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Tip Scan module base implementation

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This commit is contained in:
Juerg Hutter 2021-05-10 13:30:49 +02:00
parent f17f2db4df
commit 7ecfcaae6d
15 changed files with 7025 additions and 51 deletions
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15
src/cp_realspace_grid_cube.F
View file

@ -38,15 +38,16 @@ CONTAINS
!> \param particles ...
!> \param stride ...
!> \param zero_tails ...
!> \param silent minimal I/O
!> \param mpi_io True if cube should be written in parallel using MPI
! **************************************************************************************************
SUBROUTINE cp_pw_to_cube(pw, unit_nr, title, particles, stride, zero_tails, mpi_io)
SUBROUTINE cp_pw_to_cube(pw, unit_nr, title, particles, stride, zero_tails, silent, mpi_io)
TYPE(pw_type), POINTER :: pw
INTEGER, INTENT(IN) :: unit_nr
CHARACTER(*), INTENT(IN), OPTIONAL :: title
TYPE(particle_list_type), POINTER :: particles
INTEGER, DIMENSION(:), OPTIONAL, POINTER :: stride
LOGICAL, INTENT(IN), OPTIONAL :: zero_tails, mpi_io
LOGICAL, INTENT(IN), OPTIONAL :: zero_tails, silent, mpi_io
INTEGER :: i, n
INTEGER, ALLOCATABLE, DIMENSION(:) :: particles_z
@ -67,11 +68,11 @@ CONTAINS
CALL pw_to_cube(pw=pw, unit_nr=unit_nr, title=title, &
particles_z=particles_z, particles_r=particles_r, &
stride=stride, zero_tails=zero_tails, &
mpi_io=mpi_io)
silent=silent, mpi_io=mpi_io)
ELSE
CALL pw_to_cube(pw=pw, unit_nr=unit_nr, title=title, &
stride=stride, zero_tails=zero_tails, &
mpi_io=mpi_io)
silent=silent, mpi_io=mpi_io)
END IF
END SUBROUTINE cp_pw_to_cube
@ -104,13 +105,15 @@ CONTAINS
!> \param grid pw to read from cube file
!> \param filename name of cube file
!> \param scaling scale values before storing
!> \param silent minimal I/O
!> \par History
!> Created [Nico Holmberg] (09.2018)
! **************************************************************************************************
SUBROUTINE cp_cube_to_pw(grid, filename, scaling)
SUBROUTINE cp_cube_to_pw(grid, filename, scaling, silent)
TYPE(pw_type), POINTER :: grid
CHARACTER(len=*), INTENT(in) :: filename
REAL(kind=dp), INTENT(in) :: scaling
LOGICAL, INTENT(in), OPTIONAL :: silent
LOGICAL :: parallel_read
@ -123,7 +126,7 @@ CONTAINS
! Check if MPI I/O was disabled in GLOBAL section
IF (.NOT. cp_mpi_io_get()) parallel_read = .FALSE.
CALL cube_to_pw(grid, filename, scaling, parallel_read)
CALL cube_to_pw(grid, filename, scaling, parallel_read, silent=silent)
END SUBROUTINE cp_cube_to_pw

9
src/input_constants.F
View file

@ -1170,4 +1170,13 @@ MODULE input_constants
INTEGER, PARAMETER, PUBLIC :: gto_cartesian = 1, &
gto_spherical = 2
! Tip scan directions
INTEGER, PARAMETER, PUBLIC :: scan_x = 1, &
scan_y = 2, &
scan_z = 3, &
scan_xy = 12, &
scan_xz = 13, &
scan_yz = 23, &
scan_xyz = 123
END MODULE input_constants

78
src/input_cp2k_properties_dft.F
View file

@ -35,9 +35,10 @@ MODULE input_cp2k_properties_dft
current_orb_center_wannier, do_et_ddapc, do_full_density, do_no_et, do_spin_density, &
gto_cartesian, gto_spherical, oe_gllb, oe_lb, oe_none, oe_saop, oe_shift, &
ot_precond_full_all, ot_precond_full_kinetic, ot_precond_full_single, &
ot_precond_full_single_inverse, ot_precond_none, ot_precond_s_inverse, &
tddfpt_dipole_berry, tddfpt_dipole_length, tddfpt_dipole_velocity, tddfpt_kernel_full, &
tddfpt_kernel_stda, use_mom_ref_coac, use_mom_ref_com, use_mom_ref_user, use_mom_ref_zero
ot_precond_full_single_inverse, ot_precond_none, ot_precond_s_inverse, scan_x, scan_xy, &
scan_xyz, scan_xz, scan_y, scan_yz, scan_z, tddfpt_dipole_berry, tddfpt_dipole_length, &
tddfpt_dipole_velocity, tddfpt_kernel_full, tddfpt_kernel_stda, use_mom_ref_coac, &
use_mom_ref_com, use_mom_ref_user, use_mom_ref_zero
USE input_cp2k_atprop, ONLY: create_atprop_section
USE input_cp2k_dft, ONLY: create_ddapc_restraint_section,&
create_interp_section,&
@ -125,6 +126,10 @@ CONTAINS
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
CALL create_tipscan_section(subsection)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
END SUBROUTINE create_properties_section
! **************************************************************************************************
@ -1475,4 +1480,71 @@ CONTAINS
END SUBROUTINE create_stda_section
! **************************************************************************************************
!> \brief creates an input section for a tip scan calculation
!> \param section section to create
!> \par History
!> * 04.2021 created [JGH]
! **************************************************************************************************
SUBROUTINE create_tipscan_section(section)
TYPE(section_type), POINTER :: section
TYPE(keyword_type), POINTER :: keyword
CPASSERT(.NOT. ASSOCIATED(section))
CALL section_create(section, __LOCATION__, name="TIP_SCAN", &
description="Parameters needed to set up a Tip Scan."// &
"Needs external definition of tip induced field.", &
n_keywords=1, n_subsections=1, repeats=.FALSE.)
NULLIFY (keyword)
CALL keyword_create(keyword, __LOCATION__, &
name="_SECTION_PARAMETERS_", &
description="Controls the activation of the Tip Scan procedure", &
default_l_val=.FALSE., &
lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="SCAN_DIRECTION", &
description="Defines scan direction and scan type(line, plane).", &
usage="SCAN_DIRECTION XY", &
enum_c_vals=s2a("X", "Y", "Z", "XY", "XZ", "YZ", "XYZ"), &
enum_i_vals=(/scan_x, scan_y, scan_z, scan_xy, scan_xz, scan_yz, scan_xyz/), &
default_i_val=scan_xy)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="REFERENCE_POINT", &
description="The reference point to define the absolute position of the scan. ", &
usage="REFERENCE_POINT 0.0 0.0 1.0", &
n_var=3, default_r_vals=(/0.0_dp, 0.0_dp, 0.0_dp/), type_of_var=real_t, &
unit_str="angstrom")
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="SCAN_POINTS", &
description="Number of points calculated for each scan direction.", &
usage="SCAN_POINTS 20 20", &
n_var=-1, type_of_var=integer_t)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="SCAN_STEP", &
description="Step size for each scan direction.", &
usage="SCAN_STEP 0.01 0.01", &
n_var=-1, type_of_var=real_t, unit_str="angstrom")
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="TIP_FILENAME", &
description="Filename of tip potential defined in cube file format.", &
usage="TIP_FILENAME <filename>", &
type_of_var=lchar_t)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
END SUBROUTINE create_tipscan_section
END MODULE input_cp2k_properties_dft

117
src/pw/pw_copy_all.F Normal file
View file

@ -0,0 +1,117 @@
!--------------------------------------------------------------------------------------------------!
! CP2K: A general program to perform molecular dynamics simulations !
! Copyright 2000-2021 CP2K developers group <https://cp2k.org> !
! !
! SPDX-License-Identifier: GPL-2.0-or-later !
!--------------------------------------------------------------------------------------------------!
! **************************************************************************************************
!> \note
!> Copy of pw types using an optimal match strategy
!> \par History
!> JGH (06-May-2021) : pw_copy routine for complex match
!> \author JGH
! **************************************************************************************************
MODULE pw_copy_all
USE kinds, ONLY: dp
USE message_passing, ONLY: mp_shift,&
mp_sum
USE pw_grid_types, ONLY: pw_grid_type
USE pw_types, ONLY: COMPLEXDATA1D,&
RECIPROCALSPACE,&
pw_type
#include "../base/base_uses.f90"
IMPLICIT NONE
PRIVATE
PUBLIC :: pw_copy_match
CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'pw_copy_all'
LOGICAL, PARAMETER, PRIVATE :: debug_this_module = .FALSE.
! **************************************************************************************************
CONTAINS
! **************************************************************************************************
!> \brief copy a pw type variable
!> \param pw1 ...
!> \param pw2 ...
!> \author JGH
! **************************************************************************************************
SUBROUTINE pw_copy_match(pw1, pw2)
TYPE(pw_type), INTENT(IN) :: pw1
TYPE(pw_type), INTENT(INOUT) :: pw2
CHARACTER(len=*), PARAMETER :: routineN = 'pw_copy_match'
COMPLEX(KIND=dp), ALLOCATABLE, DIMENSION(:) :: cc
INTEGER :: group, group_size, ig1, ig2, ip, jg2, &
me, ng1, ng2, ngm, penow
INTEGER, ALLOCATABLE, DIMENSION(:) :: ngr
INTEGER, ALLOCATABLE, DIMENSION(:, :) :: g_hat
INTEGER, DIMENSION(3) :: k1, k2
TYPE(pw_grid_type), POINTER :: pg1, pg2
IF (pw1%in_use == COMPLEXDATA1D .AND. &
pw2%in_use == COMPLEXDATA1D .AND. &
pw1%in_space == RECIPROCALSPACE) THEN
ng1 = SIZE(pw1%cc)
ng2 = SIZE(pw2%cc)
pg1 => pw1%pw_grid
pg2 => pw2%pw_grid
group = pg1%para%group
group_size = pg1%para%group_size
me = pg1%para%my_pos
ALLOCATE (ngr(group_size))
ngr = 0
ngr(me + 1) = pg1%ngpts_cut_local
CALL mp_sum(ngr, group)
ngm = MAXVAL(ngr)
ALLOCATE (cc(ngm))
cc(1:ng1) = pw1%cc(1:ng1)
cc(ng1 + 1:ngm) = CMPLX(0.0_dp, 0.0_dp, KIND=dp)
ALLOCATE (g_hat(3, ngm))
g_hat = 0
g_hat(1:3, 1:ng1) = pg1%g_hat(1:3, 1:ng1)
DO ip = 1, group_size
penow = me - ip + 1
IF (penow < 0) penow = penow + group_size
DO ig1 = 1, ngr(penow + 1)
k1(1:3) = g_hat(1:3, ig1)
jg2 = 0
DO ig2 = 1, ng2
k2(1:3) = pg2%g_hat(1:3, ig2)
IF (SUM(ABS(k1 - k2)) == 0) THEN
jg2 = ig2
EXIT
END IF
END DO
IF (jg2 /= 0) pw2%cc(jg2) = cc(ig1)
END DO
IF (ip /= group_size) THEN
CALL mp_shift(cc, group)
CALL mp_shift(g_hat, group)
END IF
END DO
DEALLOCATE (ngr, cc, g_hat)
ELSE
CPABORT("No suitable data field")
END IF
pw2%in_space = RECIPROCALSPACE
END SUBROUTINE pw_copy_match
END MODULE pw_copy_all

23
src/pw/pw_methods.F
View file

@ -35,6 +35,7 @@ MODULE pw_methods
USE kinds, ONLY: dp
USE machine, ONLY: m_memory
USE message_passing, ONLY: mp_sum
USE pw_copy_all, ONLY: pw_copy_match
USE pw_cuda, ONLY: pw_cuda_c1dr3d_3d,&
pw_cuda_c1dr3d_3d_ps,&
pw_cuda_r3dc1d_3d,&
@ -246,17 +247,17 @@ CONTAINS
END DO
END IF
ELSE
IF (out_unit > 0) THEN
WRITE (out_unit, "(A,I5,T30,A,L1,T60,A,I5)") &
" grid 1 :", pw1%pw_grid%id_nr, &
" spherical :", pw1%pw_grid%spherical, &
" reference :", pw1%pw_grid%reference
WRITE (out_unit, "(A,I5,T30,A,L1,T60,A,I5)") &
" grid 2 :", pw2%pw_grid%id_nr, &
" spherical :", pw2%pw_grid%spherical, &
" reference :", pw2%pw_grid%reference
ENDIF
CPABORT("Incompatible grids")
!IF (out_unit > 0) THEN
! WRITE (out_unit, "(A,I5,T30,A,L1,T60,A,I5)") &
! " grid 1 :", pw1%pw_grid%id_nr, &
! " spherical :", pw1%pw_grid%spherical, &
! " reference :", pw1%pw_grid%reference
! WRITE (out_unit, "(A,I5,T30,A,L1,T60,A,I5)") &
! " grid 2 :", pw2%pw_grid%id_nr, &
! " spherical :", pw2%pw_grid%spherical, &
! " reference :", pw2%pw_grid%reference
!ENDIF
CALL pw_copy_match(pw1, pw2)
END IF
ELSE

40
src/pw/realspace_grid_cube.F
View file

@ -44,9 +44,11 @@ CONTAINS
!> \param particles_z ...
!> \param stride ...
!> \param zero_tails ...
!> \param silent ...
!> \param mpi_io ...
! **************************************************************************************************
SUBROUTINE pw_to_cube(pw, unit_nr, title, particles_r, particles_z, stride, zero_tails, mpi_io)
SUBROUTINE pw_to_cube(pw, unit_nr, title, particles_r, particles_z, stride, zero_tails, &
silent, mpi_io)
TYPE(pw_type), POINTER :: pw
INTEGER, INTENT(IN) :: unit_nr
CHARACTER(*), INTENT(IN), OPTIONAL :: title
@ -54,21 +56,23 @@ CONTAINS
OPTIONAL :: particles_r
INTEGER, DIMENSION(:), INTENT(IN), OPTIONAL :: particles_z
INTEGER, DIMENSION(:), OPTIONAL, POINTER :: stride
LOGICAL, INTENT(IN), OPTIONAL :: zero_tails, mpi_io
LOGICAL, INTENT(IN), OPTIONAL :: zero_tails, silent, mpi_io
CHARACTER(len=*), PARAMETER :: routineN = 'pw_to_cube'
INTEGER, PARAMETER :: entry_len = 13, num_entries_line = 6
INTEGER :: checksum, dest, gid, handle, i, I1, I2, I3, iat, ip, L1, L2, L3, msglen, my_rank, &
my_stride(3), np, num_linebreak, num_pe, rank(2), size_of_z, source, tag, U1, U2, U3
LOGICAL :: my_zero_tails, parallel_write
LOGICAL :: be_silent, my_zero_tails, parallel_write
REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: buf
CALL timeset(routineN, handle)
my_zero_tails = .FALSE.
be_silent = .FALSE.
parallel_write = .FALSE.
IF (PRESENT(zero_tails)) my_zero_tails = zero_tails
IF (PRESENT(silent)) be_silent = silent
IF (PRESENT(mpi_io)) parallel_write = mpi_io
my_stride = 1
IF (PRESENT(stride)) THEN
@ -223,16 +227,18 @@ CONTAINS
!> \param filename name of cube file
!> \param scaling scale values before storing
!> \param parallel_read ...
!> \param silent ...
!> \par History
!> Created [M.Watkins] (01.2014)
!> Use blocking, collective MPI read for parallel simulations [Nico Holmberg] (05.2017)
! **************************************************************************************************
SUBROUTINE cube_to_pw(grid, filename, scaling, parallel_read)
SUBROUTINE cube_to_pw(grid, filename, scaling, parallel_read, silent)
TYPE(pw_type), POINTER :: grid
CHARACTER(len=*), INTENT(in) :: filename
REAL(kind=dp), INTENT(in) :: scaling
LOGICAL, INTENT(in) :: parallel_read
LOGICAL, INTENT(in), OPTIONAL :: silent
CHARACTER(len=*), PARAMETER :: routineN = 'cube_to_pw'
INTEGER, PARAMETER :: entry_len = 13, num_entries_line = 6
@ -243,6 +249,7 @@ CONTAINS
size_of_z, tag
INTEGER, DIMENSION(3) :: lbounds, lbounds_local, npoints, &
npoints_local, ubounds, ubounds_local
LOGICAL :: be_silent
REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: buffer
REAL(kind=dp), DIMENSION(3) :: dr, rdum
@ -250,7 +257,11 @@ CONTAINS
CALL timeset(routineN, handle)
!get rs grids and parallel envnment
be_silent = .FALSE.
IF (PRESENT(silent)) THEN
be_silent = silent
END IF
!get rs grids and parallel environment
gid = grid%pw_grid%para%group
my_rank = grid%pw_grid%para%my_pos
num_pe = grid%pw_grid%para%group_size
@ -274,7 +285,7 @@ CONTAINS
ALLOCATE (buffer(lbounds(3):ubounds(3)))
IF (my_rank == 0) THEN
IF (output_unit > 0) THEN
IF (output_unit > 0 .AND. .NOT. be_silent) THEN
WRITE (output_unit, FMT="(/,T2,A,/,/,T2,A,/)") "Reading the cube file: ", TRIM(filename)
END IF
@ -343,7 +354,7 @@ CONTAINS
IF (MODULO(size_of_z, num_entries_line) /= 0) &
num_linebreak = num_linebreak + 1
msglen = (size_of_z*entry_len + num_linebreak)*mpi_character_size
CALL cube_to_pw_parallel(grid, filename, scaling, msglen)
CALL cube_to_pw_parallel(grid, filename, scaling, msglen, silent=silent)
END IF
CALL timestop(handle)
@ -357,15 +368,17 @@ CONTAINS
!> \param filename name of cube file
!> \param scaling scale values before storing
!> \param msglen the size of each grid slice along z-axis in bytes
!> \param silent ...
!> \par History
!> Created [Nico Holmberg] (05.2017)
! **************************************************************************************************
SUBROUTINE cube_to_pw_parallel(grid, filename, scaling, msglen)
SUBROUTINE cube_to_pw_parallel(grid, filename, scaling, msglen, silent)
TYPE(pw_type), POINTER :: grid
CHARACTER(len=*), INTENT(in) :: filename
REAL(kind=dp), INTENT(in) :: scaling
INTEGER, INTENT(in) :: msglen
LOGICAL, INTENT(in), OPTIONAL :: silent
INTEGER, PARAMETER :: entry_len = 13, num_entries_line = 6
@ -379,13 +392,18 @@ CONTAINS
num_pe, offset_global, output_unit, pos, readstat, size_of_z, tag
CHARACTER(LEN=msglen), ALLOCATABLE, DIMENSION(:) :: readbuffer
CHARACTER(LEN=msglen) :: tmp
LOGICAL :: should_read(2)
LOGICAL :: be_silent, should_read(2)
REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: buffer
REAL(kind=dp), DIMENSION(3) :: dr, rdum
TYPE(mp_file_descriptor_type) :: mp_file_type
output_unit = cp_logger_get_default_io_unit()
be_silent = .FALSE.
IF (PRESENT(silent)) THEN
be_silent = silent
END IF
!get rs grids and parallel envnment
gid = grid%pw_grid%para%group
my_rank = grid%pw_grid%para%my_pos
@ -409,7 +427,7 @@ CONTAINS
! Read header information and determine byte offset of cube data on master process
IF (my_rank == 0) THEN
IF (output_unit > 0) THEN
IF (output_unit > 0 .AND. .NOT. be_silent) THEN
WRITE (output_unit, FMT="(/,T2,A,/,/,T2,A,/)") "Reading the cube file: ", TRIM(filename)
END IF
@ -535,7 +553,7 @@ CONTAINS
! Check that cube was correctly read using intrinsic read on master who sends data to everyone
buffer = 0.0_dp
IF (my_rank == 0) THEN
IF (output_unit > 0) THEN
IF (output_unit > 0 .AND. .NOT. be_silent) THEN
WRITE (output_unit, FMT="(/,T2,A,/,/,T2,A)") "Reading the cube file: ", filename
END IF

14
src/qs_energy_utils.F
View file

@ -57,6 +57,7 @@ MODULE qs_energy_utils
USE qs_scf, ONLY: scf
USE qs_tddfpt2_methods, ONLY: tddfpt
USE scf_control_types, ONLY: scf_control_type
USE tip_scan_methods, ONLY: tip_scanning
USE xas_methods, ONLY: xas
USE xas_tdp_methods, ONLY: xas_tdp
#include "./base/base_uses.f90"
@ -216,13 +217,14 @@ CONTAINS
CHARACTER(len=*), PARAMETER :: routineN = 'qs_energies_properties'
INTEGER :: handle
LOGICAL :: do_et, do_et_proj
LOGICAL :: do_et, do_et_proj, do_tip_scan
TYPE(atprop_type), POINTER :: atprop
TYPE(dft_control_type), POINTER :: dft_control
TYPE(pw_env_type), POINTER :: pw_env
TYPE(pw_p_type) :: v_hartree_rspace
TYPE(qs_energy_type), POINTER :: energy
TYPE(section_vals_type), POINTER :: input, proj_section, rest_b_section
TYPE(section_vals_type), POINTER :: input, proj_section, rest_b_section, &
tip_scan_section
NULLIFY (atprop, energy, pw_env)
CALL timeset(routineN, handle)
@ -304,6 +306,14 @@ CONTAINS
CALL tddfpt(qs_env)
END IF
! tip scan
NULLIFY (tip_scan_section)
tip_scan_section => section_vals_get_subs_vals(qs_env%input, "PROPERTIES%TIP_SCAN")
CALL section_vals_get(tip_scan_section, explicit=do_tip_scan)
IF (do_tip_scan) THEN
CALL tip_scanning(qs_env, tip_scan_section)
END IF
CALL timestop(handle)
END SUBROUTINE qs_energies_properties

6
src/qs_external_potential.F
View file

@ -80,9 +80,6 @@ CONTAINS
CALL get_qs_env(qs_env, dft_control=dft_control)
IF (dft_control%apply_external_potential) THEN
IF (dft_control%eval_external_potential) THEN
!deb
!write(6,*) "EXTERNAL ENERGY ",dft_control%eval_external_potential
!deb
CALL get_qs_env(qs_env, vee=v_ee)
IF (dft_control%expot_control%maxwell_solver) THEN
scaling_factor = dft_control%expot_control%scaling_factor
@ -168,9 +165,6 @@ CONTAINS
IF (dft_control%apply_external_potential) THEN
!ensure that external potential is loaded to grid
IF (dft_control%eval_external_potential) THEN
!deb
!write(6,*) "EXTERNAL FORCE/CORE CALL external_e_potential"
!deb
CALL external_e_potential(qs_env)
END IF
my_force = .FALSE.

41
src/qs_scf.F
View file

@ -184,15 +184,19 @@ CONTAINS
! **************************************************************************************************
!> \brief perform an scf procedure in the given qs_env
!> \param qs_env the qs_environment where to perform the scf procedure
!> \param has_converged ...
!> \param total_scf_steps ...
!> \par History
!> 02.2003 introduced scf_env, moved real work to scf_env_do_scf [fawzi]
!> \author fawzi
!> \note
! **************************************************************************************************
SUBROUTINE scf(qs_env)
SUBROUTINE scf(qs_env, has_converged, total_scf_steps)
TYPE(qs_environment_type), POINTER :: qs_env
LOGICAL, INTENT(OUT), OPTIONAL :: has_converged
INTEGER, INTENT(OUT), OPTIONAL :: total_scf_steps
INTEGER :: ihistory, max_scf_tmp
INTEGER :: ihistory, max_scf_tmp, tsteps
LOGICAL :: converged, outer_scf_loop, should_stop
LOGICAL, SAVE :: first_step_flag = .TRUE.
REAL(KIND=dp), DIMENSION(:, :), POINTER :: gradient_history, variable_history
@ -205,6 +209,12 @@ CONTAINS
NULLIFY (scf_env)
logger => cp_get_default_logger()
CPASSERT(ASSOCIATED(qs_env))
IF (PRESENT(has_converged)) THEN
has_converged = .FALSE.
END IF
IF (PRESENT(total_scf_steps)) THEN
total_scf_steps = 0
END IF
CALL get_qs_env(qs_env, scf_env=scf_env, input=input, &
dft_control=dft_control, scf_control=scf_control)
IF (scf_control%max_scf > 0) THEN
@ -231,7 +241,7 @@ CONTAINS
IF (.NOT. dft_control%qs_control%cdft) THEN
CALL scf_env_do_scf(scf_env=scf_env, scf_control=scf_control, qs_env=qs_env, &
converged=converged, should_stop=should_stop)
converged=converged, should_stop=should_stop, total_scf_steps=tsteps)
ELSE
! Third SCF loop needed for CDFT with OT to properly restart OT inner loop
CALL cdft_scf(qs_env=qs_env, should_stop=should_stop)
@ -291,6 +301,13 @@ CONTAINS
IF (dft_control%qs_control%cdft) &
CALL cdft_control_cleanup(dft_control%qs_control%cdft_control)
IF (PRESENT(has_converged)) THEN
has_converged = converged
END IF
IF (PRESENT(total_scf_steps)) THEN
total_scf_steps = tsteps
END IF
END IF
END SUBROUTINE scf
@ -302,6 +319,7 @@ CONTAINS
!> \param qs_env the qs_env, the scf_env lives in
!> \param converged will be true / false if converged is reached
!> \param should_stop ...
!> \param total_scf_steps ...
!> \par History
!> long history, see cvs and qs_scf module history
!> 02.2003 introduced scf_env [fawzi]
@ -311,12 +329,13 @@ CONTAINS
!> \author Matthias Krack
!> \note
! **************************************************************************************************
SUBROUTINE scf_env_do_scf(scf_env, scf_control, qs_env, converged, should_stop)
SUBROUTINE scf_env_do_scf(scf_env, scf_control, qs_env, converged, should_stop, total_scf_steps)
TYPE(qs_scf_env_type), POINTER :: scf_env
TYPE(scf_control_type), POINTER :: scf_control
TYPE(qs_environment_type), POINTER :: qs_env
LOGICAL, INTENT(OUT) :: converged, should_stop
INTEGER, INTENT(OUT) :: total_scf_steps
CHARACTER(LEN=*), PARAMETER :: routineN = 'scf_env_do_scf'
@ -568,6 +587,7 @@ CONTAINS
END DO scf_outer_loop
converged = inner_loop_converged .AND. outer_loop_converged
total_scf_steps = total_steps
IF (dft_control%qs_control%cdft) &
dft_control%qs_control%cdft_control%total_steps = &
@ -938,7 +958,7 @@ CONTAINS
CHARACTER(len=*), PARAMETER :: routineN = 'cdft_scf'
INTEGER :: handle, iatom, ispin, ivar, nmo, nvar, &
output_unit
output_unit, tsteps
LOGICAL :: cdft_loop_converged, converged, &
exit_cdft_loop, first_iteration, &
my_uocc, uniform_occupation
@ -994,7 +1014,7 @@ CONTAINS
CALL outer_loop_switch(scf_env, scf_control, cdft_control, cdft2ot)
! Solve electronic structure with fixed value of constraint
CALL scf_env_do_scf(scf_env=scf_env, scf_control=scf_control, qs_env=qs_env, &
converged=converged, should_stop=should_stop)
converged=converged, should_stop=should_stop, total_scf_steps=tsteps)
! Decide whether to reuse the preconditioner on the next iteration
IF (cdft_control%reuse_precond) THEN
! For convergence in exactly one step, the preconditioner is always reused (assuming max_reuse > 0)
@ -1181,7 +1201,8 @@ CONTAINS
CHARACTER(len=default_path_length) :: project_name
INTEGER :: counter, handle, i, ispin, iter_count, &
iwork, j, max_scf, nspins, nsteps, &
nvar, nwork, output_unit, pwork, twork
nvar, nwork, output_unit, pwork, &
tsteps, twork
LOGICAL :: converged, explicit_jacobian, &
should_build, should_stop, &
use_md_history
@ -1296,7 +1317,7 @@ CONTAINS
CALL qs_ks_did_change(ks_env, potential_changed=.TRUE.)
CALL outer_loop_switch(scf_env, scf_control, cdft_control, cdft2ot)
CALL scf_env_do_scf(scf_env=scf_env, scf_control=scf_control, qs_env=qs_env, &
converged=converged, should_stop=should_stop)
converged=converged, should_stop=should_stop, total_scf_steps=tsteps)
CALL outer_loop_switch(scf_env, scf_control, cdft_control, ot2cdft)
! Update (iter_count + 1) element of gradient and print constraint info
scf_env%outer_scf%iter_count = scf_env%outer_scf%iter_count + 1
@ -1378,7 +1399,7 @@ CONTAINS
CHARACTER(len=default_path_length) :: project_name
INTEGER :: handle, i, ispin, iter_count, &
max_linesearch, max_scf, nspins, &
nsteps, nvar, output_unit
nsteps, nvar, output_unit, tsteps
LOGICAL :: continue_ls, continue_ls_exit, converged, do_linesearch, found_solution, &
reached_maxls, should_exit, should_stop, sign_changed
LOGICAL, ALLOCATABLE, DIMENSION(:) :: positive_sign
@ -1510,7 +1531,7 @@ CONTAINS
CALL qs_ks_did_change(ks_env, potential_changed=.TRUE.)
CALL outer_loop_switch(scf_env, scf_control, cdft_control, cdft2ot)
CALL scf_env_do_scf(scf_env=scf_env, scf_control=scf_control, qs_env=qs_env, &
converged=converged, should_stop=should_stop)
converged=converged, should_stop=should_stop, total_scf_steps=tsteps)
CALL outer_loop_switch(scf_env, scf_control, cdft_control, ot2cdft)
! Update (iter_count + 1) element of gradient and print constraint info
scf_env%outer_scf%iter_count = scf_env%outer_scf%iter_count + 1

315
src/tip_scan_methods.F Normal file
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@ -0,0 +1,315 @@
!--------------------------------------------------------------------------------------------------!
! CP2K: A general program to perform molecular dynamics simulations !
! Copyright 2000-2021 CP2K developers group <https://cp2k.org> !
! !
! SPDX-License-Identifier: GPL-2.0-or-later !
!--------------------------------------------------------------------------------------------------!
MODULE tip_scan_methods
USE cp_control_types, ONLY: dft_control_type
USE cp_files, ONLY: close_file,&
open_file
USE cp_log_handling, ONLY: cp_get_default_logger,&
cp_logger_get_default_io_unit,&
cp_logger_type
USE cp_output_handling, ONLY: silent_print_level
USE cp_para_types, ONLY: cp_para_env_type
USE cp_realspace_grid_cube, ONLY: cp_cube_to_pw
USE input_section_types, ONLY: section_vals_type,&
section_vals_val_get
USE kinds, ONLY: default_string_length,&
dp
USE message_passing, ONLY: mp_bcast
USE pw_env_types, ONLY: pw_env_get,&
pw_env_type
USE pw_grid_types, ONLY: pw_grid_type
USE pw_grids, ONLY: pw_grid_create,&
pw_grid_release,&
pw_grid_setup
USE pw_methods, ONLY: pw_axpy,&
pw_structure_factor,&
pw_transfer,&
pw_zero
USE pw_pool_types, ONLY: pw_pool_create_pw,&
pw_pool_give_back_pw,&
pw_pool_type
USE pw_types, ONLY: COMPLEXDATA1D,&
REALDATA3D,&
REALSPACE,&
RECIPROCALSPACE,&
pw_create,&
pw_p_type,&
pw_type
USE qs_environment_types, ONLY: get_qs_env,&
qs_environment_type
USE qs_ks_types, ONLY: qs_ks_env_type,&
set_ks_env
USE qs_mo_types, ONLY: deallocate_mo_set,&
duplicate_mo_set,&
mo_set_p_type,&
reassign_allocated_mos
USE qs_scf, ONLY: scf
USE tip_scan_types, ONLY: read_scanning_section,&
release_scanning_type,&
scanning_type
#include "./base/base_uses.f90"
IMPLICIT NONE
PRIVATE
CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'tip_scan_methods'
PUBLIC :: tip_scanning
! **************************************************************************************************
CONTAINS
! **************************************************************************************************
!> \brief Perform tip scanning calculation.
!> \param qs_env Quickstep environment
!> input_section Tip Scan Section
!> \param input_section ...
!> \par History
!> * 05.2021 created [JGH]
! **************************************************************************************************
SUBROUTINE tip_scanning(qs_env, input_section)
TYPE(qs_environment_type), POINTER :: qs_env
TYPE(section_vals_type), POINTER :: input_section
CHARACTER(LEN=*), PARAMETER :: routineN = 'tip_scanning'
CHARACTER(LEN=default_string_length) :: cname
INTEGER :: handle, iounit, iscan, iset, nscan, &
nset, plevel, tsteps
LOGICAL :: do_tip_scan, expot, scf_converged
REAL(KIND=dp), DIMENSION(3) :: rpos
TYPE(cp_logger_type), POINTER :: logger
TYPE(dft_control_type), POINTER :: dft_control
TYPE(mo_set_p_type), DIMENSION(:), POINTER :: mos, mos_ref
TYPE(pw_env_type), POINTER :: pw_env
TYPE(pw_p_type), POINTER :: sf, vee, vref, vtip
TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
TYPE(qs_ks_env_type), POINTER :: ks_env
TYPE(scanning_type) :: scan_env
CALL timeset(routineN, handle)
NULLIFY (logger)
logger => cp_get_default_logger()
CALL section_vals_val_get(input_section, "_SECTION_PARAMETERS_", l_val=do_tip_scan)
IF (do_tip_scan) THEN
iounit = cp_logger_get_default_io_unit(logger)
cname = logger%iter_info%project_name
logger%iter_info%project_name = logger%iter_info%project_name//"+TIP_SCAN"
plevel = logger%iter_info%print_level
logger%iter_info%print_level = silent_print_level
IF (iounit > 0) THEN
WRITE (iounit, "(T2,A)") "TIP SCAN| Perform a Tip Scanning Calculation"
END IF
! read the input section
CALL read_scanning_section(scan_env, input_section)
! read tip potential file
CALL read_tip_file(qs_env, scan_env)
CALL get_qs_env(qs_env, ks_env=ks_env, pw_env=pw_env, &
dft_control=dft_control)
expot = dft_control%apply_external_potential
dft_control%apply_external_potential = .TRUE.
NULLIFY (vee, vtip)
IF (expot) THEN
! save external potential
CALL get_qs_env(qs_env, vee=vee)
END IF
! scratch memory for tip potentials and structure factor
CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool)
ALLOCATE (vtip)
CALL pw_pool_create_pw(auxbas_pw_pool, vtip%pw, use_data=REALDATA3D)
vtip%pw%in_space = REALSPACE
CALL pw_zero(vtip%pw)
NULLIFY (sf, vref)
ALLOCATE (sf, vref)
CALL pw_pool_create_pw(auxbas_pw_pool, vref%pw, use_data=COMPLEXDATA1D)
vref%pw%in_space = RECIPROCALSPACE
CALL pw_zero(vref%pw)
CALL pw_pool_create_pw(auxbas_pw_pool, sf%pw, use_data=COMPLEXDATA1D)
sf%pw%in_space = RECIPROCALSPACE
! get the reference tip potential and store it in reciprocal space (vref)
CALL pw_transfer(scan_env%tip_pw_g, vref%pw)
! store reference MOs
CALL get_qs_env(qs_env, mos=mos)
nset = SIZE(mos)
ALLOCATE (mos_ref(nset))
DO iset = 1, nset
CALL duplicate_mo_set(mos_ref(iset)%mo_set, mos(iset)%mo_set)
END DO
nscan = scan_env%num_scan_points
IF (iounit > 0) THEN
WRITE (iounit, "(T2,A,T74,I7)") "TIP SCAN| Number of scanning points ", nscan
WRITE (iounit, "(T2,A)") "TIP SCAN| Start scanning ..."
END IF
DO iscan = 1, nscan
IF (iounit > 0) THEN
WRITE (iounit, "(T2,A,I7)", advance="NO") "TIP SCAN| Scan point ", iscan
END IF
! shift the reference tip potential
rpos(1:3) = scan_env%tip_pos(1:3, iscan) - scan_env%ref_point(1:3)
CALL shift_tip_potential(vref, sf, vtip, rpos)
! set the external potential
IF (ASSOCIATED(vee)) THEN
CALL pw_axpy(vee%pw, vtip%pw, alpha=1.0_dp)
END IF
CALL set_ks_env(ks_env, vee=vtip)
! reset MOs
CALL get_qs_env(qs_env, mos=mos)
DO iset = 1, nset
CALL reassign_allocated_mos(mos(iset)%mo_set, mos_ref(iset)%mo_set)
END DO
! Calculate electronic structure
CALL scf(qs_env, has_converged=scf_converged, total_scf_steps=tsteps)
IF (iounit > 0) THEN
IF (scf_converged) THEN
WRITE (iounit, "(T25,A,I4,A)") "SCF converged in ", tsteps, " steps"
ELSE
WRITE (iounit, "(T31,A)") "SCF did not converge!"
END IF
END IF
END DO
CALL release_scanning_type(scan_env)
IF (iounit > 0) THEN
WRITE (iounit, "(T2,A)") "TIP SCAN| ... end scanning"
END IF
dft_control%apply_external_potential = expot
IF (expot) THEN
! restore vee
CALL set_ks_env(ks_env, vee=vee)
ELSE
NULLIFY (vee)
CALL set_ks_env(ks_env, vee=vee)
END IF
CALL pw_pool_give_back_pw(auxbas_pw_pool, vtip%pw)
CALL pw_pool_give_back_pw(auxbas_pw_pool, vref%pw)
CALL pw_pool_give_back_pw(auxbas_pw_pool, sf%pw)
DEALLOCATE (vtip, sf, vref)
logger%iter_info%print_level = plevel
logger%iter_info%project_name = cname
! reset MOs
CALL get_qs_env(qs_env, mos=mos)
DO iset = 1, nset
CALL reassign_allocated_mos(mos(iset)%mo_set, mos_ref(iset)%mo_set)
CALL deallocate_mo_set(mos_ref(iset)%mo_set)
END DO
DEALLOCATE (mos_ref)
END IF
CALL timestop(handle)
END SUBROUTINE tip_scanning
! **************************************************************************************************
!> \brief Shift tip potential in reciprocal space
!> \param vref ...
!> \param sf ...
!> \param vtip ...
!> \param rpos ...
!> \par History
!> * 05.2021 created [JGH]
! **************************************************************************************************
SUBROUTINE shift_tip_potential(vref, sf, vtip, rpos)
TYPE(pw_p_type), POINTER :: vref, sf, vtip
REAL(KIND=dp), DIMENSION(3), INTENT(IN) :: rpos
CHARACTER(LEN=*), PARAMETER :: routineN = 'shift_tip_potential'
INTEGER :: handle
CALL timeset(routineN, handle)
CALL pw_structure_factor(sf%pw, rpos)
sf%pw%cc = vref%pw%cc*sf%pw%cc
CALL pw_transfer(sf%pw, vtip%pw)
CALL timestop(handle)
END SUBROUTINE shift_tip_potential
! **************************************************************************************************
!> \brief Read tip potential from cube file. Allow any spacing and cell size
!> \param qs_env ...
!> \param scan_env ...
!> \par History
!> * 05.2021 created [JGH]
! **************************************************************************************************
SUBROUTINE read_tip_file(qs_env, scan_env)
TYPE(qs_environment_type), POINTER :: qs_env
TYPE(scanning_type), INTENT(INOUT) :: scan_env
CHARACTER(LEN=*), PARAMETER :: routineN = 'read_tip_file'
INTEGER :: extunit, i, nat
INTEGER, DIMENSION(3) :: npts
REAL(KIND=dp) :: scaling
REAL(KIND=dp), DIMENSION(3) :: rdum
REAL(KIND=dp), DIMENSION(3, 3) :: dcell
TYPE(cp_para_env_type), POINTER :: para_env
TYPE(pw_grid_type), POINTER :: pw_grid
TYPE(pw_type), POINTER :: pw
CALL get_qs_env(qs_env, para_env=para_env)
IF (para_env%ionode) THEN
CALL open_file(file_name=scan_env%tip_cube_file, &
file_status="OLD", &
file_form="FORMATTED", &
file_action="READ", &
unit_number=extunit)
!skip header comments
DO i = 1, 2
READ (extunit, *)
ENDDO
READ (extunit, *) nat, rdum
DO i = 1, 3
READ (extunit, *) npts(i), dcell(i, 1:3)
dcell(i, 1:3) = npts(i)*dcell(i, 1:3)
ENDDO
CALL close_file(unit_number=extunit)
END IF
CALL mp_bcast(npts, para_env%source, para_env%group)
CALL mp_bcast(dcell, para_env%source, para_env%group)
NULLIFY (pw, pw_grid)
CALL pw_grid_create(pw_grid, para_env%group)
CALL pw_grid_setup(dcell, pw_grid, npts=npts)
CALL pw_create(pw, pw_grid, use_data=REALDATA3D, in_space=REALSPACE)
!deb
scaling = 0.1_dp
!deb
CALL cp_cube_to_pw(pw, scan_env%tip_cube_file, scaling, silent=.TRUE.)
scan_env%tip_pw_r => pw
NULLIFY (pw)
CALL pw_create(pw, pw_grid, use_data=COMPLEXDATA1D, in_space=RECIPROCALSPACE)
CALL pw_transfer(scan_env%tip_pw_r, pw)
scan_env%tip_pw_g => pw
CALL pw_grid_release(pw_grid)
END SUBROUTINE read_tip_file
END MODULE tip_scan_methods

172
src/tip_scan_types.F Normal file
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@ -0,0 +1,172 @@
!--------------------------------------------------------------------------------------------------!
! CP2K: A general program to perform molecular dynamics simulations !
! Copyright 2000-2021 CP2K developers group <https://cp2k.org> !
! !
! SPDX-License-Identifier: GPL-2.0-or-later !
!--------------------------------------------------------------------------------------------------!
MODULE tip_scan_types
USE input_section_types, ONLY: section_vals_type,&
section_vals_val_get
USE kinds, ONLY: default_string_length,&
dp
USE pw_types, ONLY: pw_release,&
pw_type
#include "./base/base_uses.f90"
IMPLICIT NONE
PRIVATE
CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'tip_scan_types'
PUBLIC :: scanning_type, release_scanning_type, read_scanning_section
! **************************************************************************************************
TYPE scanning_type
INTEGER :: num_scan_points
REAL(KIND=dp), DIMENSION(3) :: ref_point
REAL(KIND=dp), DIMENSION(:, :), &
ALLOCATABLE :: tip_pos
CHARACTER(LEN=default_string_length) :: tip_cube_file
TYPE(pw_type), POINTER :: tip_pw_r
TYPE(pw_type), POINTER :: tip_pw_g
END TYPE scanning_type
! **************************************************************************************************
CONTAINS
! **************************************************************************************************
!> \brief ...
!> \param scan_info ...
!> \param input_section ...
! **************************************************************************************************
SUBROUTINE read_scanning_section(scan_info, input_section)
TYPE(scanning_type), INTENT(INOUT) :: scan_info
TYPE(section_vals_type), POINTER :: input_section
CHARACTER(len=*), PARAMETER :: routineN = 'read_scanning_section'
CHARACTER(LEN=default_string_length) :: schar
INTEGER :: ii, ix, iy, iz, nx, ny, nz
INTEGER, DIMENSION(:), POINTER :: ilist
REAL(KIND=dp) :: dx, dy, dz
REAL(KIND=dp), DIMENSION(:), POINTER :: rlist, rpoint
CALL section_vals_val_get(input_section, "SCAN_DIRECTION", c_val=schar)
CALL section_vals_val_get(input_section, "REFERENCE_POINT", r_vals=rpoint)
CALL section_vals_val_get(input_section, "SCAN_POINTS", i_vals=ilist)
CALL section_vals_val_get(input_section, "SCAN_STEP", r_vals=rlist)
nx = 1
ny = 1
nz = 1
dx = 0.0_dp
dy = 0.0_dp
dz = 0.0_dp
SELECT CASE (schar)
CASE ("X")
CPASSERT(SIZE(ilist) >= 1)
CPASSERT(SIZE(rlist) >= 1)
nx = ilist(1)
dx = rlist(1)
CASE ("Y")
CPASSERT(SIZE(ilist) >= 1)
CPASSERT(SIZE(rlist) >= 1)
ny = ilist(1)
dy = rlist(1)
CASE ("Z")
CPASSERT(SIZE(ilist) >= 1)
CPASSERT(SIZE(rlist) >= 1)
nz = ilist(1)
dz = rlist(1)
CASE ("XY")
CPASSERT(SIZE(ilist) >= 2)
CPASSERT(SIZE(rlist) >= 2)
nx = ilist(1)
ny = ilist(2)
dx = rlist(1)
dy = rlist(2)
CASE ("XZ")
CPASSERT(SIZE(ilist) >= 2)
CPASSERT(SIZE(rlist) >= 2)
nx = ilist(1)
nz = ilist(2)
dx = rlist(1)
dz = rlist(2)
CASE ("YZ")
CPASSERT(SIZE(ilist) >= 2)
CPASSERT(SIZE(rlist) >= 2)
ny = ilist(1)
nz = ilist(2)
dy = rlist(1)
dz = rlist(2)
CASE ("XYZ")
CPASSERT(SIZE(ilist) >= 3)
CPASSERT(SIZE(rlist) >= 3)
nx = ilist(1)
ny = ilist(2)
nz = ilist(3)
dx = rlist(1)
dy = rlist(2)
dz = rlist(3)
CASE DEFAULT
CPABORT("Invalid Scan Type")
END SELECT
scan_info%ref_point(1:3) = rpoint(1:3)
scan_info%num_scan_points = nx*ny*nz
ALLOCATE (scan_info%tip_pos(3, nx*ny*nz))
rpoint(1) = rpoint(1) - 0.5_dp*(nx - 1)*dx
rpoint(2) = rpoint(2) - 0.5_dp*(ny - 1)*dy
rpoint(3) = rpoint(3) - 0.5_dp*(nz - 1)*dz
ii = 0
DO iz = 1, nz
DO iy = 1, ny
DO ix = 1, nx
ii = ii + 1
scan_info%tip_pos(1, ii) = rpoint(1) + (ix - 1)*dx
scan_info%tip_pos(2, ii) = rpoint(2) + (iy - 1)*dy
scan_info%tip_pos(3, ii) = rpoint(3) + (iz - 1)*dz
END DO
END DO
END DO
! tip potential file name
CALL section_vals_val_get(input_section, "TIP_FILENAME", c_val=schar)
scan_info%tip_cube_file = schar
NULLIFY (scan_info%tip_pw_r)
NULLIFY (scan_info%tip_pw_g)
END SUBROUTINE read_scanning_section
! **************************************************************************************************
!> \brief ...
!> \param scan_info ...
! **************************************************************************************************
SUBROUTINE release_scanning_type(scan_info)
TYPE(scanning_type), INTENT(INOUT) :: scan_info
CHARACTER(len=*), PARAMETER :: routineN = 'release_scanning_type'
scan_info%num_scan_points = 0
scan_info%ref_point = 0.0_dp
IF (ALLOCATED(scan_info%tip_pos)) THEN
DEALLOCATE (scan_info%tip_pos)
END IF
IF (ASSOCIATED(scan_info%tip_pw_r)) THEN
CALL pw_release(scan_info%tip_pw_r)
END IF
IF (ASSOCIATED(scan_info%tip_pw_g)) THEN
CALL pw_release(scan_info%tip_pw_g)
END IF
END SUBROUTINE release_scanning_type
END MODULE tip_scan_types

5
src/xas_tp_scf.F
View file

@ -646,7 +646,8 @@ CONTAINS
CHARACTER(LEN=*), PARAMETER :: routineN = 'xes_scf_once'
INTEGER :: handle, ispin, istate, my_spin, nmo, &
nvirtual, nvirtual2, output_unit
nvirtual, nvirtual2, output_unit, &
tsteps
REAL(KIND=dp), DIMENSION(:), POINTER :: all_evals, eigenvalues
TYPE(cp_fm_type), POINTER :: all_vectors, mo_coeff
TYPE(cp_logger_type), POINTER :: logger
@ -692,7 +693,7 @@ CONTAINS
ENDIF
CALL scf_env_do_scf(scf_env=scf_env, scf_control=scf_control, qs_env=qs_env, &
converged=converged, should_stop=should_stop)
converged=converged, should_stop=should_stop, total_scf_steps=tsteps)
CALL scf_env_cleanup(scf_env)
END IF

1
tests/QS/regtest-tipscan/TEST_FILES Normal file
View file

@ -0,0 +1 @@
benzene.inp 1 1.0E-12 0.000000000000000

78
tests/QS/regtest-tipscan/benzene.inp Normal file
View file

@ -0,0 +1,78 @@
&GLOBAL
PROJECT C6H6
RUN_TYPE ENERGY
PRINT_LEVEL LOW
&END GLOBAL
&FORCE_EVAL
METHOD QS
&PROPERTIES
&TIP_SCAN ON
SCAN_DIRECTION XY
REFERENCE_POINT 0.0 0.0 5.0
SCAN_POINTS 3 3
SCAN_STEP 0.25 0.25
TIP_FILENAME ./vpot.cube
&END
&END
&DFT
# &PRINT
# &V_HARTREE_CUBE ON
# FILENAME ./vhpot
# STRIDE 4 4 4
# &END
# &END
&MGRID
CUTOFF 200
&END MGRID
&QS
EPS_DEFAULT 1.0E-8
&END QS
&SCF
## SCF_GUESS ATOMIC
SCF_GUESS RESTART
MAX_SCF 10
EPS_SCF 1.0E-6
&OT ON
MINIMIZER DIIS
PRECONDITIONER FULL_ALL
&END
&OUTER_SCF
MAX_SCF 10
EPS_SCF 1.0E-6
&END
&END SCF
&XC
&XC_FUNCTIONAL Pade
&END XC_FUNCTIONAL
&END XC
&END DFT
&SUBSYS
&CELL
ABC 10.0 10.0 10.0
PERIODIC NONE
&END CELL
&COORD
UNIT BOHR
C 2.27353301545502 -1.31262489848446 0.00000000000000
C 2.27353301545502 1.31262489848446 0.00000000000000
C 0.00000000000000 2.62524979696891 0.00000000000000
C -2.27353301545502 1.31262489848446 0.00000000000000
C -2.27353301545502 -1.31262489848446 0.00000000000000
C 0.00000000000000 -2.62524979696891 0.00000000000000
H 4.03777188872899 -2.33120868688398 0.00000000000000
H 4.03777188872899 2.33120868688398 0.00000000000000
H 0.00000000000000 4.66241737376797 0.00000000000000
H -4.03777188872899 2.33120868688398 0.00000000000000
H -4.03777188872899 -2.33120868688398 0.00000000000000
H 0.00000000000000 -4.66241737376797 0.00000000000000
&END COORD
&KIND H
BASIS_SET DZV-GTH-PADE
POTENTIAL GTH-PADE-q1
&END KIND
&KIND C
BASIS_SET DZVP-GTH-PADE
POTENTIAL GTH-PADE-q4
&END KIND
&END SUBSYS
&END FORCE_EVAL

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