
USE basis_set_types, ONLY: gto_basis_set_p_type
USE cell_types, ONLY: cell_type,&
pbc
USE cp_blacs_env, ONLY: cp_blacs_env_type
USE cp_dbcsr_api, ONLY: dbcsr_get_info,&
dbcsr_p_type,&
dbcsr_type
USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm
USE cp_fm_struct, ONLY: cp_fm_struct_create,&
cp_fm_struct_release,&
cp_fm_struct_type
USE cp_fm_types, ONLY: cp_fm_create,&
cp_fm_release,&
cp_fm_to_fm_submat,&
cp_fm_type,&
cp_fm_write_formatted
USE cp_log_handling, ONLY: cp_get_default_logger,&
cp_logger_type
USE cp_output_handling, ONLY: cp_p_file,&
cp_print_key_finished_output,&
cp_print_key_should_output,&
cp_print_key_unit_nr
USE cp_units, ONLY: cp_unit_from_cp2k
USE input_constants, ONLY: do_iaoloc_enone,&
do_iaoloc_pm2
USE input_section_types, ONLY: section_vals_get,&
@ -20,12 +44,17 @@ MODULE iao_types
section_vals_type,&
section_vals_val_get
USE kinds, ONLY: dp
USE message_passing, ONLY: mp_para_env_type
USE particle_types, ONLY: particle_type
USE qs_environment_types, ONLY: get_qs_env,&
qs_environment_type
#include "./base/base_uses.f90"
IMPLICIT NONE
PRIVATE
PUBLIC :: iao_env_type, iao_read_input, iao_set_default
PUBLIC :: iao_env_type, iao_read_input, iao_set_default, &
organise_printout_for_rose, print_fragment_association
! **************************************************************************************************
TYPE iao_env_type
@ -60,6 +89,9 @@ MODULE iao_types
ibo_cubes_section => NULL(), &
ibo_molden_section => NULL(), &
ibo_cc_section => NULL()
! Fragments
LOGICAL :: do_fragments = .FALSE.
INTEGER :: nfrags = 0
END TYPE iao_env_type
! **************************************************************************************************
@ -169,7 +201,183 @@ CONTAINS
END IF
END SUBROUTINE iao_read_input
! **************************************************************************************************
!> \brief Prints fragmented overlap matrices for interface with ROSE
!> \param qs_env ...
!> \param orb_basis_set_list ...
! **************************************************************************************************
SUBROUTINE organise_printout_for_rose(qs_env, orb_basis_set_list)
TYPE(qs_environment_type), POINTER :: qs_env
TYPE(gto_basis_set_p_type), DIMENSION(:), &
INTENT(IN), POINTER :: orb_basis_set_list
CHARACTER(len=*), PARAMETER :: routineN = 'organise_printout_for_rose'
INTEGER :: after, colskip, handle, iatom, ii, &
ikind, iounit, jj, ncol, nfrags, nrow, &
rowfrag, rowskip, totalcol, totalrow
INTEGER, ALLOCATABLE, DIMENSION(:) :: atom_of_kind, kind_of
LOGICAL :: lfirstcol, lfirstcoljj
TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
TYPE(cp_blacs_env_type), POINTER :: blacs_env
TYPE(cp_fm_struct_type), POINTER :: fmstruct
TYPE(cp_fm_type) :: fm_sorb, fm_sorb_frags12, fm_sorb_frags22
TYPE(cp_logger_type), POINTER :: logger
TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_s
TYPE(dbcsr_type), POINTER :: smat
TYPE(mp_para_env_type), POINTER :: para_env
TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
CALL timeset(routineN, handle)
!get number of fragments
NULLIFY (particle_set, atomic_kind_set)
CALL get_qs_env(qs_env, particle_set=particle_set, atomic_kind_set=atomic_kind_set, &
matrix_s_kp=matrix_s)
CALL get_atomic_kind_set(atomic_kind_set=atomic_kind_set, atom_of_kind=atom_of_kind, kind_of=kind_of)
smat => matrix_s(1, 1)%matrix
nfrags = 0
DO ii = 1, SIZE(particle_set)
IF (nfrags < particle_set(ii)%fragment_index) &
nfrags = particle_set(ii)%fragment_index
END DO
logger => cp_get_default_logger()
IF (BTEST(cp_print_key_should_output(logger%iter_info, &
qs_env%input, "DFT%PRINT%IAO_ANALYSIS%IAO_OVERLAP"), cp_p_file)) THEN
iounit = cp_print_key_unit_nr(logger, qs_env%input, "DFT%PRINT%IAO_ANALYSIS%IAO_OVERLAP", &
extension=".Log", file_form="FORMATTED", file_action="WRITE", &
file_status="REPLACE")
CALL section_vals_val_get(qs_env%input, "DFT%PRINT%IAO_ANALYSIS%IAO_OVERLAP%NDIGITS", i_val=after)
after = MIN(MAX(after, 1), 16)
DO ii = 1, nfrags
DO jj = 1, nfrags
NULLIFY (para_env, blacs_env)
CALL get_qs_env(qs_env=qs_env, blacs_env=blacs_env, para_env=para_env)
totalcol = 0
totalrow = 0
rowfrag = 0
colskip = 0
rowskip = 0
lfirstcol = .TRUE.
lfirstcoljj = .TRUE.
DO iatom = 1, SIZE(particle_set)
ikind = kind_of(iatom)
IF (particle_set(iatom)%fragment_index == jj) THEN
totalcol = totalcol + orb_basis_set_list(ikind)%gto_basis_set%nsgf
lfirstcoljj = .FALSE.
ELSEIF (lfirstcoljj) THEN
colskip = colskip + orb_basis_set_list(ikind)%gto_basis_set%nsgf
END IF
IF (particle_set(iatom)%fragment_index == ii) THEN
totalrow = totalrow + orb_basis_set_list(ikind)%gto_basis_set%nsgf
lfirstcol = .FALSE.
ELSEIF (lfirstcol) THEN
rowskip = rowskip + orb_basis_set_list(ikind)%gto_basis_set%nsgf
END IF
rowfrag = rowfrag + orb_basis_set_list(ikind)%gto_basis_set%nsgf
END DO
CALL dbcsr_get_info(matrix_s(1, 1)%matrix, nfullrows_total=nrow, nfullcols_total=ncol)
CALL cp_fm_struct_create(fmstruct=fmstruct, para_env=para_env, context=blacs_env, &
nrow_global=nrow, ncol_global=ncol)
CALL cp_fm_create(matrix=fm_sorb, matrix_struct=fmstruct, name="Overlap matrix S_B1")
CALL cp_fm_struct_release(fmstruct=fmstruct)
CALL copy_dbcsr_to_fm(matrix_s(1, 1)%matrix, fm_sorb)
CALL cp_fm_struct_create(fmstruct=fmstruct, para_env=para_env, context=blacs_env, &
nrow_global=totalrow, ncol_global=totalcol)
CALL cp_fm_create(matrix=fm_sorb_frags22, matrix_struct=fmstruct, name="Overlap matrix S_B1^kk' (S22)")
CALL cp_fm_struct_release(fmstruct=fmstruct)
CALL cp_fm_to_fm_submat(fm_sorb, fm_sorb_frags22, &
totalrow, totalcol, 1 + rowskip, 1 + colskip, 1, 1)
CALL cp_fm_struct_create(fmstruct=fmstruct, para_env=para_env, context=blacs_env, &
nrow_global=rowfrag, ncol_global=totalcol)
CALL cp_fm_create(matrix=fm_sorb_frags12, matrix_struct=fmstruct, name="Overlap matrix S_B1^k' (S12)")
CALL cp_fm_struct_release(fmstruct=fmstruct)
CALL cp_fm_to_fm_submat(fm_sorb, fm_sorb_frags12, rowfrag, totalcol, 1, 1 + colskip, 1, 1)
IF (iounit > 0) WRITE (iounit, *) "FRAGMENTS kk' NR. ", ii, jj
CALL cp_fm_write_formatted(fm_sorb_frags22, iounit, "Overlap matrix S_B1^kk' (S22)")
IF (ii /= jj) THEN
IF (iounit > 0) WRITE (iounit, *) "FRAGMENTS kk' NR. ", ii, jj
CALL cp_fm_write_formatted(fm_sorb_frags12, iounit, "Overlap matrix S_B1^k' (S12)")
END IF
CALL cp_fm_release(fm_sorb)
CALL cp_fm_release(fm_sorb_frags22)
CALL cp_fm_release(fm_sorb_frags12)
END DO
END DO
CALL cp_print_key_finished_output(iounit, logger, qs_env%input, "DFT%PRINT%IAO_ANALYSIS%IAO_OVERLAP")
END IF
CALL timestop(handle)
END SUBROUTINE organise_printout_for_rose
! **************************************************************************************************
!> \brief Associates IBO centers to fragments
!> \param qs_env ...
!> \param moments ...
!> \param unit_nr ...
! **************************************************************************************************
SUBROUTINE print_fragment_association(qs_env, moments, unit_nr)
TYPE(qs_environment_type), POINTER :: qs_env
REAL(KIND=dp), DIMENSION(:, :, :), INTENT(IN) :: moments
INTEGER, INTENT(IN), OPTIONAL :: unit_nr
CHARACTER(len=*), PARAMETER :: routineN = 'print_fragment_association'
INTEGER :: handle, iatom, is, ispin, jcenter, &
natom, ncenters, nspin
INTEGER, ALLOCATABLE, DIMENSION(:, :) :: atomcenter
REAL(KIND=dp) :: conv, dab, mindab
REAL(KIND=dp), DIMENSION(3) :: rab
TYPE(cell_type), POINTER :: cell
TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
CALL timeset(routineN, handle)
NULLIFY (cell, particle_set)
CALL get_qs_env(qs_env=qs_env, cell=cell, particle_set=particle_set, natom=natom)
conv = cp_unit_from_cp2k(1.0_dp, TRIM("angstrom"))
nspin = SIZE(moments, 3)
ncenters = SIZE(moments, 2)
ALLOCATE (atomcenter(ncenters, nspin))
atomcenter = 0
DO ispin = 1, nspin
DO jcenter = 1, SIZE(moments, 2)
mindab = 10.0_dp
DO iatom = 1, natom
rab(:) = pbc(particle_set(iatom)%r(:), moments(:, jcenter, ispin), cell)
dab = SQRT(rab(1)*rab(1) + rab(2)*rab(2) + rab(3)*rab(3))
IF (dab <= mindab) THEN
mindab = dab
atomcenter(jcenter, ispin) = iatom
END IF
END DO
END DO
IF (unit_nr > 0) THEN
WRITE (unit_nr, "(/,T2,A,i1)") "Intrinsic Bond Orbitals: Centers associated to fragments for Spin ", &
ispin
WRITE (unit_nr, "(T2,A6,T30,A6,T60,A4,T70,A8)") "Center", "Moment", "Atom", "Fragment"
DO is = 1, ncenters
WRITE (unit_nr, "(i7,3F15.8,4X,I7,4X,I7)") is, moments(1:3, is, ispin), atomcenter(is, ispin), &
particle_set(atomcenter(is, ispin))%fragment_index
END DO
WRITE (unit_nr, "(/)")
END IF
END DO
CALL timestop(handle)
END SUBROUTINE print_fragment_association
END MODULE iao_types

15
src/input_cp2k_print_dft.F
View file

@ -435,6 +435,7 @@ CONTAINS
default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(print_key, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="NDIGITS", &
description="Specify the number of digits used to print the AO matrices", &
default_i_val=6)
@ -478,6 +479,7 @@ CONTAINS
default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(print_key, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="COMMUTATOR_HR", &
description="Controls the printing of the [H,r] commutator matrix", &
default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
@ -1877,11 +1879,24 @@ CONTAINS
n_var=-1, type_of_var=integer_t, repeats=.TRUE.)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL section_add_subsection(sub_print_key, subsection)
CALL section_release(subsection)
CALL section_add_subsection(print_key, sub_print_key)
CALL section_release(sub_print_key)
NULLIFY (sub_print_key)
CALL cp_print_key_section_create(sub_print_key, __LOCATION__, name="IAO_OVERLAP", &
description="Controls the printout required for ROSE.", &
print_level=debug_print_level, filename="CP2K_ROSE")
CALL keyword_create(keyword, __LOCATION__, name="NDIGITS", &
description="Specify the number of digits used to print the MO information.", &
default_i_val=6)
CALL section_add_keyword(sub_print_key, keyword)
CALL keyword_release(keyword)
CALL section_add_subsection(print_key, sub_print_key)
CALL section_release(sub_print_key)
CALL section_add_subsection(section, print_key)
CALL section_release(print_key)
! END OF IAO_ANALYSIS SECTION

40
src/input_cp2k_subsys.F
View file

@ -1861,6 +1861,10 @@ CONTAINS
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
CALL create_fragments_section(subsection)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
END SUBROUTINE create_topology_section
! **************************************************************************************************
@ -1926,6 +1930,42 @@ CONTAINS
CALL keyword_release(keyword)
END SUBROUTINE create_center_section
! **************************************************************************************************
!> \brief Specify keywords used to setup several fragments
!> \param section the section to create
! **************************************************************************************************
SUBROUTINE create_fragments_section(section)
TYPE(section_type), POINTER :: section
TYPE(keyword_type), POINTER :: keyword
TYPE(section_type), POINTER :: subsection, subsubsection
CPASSERT(.NOT. ASSOCIATED(section))
NULLIFY (keyword, subsection, subsubsection)
CALL section_create(section, __LOCATION__, name="FRAGMENTS", &
description="Specify the fragments of a full system.", &
n_keywords=1, n_subsections=0, repeats=.FALSE.)
CALL section_create(subsection, __LOCATION__, name="FRAGMENT", &
description="Specify information about the fragments.", &
n_keywords=1, n_subsections=0, repeats=.TRUE.)
CALL keyword_create(keyword, __LOCATION__, &
name="FRAG_RANGE", &
variants=s2a("RANGE"), &
description="Defines fragments. This keyword can be repeated.", &
repeats=.FALSE., &
n_var=-1, &
type_of_var=integer_t, &
usage="FRAG_RANGE 1 5")
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
END SUBROUTINE create_fragments_section
! **************************************************************************************************
!> \brief Specify keywords used to setup several molecules with few connectivity files
!> \param section the section to create

2
src/qs_scf_post_gpw.F
View file

@ -1314,6 +1314,7 @@ CONTAINS
IF (dft_control%do_admm) THEN
CALL admm_uncorrect_for_eigenvalues(ispin, admm_env, ks_rmpv(ispin)%matrix)
END IF
END DO
CALL timestop(handle)
@ -3446,6 +3447,7 @@ CONTAINS
IF (BTEST(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
unit_nr = cp_print_key_unit_nr(logger, input, "DFT%PRINT%IAO_ANALYSIS", extension=".iao", log_filename=.FALSE.)
CALL iao_read_input(iao_env, print_key, cell)
IF (particle_set(1)%fragment_index /= 0) iao_env%do_fragments = .TRUE.
IF (iao_env%do_iao) THEN
CALL iao_wfn_analysis(qs_env, iao_env, unit_nr)
END IF

3
src/subsys/particle_types.F
View file

@ -40,7 +40,8 @@ MODULE particle_types
! Particle dependent terms for shell-model
INTEGER :: atom_index = 0, &
t_region_index = 0, &
shell_index = 0
shell_index = 0, &
fragment_index = 0
END TYPE particle_type
! Public data types

46
src/topology.F
View file

@ -157,13 +157,14 @@ CONTAINS
TYPE(cell_type), POINTER :: my_cell, my_cell_ref
TYPE(cp_logger_type), POINTER :: logger
TYPE(section_vals_type), POINTER :: cell_ref_section, cell_section, &
constraint_section, topology_section
constraint_section, fragment_section, &
topology_section
TYPE(topology_parameters_type) :: topology
NULLIFY (logger)
logger => cp_get_default_logger()
CALL timeset(routineN, handle)
NULLIFY (cell_section, cell_ref_section, constraint_section, topology_section)
NULLIFY (cell_section, cell_ref_section, constraint_section, topology_section, fragment_section)
cell_section => section_vals_get_subs_vals(subsys_section, "CELL")
IF (use_motion_section) THEN
@ -285,12 +286,19 @@ CONTAINS
END IF
CALL cp_print_key_finished_output(iw2, logger, subsys_section, &
"TOPOLOGY%DUMP_PSF")
!13. Read fragmentation
fragment_section => section_vals_get_subs_vals(subsys_section, "TOPOLOGY%FRAGMENTS")
CALL section_vals_get(fragment_section, explicit=explicit)
IF (explicit) THEN
CALL read_fragments(topology, subsys_section, particle_set=particle_set)
END IF
!13. Cleanup the topology structure type
CALL deallocate_topology(topology)
CALL timestop(handle)
CALL cp_print_key_finished_output(iw, logger, subsys_section, &
"PRINT%TOPOLOGY_INFO")
END SUBROUTINE topology_control
! **************************************************************************************************
@ -460,6 +468,40 @@ CONTAINS
"PRINT%TOPOLOGY_INFO")
END SUBROUTINE connectivity_control
! **************************************************************************************************
!> \brief Reads fragments from input file
!> \param topology ...
!> \param subsys_section ...
!> \param particle_set ...
! **************************************************************************************************
SUBROUTINE read_fragments(topology, subsys_section, particle_set)
TYPE(topology_parameters_type), INTENT(INOUT) :: topology
TYPE(section_vals_type), POINTER :: subsys_section
TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
INTEGER :: i_rep, ifrag, n_rep
INTEGER, DIMENSION(:), POINTER :: frag_range
TYPE(section_vals_type), POINTER :: section
NULLIFY (section)
NULLIFY (frag_range)
section => section_vals_get_subs_vals(subsys_section, "TOPOLOGY%FRAGMENTS")
section => section_vals_get_subs_vals(section, "FRAGMENT")
CALL section_vals_get(section, n_repetition=n_rep)
ALLOCATE (topology%fragments(n_rep))
DO i_rep = 1, n_rep
CALL section_vals_val_get(section, "FRAG_RANGE", i_vals=frag_range, i_rep_section=i_rep)
topology%fragments(i_rep)%frag_start = frag_range(1)
topology%fragments(i_rep)%frag_end = frag_range(2)
DO ifrag = topology%fragments(i_rep)%frag_start, topology%fragments(i_rep)%frag_end
particle_set(ifrag)%fragment_index = i_rep
END DO
END DO
END SUBROUTINE read_fragments
! **************************************************************************************************
!> \brief Reads connectivity from file

14
src/topology_types.F
View file

@ -145,6 +145,7 @@ MODULE topology_types
TYPE(connectivity_info_type), POINTER :: conn_info => NULL()
TYPE(constraint_info_type), POINTER :: cons_info => NULL()
TYPE(cell_type), POINTER :: cell => NULL(), cell_ref => NULL(), cell_muc => NULL()
TYPE(frag_list_p_type), DIMENSION(:), POINTER:: fragments => NULL()
INTEGER :: conn_type = -1
INTEGER :: coord_type = -1
INTEGER :: exclude_vdw = -1
@ -180,12 +181,17 @@ MODULE topology_types
TYPE constr_list_type
INTEGER, DIMENSION(:), POINTER :: constr => NULL()
END TYPE constr_list_type
! **************************************************************************************************
TYPE frag_list_p_type
INTEGER :: frag_start = -1
INTEGER :: frag_end = -1
END TYPE frag_list_p_type
PUBLIC :: atom_info_type, &
connectivity_info_type, &
constraint_info_type, &
topology_parameters_type, &
constr_list_type
constr_list_type, frag_list_p_type
PUBLIC :: init_topology, &
deallocate_topology, &
@ -535,6 +541,12 @@ CONTAINS
IF (ASSOCIATED(topology%cons_info)) THEN
DEALLOCATE (topology%cons_info)
END IF
!------------------------------------------------
! 5. DEALLOCATE fragments
!-----------------------------------------------
IF (ASSOCIATED(topology%fragments)) THEN
DEALLOCATE (topology%fragments)
END IF
END SUBROUTINE deallocate_topology

1
tests/QS/regtest-iao/TEST_FILES.toml
View file

@ -1,4 +1,5 @@
#
"ch2o.inp" = []
"gapw.inp" = []
"waterammonia.inp" = []
#EOF

97
tests/QS/regtest-iao/waterammonia.inp Normal file
View file

@ -0,0 +1,97 @@
&GLOBAL
PRINT_LEVEL MEDIUM
PROJECT h2
RUN_TYPE ENERGY
&END GLOBAL
&FORCE_EVAL
METHOD Quickstep
&DFT
BASIS_SET_FILE_NAME BASIS_MOLOPT
BASIS_SET_FILE_NAME EMSL_BASIS_SETS
BASIS_SET_FILE_NAME BASIS_MOLOPT_UCL
&MGRID
CUTOFF 500
REL_CUTOFF 40
&END MGRID
&POISSON
PERIODIC NONE
PSOLVER WAVELET
&END POISSON
&PRINT
&IAO_ANALYSIS
&BOND_ORBITALS
&CHARGE_CENTER
&END CHARGE_CENTER
&IBO_MOLDEN
&END IBO_MOLDEN
&END BOND_ORBITALS
&IAO_OVERLAP
&END IAO_OVERLAP
&END IAO_ANALYSIS
&END PRINT
&QS
EPS_DEFAULT 1.0E-14
LMAXN0 4
METHOD GAPW
&END QS
&SCF
EPS_SCF 1.0E-6
MAX_SCF 300
SCF_GUESS RESTART
&END SCF
&XC
&XC_FUNCTIONAL PBE
&END XC_FUNCTIONAL
&END XC
&END DFT
&SUBSYS
&CELL
ABC 9. 9. 9.
PERIODIC NONE
&END CELL
&COORD
N 3.065535 4.387890 4.446870
H 2.831315 5.370550 4.340610
H 2.598355 3.896910 3.690860
H 2.627575 4.078680 5.309140
O 6.029625 4.515340 4.446840
H 5.067865 4.375490 4.446200
H 6.401645 3.629450 4.447050
&END COORD
&KIND H
BASIS_SET Ahlrichs-pVDZ
ELEMENT H
HARD_EXP_RADIUS 1.00
LEBEDEV_GRID 50
POTENTIAL ALL
RADIAL_GRID 50
&END KIND
&KIND O
BASIS_SET Ahlrichs-pVDZ
HARD_EXP_RADIUS 1.00
LEBEDEV_GRID 50
POTENTIAL ALL
RADIAL_GRID 50
&END KIND
&KIND N
BASIS_SET Ahlrichs-pVDZ
HARD_EXP_RADIUS 1.00
LEBEDEV_GRID 50
POTENTIAL ALL
RADIAL_GRID 50
&END KIND
&TOPOLOGY
&CENTER_COORDINATES T
&END CENTER_COORDINATES
&FRAGMENTS
&FRAGMENT
FRAG_RANGE 1 4
&END FRAGMENT
&FRAGMENT
FRAG_RANGE 5 7
&END FRAGMENT
&END FRAGMENTS
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL