comp-chem/cp2k
1
0
Fork 0
mirror of https://github.com/cp2k/cp2k.git synced 2026-07-28 22:25:32 -04:00
Code Issues Projects Releases Packages Wiki Activity Actions

TDDFT/Linear Response : Add GAPW/GAPW_XC and ADMM/GAPW options (#2200)

Browse source 
* GAPW_XC bug fix for linear response

* GAPW/GAPW_XC linear response refactoring

* Prettify and update regtests

* Remove filter and adjust regtest value

* Pretty

* Linear response for ADMM/GAPW

* TDDFT/ADMM/GAPW excitation energies. More regtests. Some refactoring.

* Merge with upstream

* Fix memory leak and non-assocoated pointer argument
This commit is contained in:
Juerg Hutter 2022-07-15 17:34:29 +02:00 • committed by GitHub
parent c2e362352c
commit 866bbfbfee
No known key found for this signature in database
GPG key ID: 4AEE18F83AFDEB23
25 changed files with 704 additions and 153 deletions
Download patch file Download diff file Expand all files Collapse all files

8
src/admm_methods.F
View file

@ -101,12 +101,12 @@ MODULE admm_methods
PUBLIC :: admm_mo_calc_rho_aux, &
admm_mo_merge_ks_matrix, &
admm_mo_merge_derivs, &
admm_aux_response_density, &
calc_mixed_overlap_force, &
calc_aux_mo_derivs_none, &
scale_dm, &
admm_fit_mo_coeffs, &
admm_update_ks_atom, &
admm_aux_reponse_density, &
calc_admm_mo_derivatives, &
calc_admm_ovlp_forces, &
admm_projection_derivative
@ -2496,12 +2496,12 @@ CONTAINS
!> \param dm ...
!> \param dm_admm ...
! **************************************************************************************************
SUBROUTINE admm_aux_reponse_density(qs_env, dm, dm_admm)
SUBROUTINE admm_aux_response_density(qs_env, dm, dm_admm)
TYPE(qs_environment_type), INTENT(IN), POINTER :: qs_env
TYPE(dbcsr_p_type), DIMENSION(:), INTENT(IN) :: dm
TYPE(dbcsr_p_type), DIMENSION(:), INTENT(INOUT) :: dm_admm
CHARACTER(LEN=*), PARAMETER :: routineN = 'admm_aux_reponse_density'
CHARACTER(LEN=*), PARAMETER :: routineN = 'admm_aux_response_density'
INTEGER :: handle, ispin, nao, nao_aux, ncol, nspins
TYPE(admm_type), POINTER :: admm_env
@ -2532,6 +2532,6 @@ CONTAINS
CALL timestop(handle)
END SUBROUTINE admm_aux_reponse_density
END SUBROUTINE admm_aux_response_density
END MODULE admm_methods

10
src/qs_collocate_density.F
View file

@ -1617,15 +1617,6 @@ CONTAINS
! Figure out which task_list to use.
my_soft_valid = .FALSE.
IF (PRESENT(soft_valid)) my_soft_valid = soft_valid
! IF (my_soft_valid) THEN
! !TODO: Why does soft_valid overrule task_list_external?
! CALL get_ks_env(ks_env, task_list_soft=task_list)
! ELSE IF (PRESENT(task_list_external)) THEN
! task_list => task_list_external
! ELSE
! CALL get_ks_env(ks_env, task_list=task_list)
! END IF
!deb
IF (PRESENT(task_list_external)) THEN
task_list => task_list_external
ELSEIF (my_soft_valid) THEN
@ -1633,7 +1624,6 @@ CONTAINS
ELSE
CALL get_ks_env(ks_env, task_list=task_list)
END IF
!deb
CPASSERT(ASSOCIATED(task_list))
! Figure out which pw_env to use.

9
src/qs_gapw_densities.F
View file

@ -128,12 +128,13 @@ CONTAINS
CALL get_atomic_kind(atomic_kind_set(ikind), atom_list=atom_list, natom=natom)
CALL get_qs_kind(my_kind_set(ikind), paw_atom=paw_atom)
! Calculate rho1_h and rho1_s on the radial grids centered on the atomic position
IF (paw_atom) &
!Calculate rho1_h and rho1_s on the radial grids centered on the atomic position
IF (paw_atom) THEN
CALL calculate_rho_atom(para_env, rho_atom_set, my_kind_set(ikind), &
atom_list, natom, nspins, rho1_h_tot, rho1_s_tot)
END IF
! Calculate rho0_h and rho0_s on the radial grids centered on the atomic position
!Calculate rho0_h and rho0_s on the radial grids centered on the atomic position
IF (my_do_rho0) &
CALL calculate_rho0_atom(gapw_control, rho_atom_set, rho0_atom_set, rho0_mpole, &
atom_list, natom, ikind, my_kind_set(ikind), rho0_h_tot)
@ -151,7 +152,7 @@ CONTAINS
IF (my_do_rho0) THEN
rho0_mpole%total_rho0_h = -rho0_h_tot
! Put the rho0_soft on the global grid
!Put the rho0_soft on the global grid
CALL put_rho0_on_grid(qs_env, rho0_mpole, tot_rs_int)
IF (ABS(rho0_h_tot) .GE. 1.0E-5_dp) THEN
IF (ABS(1.0_dp - ABS(tot_rs_int/rho0_h_tot)) .GT. 1.0E-3_dp) THEN

24
src/qs_kpp1_env_methods.F
View file

@ -83,6 +83,7 @@ MODULE qs_kpp1_env_methods
USE qs_ks_methods, ONLY: qs_ks_build_kohn_sham_matrix
USE qs_p_env_types, ONLY: qs_p_env_type
USE qs_rho0_ggrid, ONLY: integrate_vhg0_rspace
USE qs_rho_atom_types, ONLY: rho_atom_type
USE qs_rho_types, ONLY: qs_rho_get,&
qs_rho_type
USE qs_vxc_atom, ONLY: calculate_xc_2nd_deriv_atom
@ -233,6 +234,7 @@ CONTAINS
TYPE(pw_poisson_type), POINTER :: poisson_env
TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
TYPE(qs_rho_type), POINTER :: rho
TYPE(rho_atom_type), DIMENSION(:), POINTER :: rho1_atom_set, rho_atom_set
TYPE(section_vals_type), POINTER :: input, scf_section
CALL timeset(routineN, handle)
@ -276,7 +278,7 @@ CONTAINS
CALL qs_rho_get(rho, rho_ao=rho_ao)
CALL qs_rho_get(rho1, rho_g=rho1_g)
! gets the tmp grids
! gets the tmp grids
CPASSERT(ASSOCIATED(pw_env))
CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool, &
poisson_env=poisson_env)
@ -288,8 +290,7 @@ CONTAINS
IF (gapw .OR. gapw_xc) &
CALL prepare_gapw_den(qs_env, p_env%local_rho_set, do_rho0=(.NOT. gapw_xc))
! *** calculate the hartree potential on the total density ***
! *** calculate the hartree potential on the total density ***
CALL pw_pool_create_pw(auxbas_pw_pool, rho1_tot_gspace%pw, &
use_data=COMPLEXDATA1D, &
in_space=RECIPROCALSPACE)
@ -325,7 +326,7 @@ CONTAINS
CALL pw_pool_give_back_pw(auxbas_pw_pool, rho1_tot_gspace%pw)
! *** calculate the xc potential ***
! *** calculate the xc potential ***
IF (gapw_xc) THEN
CALL qs_rho_get(rho1_xc, rho_r=rho1_r, tau_r=tau1_r)
ELSE
@ -390,8 +391,12 @@ CONTAINS
IF (SIZE(v_xc_tau) /= nspins) CALL pw_pool_give_back_pw(auxbas_pw_pool, v_xc_tau(2)%pw)
END IF
IF (gapw) CALL calculate_xc_2nd_deriv_atom(p_env%local_rho_set, qs_env, xc_section, para_env, &
do_tddft=do_tddft, do_triplet=do_triplet)
IF (gapw .OR. gapw_xc) THEN
CALL get_qs_env(qs_env, rho_atom_set=rho_atom_set)
rho1_atom_set => p_env%local_rho_set%rho_atom_set
CALL calculate_xc_2nd_deriv_atom(rho_atom_set, rho1_atom_set, qs_env, xc_section, para_env, &
do_tddft=do_tddft, do_triplet=do_triplet)
END IF
DO ispin = 1, SIZE(rho1_r_pw)
CALL pw_release(rho1_r_pw(ispin)%pw)
@ -541,6 +546,13 @@ CONTAINS
psmat(1:ns, 1:1) => rho_ao(1:ns)
CALL update_ks_atom(qs_env, ksmat, psmat, forces=my_calc_forces, tddft=.TRUE., &
rho_atom_external=p_env%local_rho_set%rho_atom_set)
ELSEIF (gapw_xc) THEN
ns = SIZE(p_env%kpp1)
ksmat(1:ns, 1:1) => p_env%kpp1(1:ns)
ns = SIZE(rho_ao)
psmat(1:ns, 1:1) => rho_ao(1:ns)
CALL update_ks_atom(qs_env, ksmat, psmat, forces=my_calc_forces, tddft=.TRUE., &
rho_atom_external=p_env%local_rho_set%rho_atom_set)
END IF
CALL pw_pool_give_back_pw(auxbas_pw_pool, v_hartree_rspace%pw)

74
src/qs_linres_kernel.F
View file

@ -50,7 +50,8 @@ MODULE qs_linres_kernel
section_vals_val_get
USE kg_correction, ONLY: kg_ekin_subset
USE kg_environment_types, ONLY: kg_environment_type
USE kinds, ONLY: dp
USE kinds, ONLY: default_string_length,&
dp
USE lri_environment_types, ONLY: lri_density_type,&
lri_environment_type,&
lri_kind_type
@ -89,9 +90,11 @@ MODULE qs_linres_kernel
USE qs_ks_atom, ONLY: update_ks_atom
USE qs_ks_types, ONLY: qs_ks_env_type
USE qs_linres_types, ONLY: linres_control_type
USE qs_neighbor_list_types, ONLY: neighbor_list_set_p_type
USE qs_p_env_methods, ONLY: p_env_finish_kpp1
USE qs_p_env_types, ONLY: qs_p_env_type
USE qs_rho0_ggrid, ONLY: integrate_vhg0_rspace
USE qs_rho_atom_types, ONLY: rho_atom_type
USE qs_rho_types, ONLY: qs_rho_get,&
qs_rho_type
USE qs_vxc_atom, ONLY: calculate_xc_2nd_deriv_atom
@ -200,6 +203,7 @@ CONTAINS
TYPE(qs_kpp1_env_type), POINTER :: kpp1_env
TYPE(qs_ks_env_type), POINTER :: ks_env
TYPE(qs_rho_type), POINTER :: rho, rho1, rho1_xc, rho1a, rho_aux
TYPE(rho_atom_type), DIMENSION(:), POINTER :: rho1_atom_set, rho_atom_set
TYPE(section_vals_type), POINTER :: input, xc_section, xc_section_aux
CALL timeset(routineN, handle)
@ -315,11 +319,15 @@ CONTAINS
IF (deriv2_analytic) THEN
CALL qs_rho_get(rho1a, rho_r=rho1_r, tau_r=tau1_r)
CALL qs_fxc_analytic(rho, rho1_r, tau1_r, xc_section, auxbas_pw_pool, lr_triplet, v_xc, v_xc_tau)
IF (gapw) CALL calculate_xc_2nd_deriv_atom(p_env%local_rho_set, qs_env, xc_section, para_env, &
do_tddft=.FALSE., do_triplet=lr_triplet)
IF (gapw .OR. gapw_xc) THEN
CALL get_qs_env(qs_env, rho_atom_set=rho_atom_set)
rho1_atom_set => p_env%local_rho_set%rho_atom_set
CALL calculate_xc_2nd_deriv_atom(rho_atom_set, rho1_atom_set, qs_env, xc_section, para_env, &
do_tddft=.FALSE., do_triplet=lr_triplet)
END IF
ELSE
CALL qs_fxc_fdiff(ks_env, rho, rho1a, xc_section, 6, lr_triplet, v_xc, v_xc_tau)
CPASSERT(.NOT. gapw)
CPASSERT((.NOT. gapw) .AND. (.NOT. gapw_xc))
END IF
DO ispin = 1, nspins
@ -357,7 +365,7 @@ CONTAINS
IF (gapw_xc) THEN
! XC and Hartree are integrated separatedly
! XC uses the sofft basis set only
! XC uses the soft basis set only
IF (nspins == 1) THEN
@ -480,7 +488,6 @@ CONTAINS
END DO
IF (gapw) THEN
IF (.NOT. ((nspins == 1 .AND. lr_triplet))) THEN
CALL Vh_1c_gg_integrals(qs_env, energy_hartree_1c, &
p_env%hartree_local%ecoul_1c, &
@ -491,17 +498,22 @@ CONTAINS
calculate_forces=.FALSE., &
local_rho_set=p_env%local_rho_set)
END IF
! *** Add single atom contributions to the KS matrix ***
! remap pointer
ns = SIZE(p_env%kpp1)
ksmat(1:ns, 1:1) => p_env%kpp1(1:ns)
ns = SIZE(rho_ao)
psmat(1:ns, 1:1) => rho_ao(1:ns)
CALL update_ks_atom(qs_env, ksmat, psmat, forces=.FALSE., tddft=.TRUE., &
rho_atom_external=p_env%local_rho_set%rho_atom_set)
ELSEIF (gapw_xc) THEN
ns = SIZE(p_env%kpp1)
ksmat(1:ns, 1:1) => p_env%kpp1(1:ns)
ns = SIZE(rho_ao)
psmat(1:ns, 1:1) => rho_ao(1:ns)
CALL update_ks_atom(qs_env, ksmat, psmat, forces=.FALSE., tddft=.TRUE., &
rho_atom_external=p_env%local_rho_set%rho_atom_set)
END IF
! KG embedding, contribution of kinetic energy functional to kernel
@ -813,21 +825,27 @@ CONTAINS
CHARACTER(len=*), PARAMETER :: routineN = 'apply_xc_admm'
INTEGER :: handle, ispin, nspins
CHARACTER(LEN=default_string_length) :: basis_type
INTEGER :: handle, ispin, ns, nspins
INTEGER, DIMENSION(2, 3) :: bo
LOGICAL :: lsd
LOGICAL :: gapw, lsd
REAL(KIND=dp) :: alpha
TYPE(admm_type), POINTER :: admm_env
TYPE(cp_para_env_type), POINTER :: para_env
TYPE(dbcsr_p_type) :: xcmat
TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s
TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: ksmat, psmat
TYPE(dft_control_type), POINTER :: dft_control
TYPE(linres_control_type), POINTER :: linres_control
TYPE(neighbor_list_set_p_type), DIMENSION(:), &
POINTER :: sab_aux_fit
TYPE(pw_env_type), POINTER :: pw_env
TYPE(pw_p_type), DIMENSION(:), POINTER :: rho1_aux_g, rho1_aux_r, tau_pw, v_xc, &
v_xc_tau
TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
TYPE(rho_atom_type), DIMENSION(:), POINTER :: rho1_atom_set, rho_atom_set
TYPE(section_vals_type), POINTER :: xc_fun_section, xc_section
TYPE(task_list_type), POINTER :: task_list_aux_fit
TYPE(task_list_type), POINTER :: task_list
TYPE(xc_rho_cflags_type) :: needs
TYPE(xc_rho_set_type) :: rho1_set
@ -840,8 +858,6 @@ CONTAINS
! nothing to do
ELSE
CALL get_qs_env(qs_env=qs_env, linres_control=linres_control)
CPASSERT(.NOT. dft_control%qs_control%gapw)
CPASSERT(.NOT. dft_control%qs_control%gapw_xc)
CPASSERT(.NOT. dft_control%qs_control%lrigpw)
CPASSERT(.NOT. linres_control%lr_triplet)
@ -859,7 +875,8 @@ CONTAINS
CALL dbcsr_create(xcmat%matrix, template=matrix_s(1)%matrix)
CALL get_qs_env(qs_env, admm_env=admm_env)
CALL get_admm_env(admm_env, task_list_aux_fit=task_list_aux_fit)
gapw = admm_env%do_gapw
CALL qs_rho_get(p_env%rho1_admm, rho_r=rho1_aux_r, rho_g=rho1_aux_g)
xc_section => admm_env%xc_section_aux
bo = rho1_aux_r(1)%pw%pw_grid%bounds_local
@ -885,6 +902,21 @@ CONTAINS
END IF
CALL xc_rho_set_release(rho1_set)
basis_type = "AUX_FIT"
CALL get_qs_env(qs_env, para_env=para_env)
CALL get_admm_env(admm_env, task_list_aux_fit=task_list)
IF (admm_env%do_gapw) THEN
CALL prepare_gapw_den(qs_env, local_rho_set=p_env%local_rho_set_admm, &
do_rho0=.FALSE., kind_set_external=admm_env%admm_gapw_env%admm_kind_set)
rho_atom_set => admm_env%admm_gapw_env%local_rho_set%rho_atom_set
rho1_atom_set => p_env%local_rho_set%rho_atom_set
CALL calculate_xc_2nd_deriv_atom(rho_atom_set, rho1_atom_set, qs_env, xc_section, para_env, &
do_tddft=.FALSE., do_triplet=.FALSE., &
kind_set_external=admm_env%admm_gapw_env%admm_kind_set)
basis_type = "AUX_FIT_SOFT"
task_list => admm_env%admm_gapw_env%task_list
END IF
alpha = 1.0_dp
IF (nspins == 1) alpha = 2.0_dp
@ -894,10 +926,22 @@ CONTAINS
CALL dbcsr_set(xcmat%matrix, 0.0_dp)
CALL integrate_v_rspace(v_rspace=v_xc(ispin), hmat=xcmat, qs_env=qs_env, &
calculate_forces=.FALSE., basis_type="AUX_FIT", &
task_list_external=task_list_aux_fit)
task_list_external=task_list)
CALL dbcsr_add(p_env%kpp1_admm(ispin)%matrix, xcmat%matrix, 1.0_dp, alpha)
END DO
IF (admm_env%do_gapw) THEN
CALL get_admm_env(admm_env, sab_aux_fit=sab_aux_fit)
ns = SIZE(p_env%kpp1_admm)
ksmat(1:ns, 1:1) => p_env%kpp1_admm(1:ns)
psmat(1:ns, 1:1) => p_env%p1_admm(1:ns)
CALL update_ks_atom(qs_env, ksmat, psmat, forces=.FALSE., tddft=.TRUE., &
rho_atom_external=p_env%local_rho_set_admm%rho_atom_set, &
kind_set_external=admm_env%admm_gapw_env%admm_kind_set, &
oce_external=admm_env%admm_gapw_env%oce, &
sab_external=sab_aux_fit)
END IF
DO ispin = 1, nspins
CALL pw_pool_give_back_pw(auxbas_pw_pool, v_xc(ispin)%pw)
END DO

6
src/qs_linres_methods.F
View file

@ -66,6 +66,7 @@ MODULE qs_linres_methods
USE qs_2nd_kernel_ao, ONLY: build_dm_response
USE qs_environment_types, ONLY: get_qs_env,&
qs_environment_type
USE qs_gapw_densities, ONLY: prepare_gapw_den
USE qs_linres_kernel, ONLY: apply_op_2
USE qs_linres_types, ONLY: linres_control_type
USE qs_loc_methods, ONLY: qs_loc_driver
@ -615,6 +616,11 @@ CONTAINS
CALL get_qs_env(qs_env, rho=rho) ! that could be called before
CALL qs_rho_update_rho(rho, qs_env=qs_env) ! that could be called before
IF (dft_control%qs_control%gapw) THEN
CALL prepare_gapw_den(qs_env)
ELSEIF (dft_control%qs_control%gapw_xc) THEN
CALL prepare_gapw_den(qs_env, do_rho0=.FALSE.)
END IF
DO ispin = 1, nspins
CALL dbcsr_set(p_env%kpp1(ispin)%matrix, 0.0_dp)

76
src/qs_p_env_methods.F
View file

@ -14,8 +14,9 @@
!> 22-08-2002, TCH, started development
! **************************************************************************************************
MODULE qs_p_env_methods
USE admm_methods, ONLY: admm_aux_reponse_density
USE admm_types, ONLY: admm_type,&
USE admm_methods, ONLY: admm_aux_response_density
USE admm_types, ONLY: admm_gapw_type,&
admm_type,&
get_admm_env
USE atomic_kind_types, ONLY: atomic_kind_type
USE cp_blacs_env, ONLY: cp_blacs_env_type
@ -68,7 +69,8 @@ MODULE qs_p_env_methods
USE input_section_types, ONLY: section_vals_get,&
section_vals_get_subs_vals,&
section_vals_type
USE kinds, ONLY: dp
USE kinds, ONLY: default_string_length,&
dp
USE preconditioner_types, ONLY: init_preconditioner
USE pw_env_types, ONLY: pw_env_type
USE pw_types, ONLY: pw_p_type
@ -89,10 +91,12 @@ MODULE qs_p_env_methods
USE qs_matrix_pools, ONLY: mpools_get
USE qs_mo_types, ONLY: get_mo_set,&
mo_set_p_type
USE qs_neighbor_list_types, ONLY: neighbor_list_set_p_type
USE qs_p_env_types, ONLY: qs_p_env_type
USE qs_rho0_ggrid, ONLY: rho0_s_grid_create
USE qs_rho0_methods, ONLY: init_rho0
USE qs_rho_atom_methods, ONLY: allocate_rho_atom_internals
USE qs_rho_atom_methods, ONLY: allocate_rho_atom_internals,&
calculate_rho_atom_coeff
USE qs_rho_methods, ONLY: qs_rho_rebuild,&
qs_rho_update_rho
USE qs_rho_types, ONLY: qs_rho_create,&
@ -143,6 +147,8 @@ CONTAINS
CHARACTER(len=*), PARAMETER :: routineN = 'p_env_create'
INTEGER :: handle, n_ao, n_mo, n_spins, natom, spin
TYPE(admm_gapw_type), POINTER :: admm_gapw_env
TYPE(admm_type), POINTER :: admm_env
TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
TYPE(cp_blacs_env_type), POINTER :: blacs_env
TYPE(cp_fm_pool_p_type), DIMENSION(:), POINTER :: ao_mo_fm_pools, mo_mo_fm_pools
@ -200,6 +206,14 @@ CONTAINS
CALL dbcsr_set(p_env%p1_admm(spin)%matrix, 0.0_dp)
END DO
END IF
CALL get_qs_env(qs_env, admm_env=admm_env)
IF (admm_env%do_gapw) THEN
CALL get_qs_env(qs_env, atomic_kind_set=atomic_kind_set)
admm_gapw_env => admm_env%admm_gapw_env
CALL local_rho_set_create(p_env%local_rho_set_admm)
CALL allocate_rho_atom_internals(p_env%local_rho_set_admm%rho_atom_set, atomic_kind_set, &
admm_gapw_env%admm_kind_set, dft_control, para_env)
END IF
END IF
CALL mpools_get(qs_env%mpools, ao_mo_fm_pools=ao_mo_fm_pools, &
@ -247,9 +261,9 @@ CONTAINS
name="p_env%psi0d")
END IF
!----------------------!
! GAPW initializations !
!----------------------!
!------------------------------!
! GAPW/GAPW_XC initializations !
!------------------------------!
IF (dft_control%qs_control%gapw) THEN
CALL get_qs_env(qs_env, &
atomic_kind_set=atomic_kind_set, &
@ -265,6 +279,13 @@ CONTAINS
CALL rho0_s_grid_create(pw_env, p_env%local_rho_set%rho0_mpole)
CALL hartree_local_create(p_env%hartree_local)
CALL init_coulomb_local(p_env%hartree_local, natom)
ELSEIF (dft_control%qs_control%gapw_xc) THEN
CALL get_qs_env(qs_env, &
atomic_kind_set=atomic_kind_set, &
qs_kind_set=qs_kind_set)
CALL local_rho_set_create(p_env%local_rho_set)
CALL allocate_rho_atom_internals(p_env%local_rho_set%rho_atom_set, atomic_kind_set, &
qs_kind_set, dft_control, para_env)
END IF
!------------------------!
@ -390,19 +411,23 @@ CONTAINS
CHARACTER(LEN=*), PARAMETER :: routineN = 'p_env_update_rho'
CHARACTER(LEN=default_string_length) :: basis_type
INTEGER :: handle, ispin
TYPE(admm_type), POINTER :: admm_env
TYPE(cp_para_env_type), POINTER :: para_env
TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: rho1_ao
TYPE(dft_control_type), POINTER :: dft_control
TYPE(neighbor_list_set_p_type), DIMENSION(:), &
POINTER :: sab_aux_fit
TYPE(pw_p_type), DIMENSION(:), POINTER :: rho_g_aux, rho_r_aux
TYPE(qs_ks_env_type), POINTER :: ks_env
TYPE(qs_rho_type), POINTER :: rho
TYPE(task_list_type), POINTER :: task_list
CALL timeset(routineN, handle)
CALL get_qs_env(qs_env, rho=rho, dft_control=dft_control)
CALL get_qs_env(qs_env, dft_control=dft_control)
IF (dft_control%do_admm) CALL admm_aux_reponse_density(qs_env, p_env%p1, p_env%p1_admm)
IF (dft_control%do_admm) CALL admm_aux_response_density(qs_env, p_env%p1, p_env%p1_admm)
CALL qs_rho_get(p_env%rho1, rho_ao=rho1_ao)
DO ispin = 1, SIZE(rho1_ao)
@ -410,24 +435,25 @@ CONTAINS
END DO
CALL qs_rho_update_rho(rho_struct=p_env%rho1, &
rho_xc_external=p_env%rho1_xc, &
local_rho_set=p_env%local_rho_set, &
qs_env=qs_env)
IF (dft_control%do_admm) THEN
IF (dft_control%admm_control%aux_exch_func /= do_admm_aux_exch_func_none) THEN
NULLIFY (ks_env, rho1_ao, rho_g_aux, rho_r_aux, task_list)
CALL get_qs_env(qs_env, &
ks_env=ks_env, &
dft_control=dft_control)
CALL get_qs_env(qs_env, ks_env=ks_env, admm_env=admm_env)
basis_type = "AUX_FIT"
CALL get_admm_env(qs_env%admm_env, task_list_aux_fit=task_list)
IF (admm_env%do_gapw) THEN
basis_type = "AUX_FIT_SOFT"
task_list => admm_env%admm_gapw_env%task_list
END IF
CALL qs_rho_get(p_env%rho1_admm, &
rho_ao=rho1_ao, &
rho_g=rho_g_aux, &
rho_r=rho_r_aux)
DO ispin = 1, SIZE(rho1_ao)
CALL dbcsr_copy(rho1_ao(ispin)%matrix, p_env%p1_admm(ispin)%matrix)
CALL calculate_rho_elec(ks_env=ks_env, &
@ -435,9 +461,17 @@ CONTAINS
rho=rho_r_aux(ispin), &
rho_gspace=rho_g_aux(ispin), &
soft_valid=.FALSE., &
basis_type="AUX_FIT", &
basis_type=basis_type, &
task_list_external=task_list)
END DO
IF (admm_env%do_gapw) THEN
CALL get_qs_env(qs_env, para_env=para_env)
CALL get_admm_env(admm_env, sab_aux_fit=sab_aux_fit)
CALL calculate_rho_atom_coeff(qs_env, rho1_ao, &
rho_atom_set=p_env%local_rho_set_admm%rho_atom_set, &
qs_kind_set=admm_env%admm_gapw_env%admm_kind_set, &
oce=admm_env%admm_gapw_env%oce, sab=sab_aux_fit, para_env=para_env)
END IF
END IF
END IF
@ -798,18 +832,22 @@ CONTAINS
END IF
END DO
IF (ASSOCIATED(p_env%local_rho_set)) THEN
IF (gapw) THEN
CALL qs_rho_update_rho(rho_struct=p_env%rho1, qs_env=qs_env, local_rho_set=p_env%local_rho_set)
ELSEIF (gapw_xc) THEN
CALL qs_rho_update_rho(rho_struct=p_env%rho1, qs_env=qs_env, rho_xc_external=p_env%rho1_xc, &
local_rho_set=p_env%local_rho_set)
ELSE
CALL qs_rho_update_rho(rho_struct=p_env%rho1, qs_env=qs_env)
END IF
IF (fdiff) THEN
CPASSERT(.NOT. (gapw .OR. gapw_xc))
CALL kpp1_calc_k_p_p1_fdiff(qs_env=qs_env, &
k_p_p1=p_env%kpp1, rho=rho, rho1=p_env%rho1)
ELSE
CALL kpp1_calc_k_p_p1(p_env=p_env, qs_env=qs_env, &
rho1=p_env%rho1, rho1_xc=p_env%rho1)
rho1=p_env%rho1, rho1_xc=p_env%rho1_xc)
END IF
DO ispin = 1, n_spins

36
src/qs_p_env_types.F
View file

@ -58,28 +58,33 @@ MODULE qs_p_env_types
!> for the moment no smearing of the orbitals.
! **************************************************************************************************
TYPE qs_p_env_type
LOGICAL :: orthogonal_orbitals
TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: kpp1 => NULL(), kpp1_admm => NULL(), p1 => NULL(), w1 => NULL()
TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: p1_admm => NULL()
TYPE(cp_fm_p_type), DIMENSION(:), POINTER :: m_epsilon => NULL(), &
psi0d => NULL(), S_psi0 => NULL(), Smo_inv => NULL()
TYPE(qs_kpp1_env_type), POINTER :: kpp1_env => NULL()
LOGICAL :: orthogonal_orbitals
TYPE(qs_kpp1_env_type), POINTER :: kpp1_env => NULL()
TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: kpp1 => NULL()
TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: kpp1_admm => NULL()
TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: p1 => NULL()
TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: p1_admm => NULL()
TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: w1 => NULL()
TYPE(cp_fm_p_type), DIMENSION(:), POINTER :: m_epsilon => NULL()
TYPE(cp_fm_p_type), DIMENSION(:), POINTER :: psi0d => NULL()
TYPE(cp_fm_p_type), DIMENSION(:), POINTER :: S_psi0 => NULL()
TYPE(cp_fm_p_type), DIMENSION(:), POINTER :: Smo_inv => NULL()
TYPE(qs_rho_type), POINTER :: rho1 => NULL()
TYPE(qs_rho_type), POINTER :: rho1_xc => NULL()
TYPE(qs_rho_type), POINTER :: rho1_admm => NULL()
INTEGER, DIMENSION(2) :: n_mo, & ! no of molecular orbitals
n_ao ! no of basis functions
INTEGER, DIMENSION(2) :: n_mo, & ! no of molecular orbitals
n_ao ! no of basis functions
! GAPW stuff
TYPE(hartree_local_type), POINTER :: hartree_local => NULL()
TYPE(local_rho_type), POINTER :: local_rho_set => NULL()
TYPE(hartree_local_type), POINTER :: hartree_local => NULL()
TYPE(local_rho_type), POINTER :: local_rho_set => NULL()
TYPE(local_rho_type), POINTER :: local_rho_set_admm => NULL()
! Linear Response Modules
TYPE(cp_fm_p_type), DIMENSION(:), POINTER :: PS_psi0 => NULL()
TYPE(cp_fm_p_type), DIMENSION(:), POINTER :: PS_psi0 => NULL()
! preconditioner matrix should be symmetric and positive definite
TYPE(preconditioner_type), DIMENSION(:), POINTER :: preconditioner => NULL()
LOGICAL :: new_preconditioner
LOGICAL :: new_preconditioner
TYPE(preconditioner_type), DIMENSION(:), POINTER :: preconditioner => NULL()
END TYPE qs_p_env_type
@ -123,6 +128,9 @@ CONTAINS
IF (ASSOCIATED(p_env%hartree_local)) THEN
CALL hartree_local_release(p_env%hartree_local)
END IF
IF (ASSOCIATED(p_env%local_rho_set_admm)) THEN
CALL local_rho_set_release(p_env%local_rho_set_admm)
END IF
IF (ASSOCIATED(p_env%PS_psi0)) THEN
CALL cp_fm_vect_dealloc(p_env%PS_psi0)
END IF

45
src/qs_tddfpt2_densities.F
View file

@ -6,6 +6,8 @@
!--------------------------------------------------------------------------------------------------!
MODULE qs_tddfpt2_densities
USE admm_types, ONLY: admm_type,&
get_admm_env
USE cp_control_types, ONLY: dft_control_type
USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm,&
copy_fm_to_dbcsr
@ -14,19 +16,25 @@ MODULE qs_tddfpt2_densities
USE cp_gemm_interface, ONLY: cp_gemm
USE dbcsr_api, ONLY: dbcsr_p_type,&
dbcsr_scale
USE kinds, ONLY: dp
USE kinds, ONLY: default_string_length,&
dp
USE pw_env_types, ONLY: pw_env_get
USE pw_pool_types, ONLY: pw_pool_type
USE pw_types, ONLY: pw_p_type
USE qs_collocate_density, ONLY: calculate_rho_elec
USE qs_environment_types, ONLY: get_qs_env,&
qs_environment_type
USE qs_gapw_densities, ONLY: prepare_gapw_den
USE qs_ks_types, ONLY: qs_ks_env_type
USE qs_local_rho_types, ONLY: local_rho_type
USE qs_neighbor_list_types, ONLY: neighbor_list_set_p_type
USE qs_rho_atom_methods, ONLY: calculate_rho_atom_coeff
USE qs_rho_methods, ONLY: qs_rho_copy,&
qs_rho_update_rho
USE qs_rho_types, ONLY: qs_rho_get,&
qs_rho_type
USE qs_tddfpt2_subgroups, ONLY: tddfpt_subgroup_env_type
USE task_list_types, ONLY: task_list_type
#include "./base/base_uses.f90"
IMPLICIT NONE
@ -102,6 +110,7 @@ CONTAINS
pw_env_external=sub_env%pw_env, &
task_list_external=sub_env%task_list_orb_soft, &
para_env_external=sub_env%para_env)
CALL prepare_gapw_den(qs_env, local_rho_set=sub_env%local_rho_set)
ELSEIF (dft_control%qs_control%gapw_xc) THEN
CALL qs_rho_update_rho(rho_orb_struct, qs_env, &
rho_xc_external=rho_xc_struct, &
@ -112,6 +121,7 @@ CONTAINS
para_env_external=sub_env%para_env)
CALL pw_env_get(sub_env%pw_env, auxbas_pw_pool=auxbas_pw_pool)
CALL qs_rho_copy(rho_xc_struct, rho_orb_struct, auxbas_pw_pool, nspins)
CALL prepare_gapw_den(qs_env, local_rho_set=sub_env%local_rho_set, do_rho0=.FALSE.)
ELSE
CALL qs_rho_update_rho(rho_orb_struct, qs_env, &
pw_env_external=sub_env%pw_env, &
@ -127,6 +137,7 @@ CONTAINS
!> \brief Project a charge density expressed in primary basis set into the auxiliary basis set.
!> \param rho_orb_struct response density in primary basis set
!> \param rho_aux_fit_struct response density in auxiliary basis set (modified on exit)
!> \param local_rho_set GAPW density of auxiliary basis set density
!> \param qs_env Quickstep environment
!> \param sub_env parallel (sub)group environment
!> \param wfm_rho_orb work dense matrix with shape [nao x nao] distributed among
@ -142,32 +153,47 @@ CONTAINS
!> tddfpt_construct_ground_state_orb_density() and tddfpt_construct_aux_fit_density()
!> in order to avoid code duplication [Sergey Chulkov]
! **************************************************************************************************
SUBROUTINE tddfpt_construct_aux_fit_density(rho_orb_struct, rho_aux_fit_struct, qs_env, sub_env, &
SUBROUTINE tddfpt_construct_aux_fit_density(rho_orb_struct, rho_aux_fit_struct, local_rho_set, &
qs_env, sub_env, &
wfm_rho_orb, wfm_rho_aux_fit, wfm_aux_orb)
TYPE(qs_rho_type), POINTER :: rho_orb_struct, rho_aux_fit_struct
TYPE(local_rho_type), POINTER :: local_rho_set
TYPE(qs_environment_type), POINTER :: qs_env
TYPE(tddfpt_subgroup_env_type), INTENT(in) :: sub_env
TYPE(cp_fm_type), POINTER :: wfm_rho_orb, wfm_rho_aux_fit, wfm_aux_orb
CHARACTER(LEN=*), PARAMETER :: routineN = 'tddfpt_construct_aux_fit_density'
CHARACTER(LEN=default_string_length) :: basis_type
INTEGER :: handle, ispin, nao, nao_aux, nspins
REAL(kind=dp), DIMENSION(:), POINTER :: tot_rho_aux_fit_r
TYPE(admm_type), POINTER :: admm_env
TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: rho_ao_aux_fit, rho_ao_orb
TYPE(neighbor_list_set_p_type), DIMENSION(:), &
POINTER :: sab_aux_fit
TYPE(pw_p_type), DIMENSION(:), POINTER :: rho_aux_fit_g, rho_aux_fit_r
TYPE(qs_ks_env_type), POINTER :: ks_env
TYPE(task_list_type), POINTER :: task_list
CALL timeset(routineN, handle)
CPASSERT(ASSOCIATED(sub_env%admm_A))
CALL get_qs_env(qs_env, ks_env=ks_env)
CALL get_qs_env(qs_env, ks_env=ks_env, admm_env=admm_env)
CALL qs_rho_get(rho_orb_struct, rho_ao=rho_ao_orb)
CALL qs_rho_get(rho_aux_fit_struct, rho_ao=rho_ao_aux_fit, rho_g=rho_aux_fit_g, &
rho_r=rho_aux_fit_r, tot_rho_r=tot_rho_aux_fit_r)
nspins = SIZE(rho_ao_orb)
IF (admm_env%do_gapw) THEN
basis_type = "AUX_FIT_SOFT"
task_list => sub_env%task_list_aux_fit_soft
ELSE
basis_type = "AUX_FIT"
task_list => sub_env%task_list_aux_fit
END IF
CALL cp_fm_get_info(sub_env%admm_A, nrow_global=nao_aux, ncol_global=nao)
DO ispin = 1, nspins
! TO DO: consider sub_env%admm_A to be a DBCSR matrix
@ -181,9 +207,18 @@ CONTAINS
CALL calculate_rho_elec(matrix_p=rho_ao_aux_fit(ispin)%matrix, &
rho=rho_aux_fit_r(ispin), rho_gspace=rho_aux_fit_g(ispin), &
total_rho=tot_rho_aux_fit_r(ispin), ks_env=ks_env, &
soft_valid=.FALSE., basis_type="AUX_FIT", &
pw_env_external=sub_env%pw_env, task_list_external=sub_env%task_list_aux_fit)
soft_valid=.FALSE., basis_type=basis_type, &
pw_env_external=sub_env%pw_env, task_list_external=task_list)
END DO
IF (admm_env%do_gapw) THEN
CALL get_admm_env(qs_env%admm_env, sab_aux_fit=sab_aux_fit)
CALL calculate_rho_atom_coeff(qs_env, rho_ao_aux_fit, &
rho_atom_set=local_rho_set%rho_atom_set, &
qs_kind_set=admm_env%admm_gapw_env%admm_kind_set, &
oce=admm_env%admm_gapw_env%oce, sab=sab_aux_fit, para_env=sub_env%para_env)
CALL prepare_gapw_den(qs_env, local_rho_set=local_rho_set, &
do_rho0=.FALSE., kind_set_external=admm_env%admm_gapw_env%admm_kind_set)
END IF
CALL timestop(handle)

49
src/qs_tddfpt2_fhxc.F
View file

@ -6,6 +6,7 @@
!--------------------------------------------------------------------------------------------------!
MODULE qs_tddfpt2_fhxc
USE admm_types, ONLY: admm_type
USE cp_control_types, ONLY: dft_control_type,&
stda_control_type
USE cp_dbcsr_cp2k_link, ONLY: cp_dbcsr_alloc_block_from_nbl
@ -22,7 +23,9 @@ MODULE qs_tddfpt2_fhxc
USE dbcsr_api, ONLY: &
dbcsr_add, dbcsr_copy, dbcsr_create, dbcsr_deallocate_matrix, dbcsr_get_info, &
dbcsr_p_type, dbcsr_release, dbcsr_set, dbcsr_type, dbcsr_type_symmetric
USE kinds, ONLY: dp
USE input_constants, ONLY: do_admm_aux_exch_func_none
USE kinds, ONLY: default_string_length,&
dp
USE lri_environment_types, ONLY: lri_kind_type
USE message_passing, ONLY: mp_sum
USE pw_env_types, ONLY: pw_env_get
@ -42,6 +45,7 @@ MODULE qs_tddfpt2_fhxc
integrate_v_rspace_one_center
USE qs_kernel_types, ONLY: full_kernel_env_type
USE qs_ks_atom, ONLY: update_ks_atom
USE qs_rho_atom_types, ONLY: rho_atom_type
USE qs_rho_methods, ONLY: qs_rho_update_rho,&
qs_rho_update_tddfpt
USE qs_rho_types, ONLY: qs_rho_get
@ -54,6 +58,7 @@ MODULE qs_tddfpt2_fhxc
USE qs_tddfpt2_subgroups, ONLY: tddfpt_subgroup_env_type
USE qs_tddfpt2_types, ONLY: tddfpt_work_matrices
USE qs_vxc_atom, ONLY: calculate_xc_2nd_deriv_atom
USE task_list_types, ONLY: task_list_type
#include "./base/base_uses.f90"
IMPLICIT NONE
@ -103,11 +108,13 @@ CONTAINS
CHARACTER(LEN=*), PARAMETER :: routineN = 'fhxc_kernel'
CHARACTER(LEN=default_string_length) :: basis_type
INTEGER :: handle, ikind, ispin, ivect, nao, &
nao_aux, nkind, nspins, nvects
INTEGER, DIMENSION(:), POINTER :: blk_sizes
INTEGER, DIMENSION(maxspins) :: nactive
LOGICAL :: gapw, gapw_xc
TYPE(admm_type), POINTER :: admm_env
TYPE(cp_fm_type), POINTER :: work_aux_orb, work_orb_orb
TYPE(cp_para_env_type), POINTER :: para_env
TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: A_xc_munu_sub, rho_ia_ao, &
@ -119,6 +126,8 @@ CONTAINS
rho_ia_r_aux_fit, tau_ia_r, &
tau_ia_r_aux_fit, V_rspace_sub
TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
TYPE(rho_atom_type), DIMENSION(:), POINTER :: rho1_atom_set, rho_atom_set
TYPE(task_list_type), POINTER :: task_list
CALL timeset(routineN, handle)
@ -141,6 +150,7 @@ CONTAINS
CALL qs_rho_get(work_matrices%rho_orb_struct_sub, rho_ao=rho_ia_ao, &
rho_g=rho_ia_g, rho_r=rho_ia_r, tau_r=tau_ia_r)
IF (do_hfx .AND. do_admm) THEN
CALL get_qs_env(qs_env, admm_env=admm_env)
CALL qs_rho_get(work_matrices%rho_aux_fit_struct_sub, &
rho_ao=rho_ia_ao_aux_fit, rho_g=rho_ia_g_aux_fit, &
rho_r=rho_ia_r_aux_fit, tau_r=tau_ia_r_aux_fit)
@ -251,19 +261,21 @@ CONTAINS
work_v_xc_tau=work_matrices%wpw_tau_rspace_sub)
END IF
IF (gapw .OR. gapw_xc) THEN
CALL calculate_xc_2nd_deriv_atom(work_matrices%local_rho_set, qs_env, kernel_env%xc_section, &
rho_atom_set => sub_env%local_rho_set%rho_atom_set
rho1_atom_set => work_matrices%local_rho_set%rho_atom_set
CALL calculate_xc_2nd_deriv_atom(rho_atom_set, rho1_atom_set, qs_env, kernel_env%xc_section, &
sub_env%para_env, do_tddfpt2=.TRUE., do_triplet=is_rks_triplets)
END IF
! ADMM correction
IF (do_admm) THEN
IF (do_admm .AND. dft_control%admm_control%aux_exch_func /= do_admm_aux_exch_func_none) THEN
CALL tddfpt_construct_aux_fit_density(rho_orb_struct=work_matrices%rho_orb_struct_sub, &
rho_aux_fit_struct=work_matrices%rho_aux_fit_struct_sub, &
local_rho_set=work_matrices%local_rho_set_admm, &
qs_env=qs_env, sub_env=sub_env, &
wfm_rho_orb=work_matrices%rho_ao_orb_fm_sub, &
wfm_rho_aux_fit=work_matrices%rho_ao_aux_fit_fm_sub, &
wfm_aux_orb=work_matrices%wfm_aux_orb_sub)
! - C_{HF} d^{2}E_{x, ADMM}^{DFT}[\hat{\rho}] / d\hat{\rho}^2
IF (admm_symm) THEN
CALL dbcsr_get_info(rho_ia_ao_aux_fit(1)%matrix, row_blk_size=blk_sizes)
@ -286,6 +298,14 @@ CONTAINS
CALL pw_zero(V_rspace_sub(ispin)%pw)
END DO
IF (admm_env%do_gapw) THEN
basis_type = "AUX_FIT_SOFT"
task_list => sub_env%task_list_aux_fit_soft
ELSE
basis_type = "AUX_FIT"
task_list => sub_env%task_list_aux_fit
END IF
CALL tddfpt_apply_xc(A_ia_rspace=V_rspace_sub, &
kernel_env=kernel_env_admm_aux, &
rho_ia_struct=work_matrices%rho_aux_fit_struct_sub, &
@ -298,9 +318,22 @@ CONTAINS
hmat=A_xc_munu_sub(ispin), &
qs_env=qs_env, calculate_forces=.FALSE., &
pw_env_external=sub_env%pw_env, &
basis_type="AUX_FIT", &
task_list_external=sub_env%task_list_aux_fit)
basis_type=basis_type, &
task_list_external=task_list)
END DO
IF (admm_env%do_gapw) THEN
rho_atom_set => sub_env%local_rho_set_admm%rho_atom_set
rho1_atom_set => work_matrices%local_rho_set_admm%rho_atom_set
CALL calculate_xc_2nd_deriv_atom(rho_atom_set, rho1_atom_set, qs_env, &
kernel_env_admm_aux%xc_section, &
sub_env%para_env, do_tddfpt2=.TRUE., do_triplet=.FALSE., &
kind_set_external=admm_env%admm_gapw_env%admm_kind_set)
CALL update_ks_atom(qs_env, A_xc_munu_sub, rho_ia_ao_aux_fit, forces=.FALSE., tddft=.TRUE., &
rho_atom_external=rho1_atom_set, &
kind_set_external=admm_env%admm_gapw_env%admm_kind_set, &
oce_external=admm_env%admm_gapw_env%oce, &
sab_external=sub_env%sab_aux_fit)
END IF
ALLOCATE (dbwork)
CALL dbcsr_create(dbwork, template=work_matrices%A_ia_munu_sub(1)%matrix)
CALL cp_fm_create(work_aux_orb, &
@ -337,6 +370,10 @@ CONTAINS
is_rks_triplets=is_rks_triplets, pw_env=sub_env%pw_env, &
work_v_xc=work_matrices%wpw_rspace_sub, &
work_v_xc_tau=work_matrices%wpw_tau_rspace_sub)
IF (admm_env%do_gapw) THEN
CPWARN("GAPW/ADMM needs symmetric ADMM kernel")
CPABORT("GAPW/ADMM@TDDFT")
END IF
END IF
END IF

1
src/qs_tddfpt2_methods.F
View file

@ -276,6 +276,7 @@ CONTAINS
CALL tddfpt_construct_aux_fit_density(rho_orb_struct=work_matrices%rho_orb_struct_sub, &
rho_aux_fit_struct=work_matrices%rho_aux_fit_struct_sub, &
local_rho_set=sub_env%local_rho_set_admm, &
qs_env=qs_env, sub_env=sub_env, &
wfm_rho_orb=work_matrices%rho_ao_orb_fm_sub, &
wfm_rho_aux_fit=work_matrices%rho_ao_aux_fit_fm_sub, &

3
src/qs_tddfpt2_operators.F
View file

@ -351,6 +351,9 @@ CONTAINS
xc_section=kernel_env%xc_section, gapw=.FALSE., tddfpt_fac=kernel_env%beta)
DEALLOCATE (rho_ia_g2, rho_ia_r2)
IF (ASSOCIATED(tau_ia_r2)) THEN
DEALLOCATE (tau_ia_r2)
END IF
CALL timestop(handle)

33
src/qs_tddfpt2_subgroups.F
View file

@ -146,6 +146,7 @@ MODULE qs_tddfpt2_subgroups
!> GAPW local atomic grids
TYPE(hartree_local_type), POINTER :: hartree_local => NULL()
TYPE(local_rho_type), POINTER :: local_rho_set => NULL()
TYPE(local_rho_type), POINTER :: local_rho_set_admm => NULL()
END TYPE tddfpt_subgroup_env_type
! **************************************************************************************************
@ -311,12 +312,20 @@ CONTAINS
reorder_grid_ranks=.TRUE.)
END IF
IF (dft_control%do_admm) &
IF (dft_control%do_admm) THEN
CALL tddfpt_build_tasklist(task_list=sub_env%task_list_aux_fit, sab=sub_env%sab_aux_fit, &
basis_type="AUX_FIT", distribution_2d=sub_env%dist_2d, &
pw_env=sub_env%pw_env, qs_env=qs_env, soft_valid=.FALSE., &
skip_load_balance=qs_control%skip_load_balance_distributed, &
reorder_grid_ranks=.FALSE.)
IF (qs_control%gapw .OR. qs_control%gapw_xc) THEN
CALL tddfpt_build_tasklist(task_list=sub_env%task_list_aux_fit_soft, sab=sub_env%sab_aux_fit, &
basis_type="AUX_FIT", distribution_2d=sub_env%dist_2d, &
pw_env=sub_env%pw_env, qs_env=qs_env, soft_valid=.TRUE., &
skip_load_balance=qs_control%skip_load_balance_distributed, &
reorder_grid_ranks=.FALSE.)
END IF
END IF
IF (tddfpt_control%mgrid_is_explicit) &
CALL restore_qs_mgrid(qs_control, mgrid_saved)
@ -326,9 +335,13 @@ CONTAINS
CALL get_qs_env(qs_env, dbcsr_dist=sub_env%dbcsr_dist, &
sab_orb=sub_env%sab_orb, task_list=sub_env%task_list_orb)
IF (dft_control%do_admm) &
CALL get_admm_env(qs_env%admm_env, sab_aux_fit=sub_env%sab_aux_fit, &
IF (dft_control%do_admm) THEN
CALL get_admm_env(admm_env, sab_aux_fit=sub_env%sab_aux_fit, &
task_list_aux_fit=sub_env%task_list_aux_fit)
IF (qs_control%gapw .OR. qs_control%gapw_xc) THEN
sub_env%task_list_aux_fit_soft => admm_env%admm_gapw_env%task_list
END IF
END IF
IF (qs_control%gapw .OR. qs_control%gapw_xc) THEN
CALL get_qs_env(qs_env, task_list_soft=sub_env%task_list_orb_soft)
END IF
@ -358,6 +371,17 @@ CONTAINS
qs_kind_set, dft_control, sub_env%para_env)
END IF
! ADMM/GAPW
IF (dft_control%do_admm) THEN
IF (dft_control%qs_control%gapw .OR. dft_control%qs_control%gapw_xc) THEN
CALL get_qs_env(qs_env, atomic_kind_set=atomic_kind_set)
CALL local_rho_set_create(sub_env%local_rho_set_admm)
CALL allocate_rho_atom_internals(sub_env%local_rho_set_admm%rho_atom_set, atomic_kind_set, &
admm_env%admm_gapw_env%admm_kind_set, &
dft_control, sub_env%para_env)
END IF
END IF
ELSE IF (kernel == tddfpt_kernel_stda) THEN
sub_env%is_mgrid = .FALSE.
NULLIFY (sub_env%dbcsr_dist, sub_env%dist_2d)
@ -432,6 +456,9 @@ CONTAINS
IF (ASSOCIATED(sub_env%hartree_local)) THEN
CALL hartree_local_release(sub_env%hartree_local)
END IF
IF (ASSOCIATED(sub_env%local_rho_set_admm)) THEN
CALL local_rho_set_release(sub_env%local_rho_set_admm)
END IF
! if TDDFPT-specific plane-wave environment has not been requested,
! the pointers sub_env%dbcsr_dist, sub_env%sab_*, and sub_env%task_list_*

14
src/qs_tddfpt2_types.F
View file

@ -197,6 +197,7 @@ MODULE qs_tddfpt2_types
!> GAPW local atomic grids
TYPE(hartree_local_type), POINTER :: hartree_local
TYPE(local_rho_type), POINTER :: local_rho_set
TYPE(local_rho_type), POINTER :: local_rho_set_admm
END TYPE tddfpt_work_matrices
CONTAINS
@ -229,6 +230,7 @@ CONTAINS
INTEGER :: handle, igroup, ispin, istate, nao, &
nao_aux, natom, ngroups, nspins
INTEGER, DIMENSION(maxspins) :: nmo_occ, nmo_virt
TYPE(admm_type), POINTER :: admm_env
TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
TYPE(cp_blacs_env_type), POINTER :: blacs_env
TYPE(cp_fm_struct_p_type), DIMENSION(maxspins) :: fm_struct_evects
@ -258,6 +260,7 @@ CONTAINS
NULLIFY (work_matrices%hartree_local)
NULLIFY (work_matrices%local_rho_set)
NULLIFY (work_matrices%local_rho_set_admm)
NULLIFY (work_matrices%rho_xc_struct_sub)
nspins = SIZE(gs_mos)
@ -456,6 +459,13 @@ CONTAINS
CALL get_qs_env(qs_env, dbcsr_dist=dbcsr_dist)
CALL get_admm_env(qs_env%admm_env, sab_aux_fit=sab_hfx)
dbcsr_template_hfx => matrix_s_aux_fit(1)%matrix
IF (dft_control%qs_control%gapw .OR. dft_control%qs_control%gapw_xc) THEN
CALL get_qs_env(qs_env, admm_env=admm_env, atomic_kind_set=atomic_kind_set)
CALL local_rho_set_create(work_matrices%local_rho_set_admm)
CALL allocate_rho_atom_internals(work_matrices%local_rho_set_admm%rho_atom_set, &
atomic_kind_set, admm_env%admm_gapw_env%admm_kind_set, &
dft_control, sub_env%para_env)
END IF
ELSE
CALL get_qs_env(qs_env, dbcsr_dist=dbcsr_dist, sab_orb=sab_hfx)
dbcsr_template_hfx => matrix_s(1)%matrix
@ -631,6 +641,7 @@ CONTAINS
NULLIFY (work_matrices%hartree_local)
NULLIFY (work_matrices%local_rho_set)
NULLIFY (work_matrices%local_rho_set_admm)
NULLIFY (work_matrices%rho_xc_struct_sub)
CALL timestop(handle)
@ -762,6 +773,9 @@ CONTAINS
IF (ASSOCIATED(work_matrices%local_rho_set)) THEN
CALL local_rho_set_release(work_matrices%local_rho_set)
END IF
IF (ASSOCIATED(work_matrices%local_rho_set_admm)) THEN
CALL local_rho_set_release(work_matrices%local_rho_set_admm)
END IF
IF (ASSOCIATED(work_matrices%hartree_local)) THEN
CALL hartree_local_release(work_matrices%hartree_local)
END IF

37
src/qs_vxc_atom.F
View file

@ -29,7 +29,6 @@ MODULE qs_vxc_atom
nsoset
USE paw_proj_set_types, ONLY: get_paw_proj_set,&
paw_proj_set_type
USE qs_energy_types, ONLY: qs_energy_type
USE qs_environment_types, ONLY: get_qs_env,&
qs_environment_type
USE qs_grid_atom, ONLY: grid_atom_type
@ -39,7 +38,6 @@ MODULE qs_vxc_atom
has_nlcc,&
qs_kind_type
USE qs_linres_types, ONLY: nablavks_atom_type
USE qs_local_rho_types, ONLY: local_rho_type
USE qs_rho_atom_types, ONLY: get_rho_atom,&
rho_atom_coeff,&
rho_atom_type
@ -462,7 +460,8 @@ CONTAINS
! **************************************************************************************************
!> \brief ...
!> \param local_rho_set ...
!> \param rho_atom_set ...
!> \param rho1_atom_set ...
!> \param qs_env ...
!> \param xc_section ...
!> \param para_env ...
@ -470,15 +469,18 @@ CONTAINS
!> 'DFT' input section
!> \param do_tddfpt2 New implementation of TDDFT.
!> \param do_triplet ...
!> \param kind_set_external ...
! **************************************************************************************************
SUBROUTINE calculate_xc_2nd_deriv_atom(local_rho_set, qs_env, xc_section, para_env, &
do_tddft, do_tddfpt2, do_triplet)
SUBROUTINE calculate_xc_2nd_deriv_atom(rho_atom_set, rho1_atom_set, qs_env, xc_section, para_env, &
do_tddft, do_tddfpt2, do_triplet, kind_set_external)
TYPE(local_rho_type), POINTER :: local_rho_set
TYPE(rho_atom_type), DIMENSION(:), POINTER :: rho_atom_set, rho1_atom_set
TYPE(qs_environment_type), POINTER :: qs_env
TYPE(section_vals_type), POINTER :: xc_section
TYPE(cp_para_env_type), POINTER :: para_env
LOGICAL, INTENT(IN), OPTIONAL :: do_tddft, do_tddfpt2, do_triplet
TYPE(qs_kind_type), DIMENSION(:), OPTIONAL, &
POINTER :: kind_set_external
CHARACTER(LEN=*), PARAMETER :: routineN = 'calculate_xc_2nd_deriv_atom'
@ -500,12 +502,10 @@ CONTAINS
TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
TYPE(grid_atom_type), POINTER :: grid_atom
TYPE(harmonics_atom_type), POINTER :: harmonics
TYPE(qs_energy_type), POINTER :: energy
TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
TYPE(qs_kind_type), DIMENSION(:), POINTER :: my_kind_set, qs_kind_set
TYPE(rho_atom_coeff), DIMENSION(:), POINTER :: dr1_h, dr1_s, dr_h, dr_s, r1_h, r1_s, &
r_h, r_s
TYPE(rho_atom_coeff), DIMENSION(:, :), POINTER :: r1_h_d, r1_s_d, r_h_d, r_s_d
TYPE(rho_atom_type), DIMENSION(:), POINTER :: rho1_atom_set, rho_atom_set
TYPE(rho_atom_type), POINTER :: rho1_atom, rho_atom
TYPE(section_vals_type), POINTER :: input, xc_fun_section
TYPE(xc_derivative_set_type) :: deriv_set
@ -517,21 +517,22 @@ CONTAINS
CALL timeset(routineN, handle)
NULLIFY (qs_kind_set, energy)
NULLIFY (qs_kind_set)
NULLIFY (rho_h, rho_s, drho_h, drho_s, weight)
NULLIFY (rho1_h, rho1_s, drho1_h, drho1_s)
NULLIFY (vxc_h, vxc_s, vxg_h, vxg_s)
NULLIFY (tau_h, tau_s, tau1_h, tau1_s)
CALL get_qs_env(qs_env=qs_env, &
para_env=para_env, &
energy=energy, &
input=input, &
qs_kind_set=qs_kind_set, &
atomic_kind_set=atomic_kind_set, &
rho_atom_set=rho_atom_set)
atomic_kind_set=atomic_kind_set)
rho1_atom_set => local_rho_set%rho_atom_set
IF (PRESENT(kind_set_external)) THEN
my_kind_set => kind_set_external
ELSE
my_kind_set => qs_kind_set
END IF
my_tddft = .FALSE.
IF (PRESENT(do_tddft)) my_tddft = do_tddft
@ -584,7 +585,7 @@ CONTAINS
NULLIFY (atom_list, harmonics, grid_atom)
CALL get_atomic_kind(atomic_kind_set(ikind), atom_list=atom_list, natom=natom)
CALL get_qs_kind(qs_kind_set(ikind), paw_atom=paw_atom, &
CALL get_qs_kind(my_kind_set(ikind), paw_atom=paw_atom, &
harmonics=harmonics, grid_atom=grid_atom)
IF (.NOT. paw_atom) CYCLE
@ -716,10 +717,10 @@ CONTAINS
w=weight, vxc=vxc_s, vxg=vxg_s)
IF (gradient_functional) THEN
CALL gaVxcgb_GC(vxc_h, vxc_s, vxg_h, vxg_s, qs_kind_set(ikind), &
CALL gaVxcgb_GC(vxc_h, vxc_s, vxg_h, vxg_s, my_kind_set(ikind), &
rho1_atom, nspins)
ELSE
CALL gaVxcgb_noGC(vxc_h, vxc_s, qs_kind_set(ikind), &
CALL gaVxcgb_noGC(vxc_h, vxc_s, my_kind_set(ikind), &
rho1_atom, nspins)
END IF

4
tests/QS/regtest-debug-1/TEST_FILES
View file

@ -8,5 +8,7 @@ h2o_polar.inp 87 1e-05
h2o_pdip.inp 86 1e-05 0.961018561809E+00
h2o_periodic.inp 87 1e-05 0.139741440657E+02
h2o_gga.inp 87 1e-05 0.165143521103E+02
h2o_gapw.inp 87 4e-04 0.170220498303E+02
h2o_gapw.inp 87 1e-05 0.170288288429E+02
h2o_gapw_xc.inp 87 1e-05 0.170142638188E+02
h2o_admm_gapw.inp 87 1e-05 0.165349668089E+02
#EOF

93
tests/QS/regtest-debug-1/h2o_admm_gapw.inp Normal file
View file

@ -0,0 +1,93 @@
&FORCE_EVAL
METHOD Quickstep
&PROPERTIES
&LINRES
PRECONDITIONER FULL_ALL
EPS 1.e-10
&POLAR
DO_RAMAN T
PERIODIC_DIPOLE_OPERATOR F
&END
&END
&END
&DFT
&QS
METHOD GAPW
EPS_DEFAULT 1.e-14
&END QS
BASIS_SET_FILE_NAME BASIS_SET
BASIS_SET_FILE_NAME BASIS_ADMM
&EFIELD
&END
&SCF
SCF_GUESS ATOMIC
&OT
PRECONDITIONER FULL_SINGLE_INVERSE
MINIMIZER DIIS
&END
&OUTER_SCF
MAX_SCF 10
EPS_SCF 1.0E-6
&END
MAX_SCF 10
EPS_SCF 1.0E-6
&END SCF
&AUXILIARY_DENSITY_MATRIX_METHOD
METHOD BASIS_PROJECTION
ADMM_PURIFICATION_METHOD NONE
EXCH_CORRECTION_FUNC PBEX
EXCH_SCALING_MODEL NONE
&END
&XC
&XC_FUNCTIONAL PBE0
&END XC_FUNCTIONAL
&END XC
&PRINT
&MOMENTS ON
PERIODIC .FALSE.
REFERENCE COM
&END
&END
&END DFT
&SUBSYS
&CELL
ABC [angstrom] 4.0 4.0 4.0
PERIODIC NONE
&END
&COORD
O 0.000000 0.000000 -0.065587
H 0.000000 -0.757136 0.520545
H 0.000000 0.757136 0.520545
&END COORD
&TOPOLOGY
&CENTER_COORDINATES
&END
&END
&KIND H
BASIS_SET ORB DZV-GTH-PADE
BASIS_SET AUX_FIT fit3
POTENTIAL GTH-PADE-q1
&END KIND
&KIND O
BASIS_SET ORB DZVP-GTH-PADE
BASIS_SET AUX_FIT fit3
POTENTIAL GTH-PADE-q6
&END KIND
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PRINT_LEVEL LOW
PROJECT dip
RUN_TYPE DEBUG
&END GLOBAL
&DEBUG
DEBUG_FORCES .FALSE.
DEBUG_STRESS_TENSOR .FALSE.
DEBUG_DIPOLE .FALSE.
DEBUG_POLARIZABILITY .TRUE.
DE 0.002
EPS_NO_ERROR_CHECK 5.e-5
&END

83
tests/QS/regtest-debug-1/h2o_gapw_xc.inp Normal file
View file

@ -0,0 +1,83 @@
&FORCE_EVAL
METHOD Quickstep
&PROPERTIES
&LINRES
PRECONDITIONER FULL_ALL
EPS 1.e-10
&POLAR
DO_RAMAN T
PERIODIC_DIPOLE_OPERATOR F
&END
&END
&END
&DFT
&QS
METHOD GAPW_XC
EPS_DEFAULT 1.e-10
&END QS
&EFIELD
&END
&SCF
SCF_GUESS ATOMIC
&OT
PRECONDITIONER FULL_SINGLE_INVERSE
MINIMIZER DIIS
&END
&OUTER_SCF
MAX_SCF 10
EPS_SCF 1.0E-4
&END
MAX_SCF 10
EPS_SCF 1.0E-4
&END SCF
&XC
&XC_FUNCTIONAL PBE
&END XC_FUNCTIONAL
&END XC
&PRINT
&MOMENTS ON
PERIODIC .FALSE.
REFERENCE COM
&END
&END
&END DFT
&SUBSYS
&CELL
ABC [angstrom] 4.0 4.0 4.0
PERIODIC NONE
&END
&COORD
O 0.000000 0.000000 -0.065587
H 0.000000 -0.757136 0.520545
H 0.000000 0.757136 0.520545
&END COORD
&TOPOLOGY
&CENTER_COORDINATES
&END
&END
&KIND H
BASIS_SET DZV-GTH-PADE
POTENTIAL GTH-PADE-q1
&END KIND
&KIND O
BASIS_SET DZVP-GTH-PADE
POTENTIAL GTH-PADE-q6
&END KIND
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PRINT_LEVEL LOW
PROJECT dipole
RUN_TYPE DEBUG
&END GLOBAL
&DEBUG
DEBUG_FORCES .FALSE.
DEBUG_STRESS_TENSOR .FALSE.
DEBUG_DIPOLE .FALSE.
DEBUG_POLARIZABILITY .TRUE.
DE 0.002
EPS_NO_ERROR_CHECK 5.e-5
&END

45
tests/QS/regtest-tddfpt-4/TEST_FILES
View file

@ -4,26 +4,27 @@
# 1 compares the last total energy in the file
# for details see cp2k/tools/do_regtest
#
#test01.inp 1 1.0E-11 -17.18917899734168
#test02.inp 1 1.0E-11 -17.18917899734168
#test03.inp 1 1.0E-11 -17.18917899734168
#test04.inp 1 1.0E-11 -17.18917899734168
#test05.inp 1 1.0E-11 -17.18917899734168
#test06.inp 1 1.0E-11 -17.18917899734168
#test07.inp 1 1.0E-11 -17.18917899734168
#test08.inp 1 1.0E-11 -17.18917899734168
#test09.inp 1 1.0E-11 -17.18917899734168
#test10.inp 1 1.0E-11 -17.18917899734168
#test11.inp 1 1.0E-11 -17.18917899734168
#test12.inp 1 1.0E-11 -17.18917899734168
#test13.inp 1 1.0E-11 -17.18917899734168
#test14.inp 1 1.0E-11 -17.18917899734168
#test15.inp 1 1.0E-11 -17.18917899734168
#test16.inp 1 1.0E-11 -17.18917899734168
#test17.inp 1 1.0E-11 -17.18917899734168
#test18.inp 1 1.0E-11 -17.18917899734168
#test19.inp 1 1.0E-11 -17.18917899734168
#test20.inp 1 1.0E-11 -17.18917899734168
#test21.inp 1 1.0E-11 -17.18917899734168
#test22.inp 1 1.0E-11 -17.18917899734168
test01.inp 37 5.0E-06 0.976371E+00
test02.inp 37 5.0E-06 0.102132E+01
test03.inp 37 5.0E-06 0.102132E+01
test04.inp 37 5.0E-06 0.102641E+01
test05.inp 37 5.0E-06 0.101974E+01
test06.inp 37 5.0E-06 0.102171E+01
test07.inp 37 5.0E-06 0.101792E+01
test08.inp 37 5.0E-06 0.103120E+01
test09.inp 37 5.0E-06 0.101371E+01
test10.inp 37 5.0E-06 0.997064E+00
test11.inp 37 5.0E-06 0.105541E+01
test12.inp 37 5.0E-06 0.105058E+01
test13.inp 37 5.0E-06 0.105541E+01
test14.inp 37 5.0E-06 0.105058E+01
test15.inp 37 5.0E-06 0.109231E+01
test16.inp 37 5.0E-06 0.106367E+01
test17.inp 37 5.0E-06 0.170669E+01
test18.inp 37 5.0E-06 0.169670E+01
test19.inp 37 5.0E-06 0.121034E+01
test20.inp 37 5.0E-06 0.120983E+01
test21.inp 37 5.0E-06 0.105522E+01
test22.inp 37 5.0E-06 0.109138E+01
test23.inp 37 5.0E-06 0.109395E+01
#EOF

7
tests/QS/regtest-tddfpt-4/test09.inp
View file

@ -18,13 +18,10 @@
BASIS_SET_FILE_NAME BASIS_ADMM
&AUXILIARY_DENSITY_MATRIX_METHOD
ADMM_PURIFICATION_METHOD NONE
EXCH_CORRECTION_FUNC DEFAULT
EXCH_CORRECTION_FUNC PBEX
EXCH_SCALING_MODEL NONE
METHOD BASIS_PROJECTION
&END
&EXCITED_STATES T
STATE 1
&END EXCITED_STATES
&SCF
SCF_GUESS ATOMIC
&OT
@ -113,5 +110,5 @@
&GLOBAL
PRINT_LEVEL LOW
PROJECT ftest
RUN_TYPE ENERGY_FORCE
RUN_TYPE ENERGY
&END GLOBAL

5
tests/QS/regtest-tddfpt-4/test10.inp
View file

@ -13,9 +13,6 @@
&QS
METHOD GPW
&END QS
&EXCITED_STATES T
STATE 1
&END EXCITED_STATES
&SCF
SCF_GUESS ATOMIC
&OT
@ -102,5 +99,5 @@
&GLOBAL
PRINT_LEVEL LOW
PROJECT ftest
RUN_TYPE ENERGY_FORCE
RUN_TYPE ENERGY
&END GLOBAL

13
tests/QS/regtest-tddfpt-4/test13.inp
View file

@ -22,9 +22,6 @@
EXCH_SCALING_MODEL NONE
METHOD BASIS_PROJECTION
&END
&EXCITED_STATES T
STATE 1
&END EXCITED_STATES
&SCF
SCF_GUESS ATOMIC
&OT
@ -45,10 +42,10 @@
SCALE_X 0.75
SCALE_C 1.0
&END
&PBE_HOLE_T_C_LR
CUTOFF_RADIUS 2.0
SCALE_X 0.25
&END
#&PBE_HOLE_T_C_LR
# CUTOFF_RADIUS 2.0
# SCALE_X 0.25
#&END
&END XC_FUNCTIONAL
&HF
&SCREENING
@ -110,5 +107,5 @@
&GLOBAL
PRINT_LEVEL LOW
PROJECT ftest
RUN_TYPE ENERGY_FORCE
RUN_TYPE ENERGY
&END GLOBAL

13
tests/QS/regtest-tddfpt-4/test14.inp
View file

@ -13,9 +13,6 @@
&QS
METHOD GPW
&END QS
&EXCITED_STATES T
STATE 1
&END EXCITED_STATES
&SCF
SCF_GUESS ATOMIC
&OT
@ -36,10 +33,10 @@
SCALE_X 0.75
SCALE_C 1.0
&END
&PBE_HOLE_T_C_LR
CUTOFF_RADIUS 2.0
SCALE_X 0.25
&END
#&PBE_HOLE_T_C_LR
# CUTOFF_RADIUS 2.0
# SCALE_X 0.25
#&END
&END XC_FUNCTIONAL
&HF
&SCREENING
@ -99,5 +96,5 @@
&GLOBAL
PRINT_LEVEL LOW
PROJECT ftest
RUN_TYPE ENERGY_FORCE
RUN_TYPE ENERGY
&END GLOBAL

166
tests/QS/regtest-tddfpt-4/test23.inp Normal file
View file

@ -0,0 +1,166 @@
# GPW State Excitation Transition dipole (a.u.) Oscillator
# number energy (eV) x y z strength (a.u.)
# ------------------------------------------------------------------------
# TDDFPT| 1 9.60596 3.6419E-01 7.4416E-08 3.0317E-07 3.12150E-02
# TDDFPT| 2 11.60274 7.7372E-08 -2.9399E-07 -1.5821E-07 3.33862E-14
# TDDFPT| 3 12.01143 -1.4513E-07 7.2795E-08 5.7194E-01 9.62634E-02
# TDDFPT| 4 14.53057 -3.0133E-08 3.3025E-01 -3.5556E-08 3.88271E-02
# TDDFPT| 5 15.98254 3.9952E-08 -8.2281E-01 -1.0598E-09 2.65093E-01
# GAPW State Excitation Transition dipole (a.u.) Oscillator
# number energy (eV) x y z strength (a.u.)
# ------------------------------------------------------------------------
# TDDFPT| 1 9.64373 -3.6482E-01 -7.6782E-08 -2.5542E-07 3.14463E-02
# TDDFPT| 2 11.69324 -7.8670E-08 2.9597E-07 1.6949E-07 3.50973E-14
# TDDFPT| 3 12.06353 4.5523E-08 -7.1777E-08 -5.7378E-01 9.73024E-02
# TDDFPT| 4 14.58554 2.9865E-08 -3.0556E-01 8.4459E-08 3.33638E-02
# TDDFPT| 5 16.03568 -4.1063E-08 8.3313E-01 2.7119E-07 2.72694E-01
# GPW State Excitation Transition dipole (a.u.) Oscillator
# ADMM number energy (eV) x y z strength (a.u.)
# ------------------------------------------------------------------------
# TDDFPT| 1 9.96970 -3.5079E-01 -4.6816E-08 -7.6533E-08 3.00560E-02
# TDDFPT| 2 11.99625 -1.4887E-07 1.2551E-07 1.6072E-07 1.87344E-14
# TDDFPT| 3 12.30662 -4.5048E-08 1.3854E-08 5.6519E-01 9.63130E-02
# TDDFPT| 4 14.85514 -5.8706E-09 3.1351E-01 -3.8501E-07 3.57708E-02
# TDDFPT| 5 16.32599 -1.5250E-08 8.3713E-01 1.9368E-07 2.80301E-01
# GAPW State Excitation Transition dipole (a.u.) Oscillator
# ADMM number energy (eV) x y z strength (a.u.)
# ------------------------------------------------------------------------
# TDDFPT| 1 10.00775 -3.5145E-01 -4.7990E-08 -8.5368E-08 3.02854E-02
# TDDFPT| 2 12.08890 1.4932E-07 -1.2246E-07 -2.6974E-07 3.25944E-14
# TDDFPT| 3 12.35959 -4.2690E-08 1.5301E-08 5.6713E-01 9.73934E-02
# TDDFPT| 4 14.90739 4.9352E-09 -2.8806E-01 -2.7248E-07 3.03068E-02
# TDDFPT| 5 16.38355 1.5262E-08 -8.4725E-01 5.9801E-07 2.88128E-01
# GPW State Excitation Transition dipole (a.u.) Oscillator
# ADMM number energy (eV) x y z strength (a.u.)
# PBEX ------------------------------------------------------------------------
# TDDFPT| 1 9.95033 3.6560E-01 7.0444E-08 1.5169E-07 3.25850E-02
# TDDFPT| 2 12.01404 1.9510E-07 -1.8384E-07 -2.3564E-07 3.74951E-14
# TDDFPT| 3 12.29508 -6.7890E-08 9.4202E-08 5.5881E-01 9.40633E-02
# TDDFPT| 4 14.87922 9.4347E-09 -3.1354E-01 3.0371E-07 3.58374E-02
# TDDFPT| 5 16.35766 -2.2981E-08 8.2175E-01 1.5810E-07 2.70618E-01
# GAPW State Excitation Transition dipole (a.u.) Oscillator
# ADMM number energy (eV) x y z strength (a.u.)
# PBEX ------------------------------------------------------------------------
# TDDFPT| 1 9.94584 -3.6580E-01 -6.3862E-08 6.1737E-07 3.26060E-02
# TDDFPT| 2 12.04251 2.0416E-07 -1.6553E-07 -1.1940E-07 2.45874E-14
# TDDFPT| 3 12.32143 1.5420E-07 -1.0626E-07 -5.5894E-01 9.43090E-02
# TDDFPT| 4 14.89843 -9.7621E-09 3.0046E-01 -6.0159E-07 3.29514E-02
# TDDFPT| 5 16.38306 3.1444E-08 -8.2802E-01 1.1774E-08 2.75190E-01
&FORCE_EVAL
METHOD Quickstep
&PROPERTIES
&TDDFPT
KERNEL FULL
ADMM_KERNEL_CORRECTION_SYMMETRIC
NSTATES 5
MAX_ITER 50
CONVERGENCE [eV] 1.0e-7
RKS_TRIPLETS F
&END TDDFPT
&END PROPERTIES
&DFT
&QS
METHOD GAPW
&END QS
BASIS_SET_FILE_NAME BASIS_SET
BASIS_SET_FILE_NAME BASIS_ADMM
&AUXILIARY_DENSITY_MATRIX_METHOD
ADMM_PURIFICATION_METHOD NONE
EXCH_CORRECTION_FUNC PBEX
EXCH_SCALING_MODEL NONE
METHOD BASIS_PROJECTION
&END
&SCF
SCF_GUESS ATOMIC
&OT
PRECONDITIONER FULL_SINGLE_INVERSE
MINIMIZER DIIS
&END
&OUTER_SCF
MAX_SCF 10
EPS_SCF 1.0E-6
&END
MAX_SCF 50
EPS_SCF 1.0E-6
&END SCF
&XC
&XC_FUNCTIONAL
&BECKE88
SCALE_X 0.95238
&END
&BECKE88_LR
OMEGA 0.33
SCALE_X -0.94979
&END
&LYP
SCALE_C 1.0
&END
&XALPHA
SCALE_X -0.13590
&END
&END XC_FUNCTIONAL
&HF
&SCREENING
EPS_SCHWARZ 1.0E-7
&END
&MEMORY
MAX_MEMORY 100
&END
&INTERACTION_POTENTIAL
POTENTIAL_TYPE MIX_CL_TRUNC
OMEGA 0.33
SCALE_LONGRANGE 0.94979
SCALE_COULOMB 0.18352
CUTOFF_RADIUS 2.5
T_C_G_DATA t_c_g.dat
&END
&END
&END XC
&MGRID
CUTOFF 200
REL_CUTOFF 40
&END
&POISSON
PERIODIC NONE
POISSON_SOLVER MT
&END
&END DFT
&SUBSYS
&CELL
ABC [angstrom] 4.0 4.0 4.0
PERIODIC NONE
&END
&COORD
O 0.000000 0.000000 0.000000
H 0.000000 -0.757136 0.580545
H 0.000000 0.757136 0.580545
&END COORD
&TOPOLOGY
&CENTER_COORDINATES
&END
&END
&KIND H
BASIS_SET DZV-GTH-PADE
BASIS_SET AUX_FIT FIT3
POTENTIAL GTH-PADE-q1
&END KIND
&KIND O
BASIS_SET DZVP-GTH-PADE
BASIS_SET AUX_FIT FIT3
POTENTIAL GTH-PADE-q6
&END KIND
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PRINT_LEVEL LOW
PROJECT ftest
RUN_TYPE ENERGY
&END GLOBAL

3
tests/QS/regtest-tddfpt/H2O_GAPW_3.inp
View file

@ -29,6 +29,7 @@
METHOD Quickstep
&PROPERTIES
&TDDFPT
##ADMM_KERNEL_CORRECTION_SYMMETRIC
NSTATES 3
MAX_ITER 10
MAX_KV 10
@ -47,7 +48,7 @@
&END QS
&AUXILIARY_DENSITY_MATRIX_METHOD
METHOD basis_projection
ADMM_PURIFICATION_METHOD none
ADMM_PURIFICATION_METHOD NONE
EXCH_CORRECTION_FUNC NONE
&END
&SCF