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Nlmo trustr #8

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e0c4033
Refactor NLMO code, add trust-region NLMO optimizer, test Cauchy poin…
Feb 15, 2020
648fcf3
checked memory leak and bug fixed
Mar 17, 2021
7ab9c5c
minor error fixed
Mar 17, 2021
dd3a970
minor bug fixed
Jun 15, 2021
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145 changes: 125 additions & 20 deletions src/almo_scf.F
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Original file line number Diff line number Diff line change
Expand Up @@ -15,8 +15,9 @@ MODULE almo_scf
almo_scf_t_rescaling,&
almo_scf_t_to_proj,&
distribute_domains,&
fill_matrix_with_ones,&
orthogonalize_mos
orthogonalize_mos,&
copy_virt2occ,&
fill_matrix_with_ones
USE almo_scf_optimizer, ONLY: almo_scf_block_diagonal,&
almo_scf_xalmo_eigensolver,&
almo_scf_xalmo_pcg,&
Expand Down Expand Up @@ -57,7 +58,8 @@ MODULE almo_scf
USE cp_para_types, ONLY: cp_para_env_type
USE dbcsr_api, ONLY: &
dbcsr_add, dbcsr_add_on_diag, dbcsr_binary_read, dbcsr_checksum, dbcsr_copy, dbcsr_create, &
dbcsr_distribution_type, dbcsr_filter, dbcsr_finalize, dbcsr_get_info, dbcsr_init_random, &
dbcsr_distribution_get, dbcsr_distribution_type, dbcsr_filter, dbcsr_finalize, &
dbcsr_get_info, dbcsr_get_stored_coordinates, dbcsr_init_random, dbcsr_print, &
dbcsr_iterator_blocks_left, dbcsr_iterator_next_block, dbcsr_iterator_start, &
dbcsr_iterator_stop, dbcsr_iterator_type, dbcsr_multiply, dbcsr_nblkrows_total, &
dbcsr_p_type, dbcsr_release, dbcsr_scale, dbcsr_set, dbcsr_type, dbcsr_type_no_symmetry, &
Expand Down Expand Up @@ -208,6 +210,7 @@ SUBROUTINE almo_scf_init(qs_env, almo_scf_env, calc_forces)
almo_scf_env%opt_xalmo_pcg%optimizer_type = optimizer_pcg
almo_scf_env%opt_xalmo_trustr%optimizer_type = optimizer_trustr
almo_scf_env%opt_nlmo_pcg%optimizer_type = optimizer_pcg
almo_scf_env%opt_nlmo_trustr%optimizer_type = optimizer_trustr
almo_scf_env%opt_xalmo_newton_pcg_solver%optimizer_type = optimizer_lin_eq_pcg

! get info from the qs_env
Expand Down Expand Up @@ -524,6 +527,7 @@ SUBROUTINE almo_scf_initial_guess(qs_env, almo_scf_env)
routineP = moduleN//':'//routineN

CHARACTER(LEN=default_path_length) :: file_name, project_name
TYPE(dbcsr_distribution_type) :: dist
INTEGER :: handle, iaspc, ispin, istore, naspc, &
nspins, unit_nr
INTEGER, DIMENSION(2) :: nelectron_spin
Expand All @@ -532,7 +536,6 @@ SUBROUTINE almo_scf_initial_guess(qs_env, almo_scf_env)
TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
TYPE(cp_logger_type), POINTER :: logger
TYPE(cp_para_env_type), POINTER :: para_env
TYPE(dbcsr_distribution_type) :: dist
TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s, rho_ao
TYPE(dft_control_type), POINTER :: dft_control
TYPE(molecular_scf_guess_env_type), POINTER :: mscfg_env
Expand Down Expand Up @@ -1680,8 +1683,10 @@ SUBROUTINE construct_nlmos(qs_env, almo_scf_env)
max_iter_lanczos=almo_scf_env%max_iter_lanczos)
ENDDO

CALL nlmo_optimization_entry(qs_env, almo_scf_env, &
virtuals=.FALSE.)
IF (almo_scf_env%occupied_nlmos) THEN
CALL nlmo_optimization_entry(qs_env, almo_scf_env, &
virtuals=.FALSE.)
ENDIF

IF (almo_scf_env%virtual_nlmos) THEN
CALL construct_virtuals(almo_scf_env)
Expand Down Expand Up @@ -1739,31 +1744,77 @@ SUBROUTINE construct_virtuals(almo_scf_env)
keep_sparsity=.FALSE.)

! Project the orbital subspace out
!CALL dbcsr_multiply("N", "N", 1.0_dp, &
! almo_scf_env%matrix_s(1), &
! almo_scf_env%matrix_v(ispin), &
! 0.0_dp, tempNV1, &
! filter_eps=almo_scf_env%eps_filter)

!CALL dbcsr_multiply("T", "N", 1.0_dp, &
! tempNV1, &
! almo_scf_env%matrix_t(ispin), &
! 0.0_dp, tempVOcc1, &
! filter_eps=almo_scf_env%eps_filter)

!CALL dbcsr_multiply("N", "N", 1.0_dp, &
! tempVOcc1, &
! almo_scf_env%matrix_sigma_inv(ispin), &
! 0.0_dp, tempVOcc2, &
! filter_eps=almo_scf_env%eps_filter)

!CALL dbcsr_multiply("N", "T", 1.0_dp, &
! almo_scf_env%matrix_t(ispin), &
! tempVOcc2, &
! 0.0_dp, tempNV1, &
! filter_eps=almo_scf_env%eps_filter)

!CALL dbcsr_add(almo_scf_env%matrix_v(ispin), tempNV1, 1.0_dp, -1.0_dp)

CALL almo_scf_t_to_proj(t=almo_scf_env%matrix_t(ispin), &
p=almo_scf_env%matrix_p(ispin), &
eps_filter=almo_scf_env%eps_filter, &
orthog_orbs=.FALSE., &
nocc_of_domain=almo_scf_env%nocc_of_domain(:, ispin), &
s=almo_scf_env%matrix_s(1), &
sigma=almo_scf_env%matrix_sigma(ispin), &
sigma_inv=almo_scf_env%matrix_sigma_inv(ispin), &
use_guess=.FALSE., &
smear=almo_scf_env%smear, &
algorithm=almo_scf_env%sigma_inv_algorithm, &
inverse_accelerator=almo_scf_env%order_lanczos, &
inv_eps_factor=almo_scf_env%matrix_iter_eps_error_factor, &
eps_lanczos=almo_scf_env%eps_lanczos, &
max_iter_lanczos=almo_scf_env%max_iter_lanczos, &
para_env=almo_scf_env%para_env, &
blacs_env=almo_scf_env%blacs_env)

CALL dbcsr_multiply("N", "N", 1.0_dp, &
almo_scf_env%matrix_s(1), &
almo_scf_env%matrix_v(ispin), &
0.0_dp, tempNV1, &
filter_eps=almo_scf_env%eps_filter)

CALL dbcsr_multiply("T", "N", 1.0_dp, &
CALL dbcsr_multiply("N", "N", -1.0_dp, &
almo_scf_env%matrix_p(ispin), &
tempNV1, &
almo_scf_env%matrix_t(ispin), &
0.0_dp, tempVOcc1, &
1.0_dp, &
almo_scf_env%matrix_v(ispin), &
filter_eps=almo_scf_env%eps_filter)

CALL dbcsr_multiply("N", "N", 1.0_dp, &
tempVOcc1, &
almo_scf_env%matrix_sigma_inv(ispin), &
0.0_dp, tempVOcc2, &
filter_eps=almo_scf_env%eps_filter)
!! Test V.T S T = 0
!CALL dbcsr_multiply("N", "N", 1.0_dp, &
! almo_scf_env%matrix_s(1), &
! almo_scf_env%matrix_t(ispin), &
! 0.0_dp, tempNOcc, &
! filter_eps=almo_scf_env%eps_filter)

CALL dbcsr_multiply("N", "T", 1.0_dp, &
almo_scf_env%matrix_t(ispin), &
tempVOcc2, &
0.0_dp, tempNV1, &
filter_eps=almo_scf_env%eps_filter)
!CALL dbcsr_multiply("T", "N", 1.0_dp, &
! almo_scf_env%matrix_v(ispin), &
! tempNOcc, &
! 0.0_dp, tempVOcc1, &
! filter_eps=almo_scf_env%eps_filter)

CALL dbcsr_add(almo_scf_env%matrix_v(ispin), tempNV1, 1.0_dp, -1.0_dp)
!CALL dbcsr_print(tempVOcc1)

! compute VxV overlap
CALL dbcsr_multiply("N", "N", 1.0_dp, &
Expand Down Expand Up @@ -1818,6 +1869,51 @@ SUBROUTINE construct_virtuals(almo_scf_env)

CALL dbcsr_copy(almo_scf_env%matrix_v(ispin), tempNV1)

!! Test V.T F V = 0
!CALL dbcsr_multiply("N", "N", 1.0_dp, &
! almo_scf_env%matrix_ks(ispin), &
! almo_scf_env%matrix_v(ispin), &
! 0.0_dp, tempNV1, &
! filter_eps=almo_scf_env%eps_filter)

!CALL dbcsr_multiply("T", "N", 1.0_dp, &
! almo_scf_env%matrix_v(ispin), &
! tempNV1, &
! 0.0_dp, tempVV1, &
! filter_eps=almo_scf_env%eps_filter)

!CALL dbcsr_print(tempVV1)

!! Test V.T F T = 0
!CALL dbcsr_multiply("N", "N", 1.0_dp, &
! almo_scf_env%matrix_ks(ispin), &
! almo_scf_env%matrix_t(ispin), &
! 0.0_dp, tempNOcc, &
! filter_eps=almo_scf_env%eps_filter)

!CALL dbcsr_multiply("T", "N", 1.0_dp, &
! almo_scf_env%matrix_v(ispin), &
! tempNOcc, &
! 0.0_dp, tempVOcc1, &
! filter_eps=almo_scf_env%eps_filter)

!CALL dbcsr_print(tempVOcc1)

!! Test V.T S T = 0
!CALL dbcsr_multiply("N", "N", 1.0_dp, &
! almo_scf_env%matrix_s(1), &
! almo_scf_env%matrix_t(ispin), &
! 0.0_dp, tempNOcc, &
! filter_eps=almo_scf_env%eps_filter)

!CALL dbcsr_multiply("T", "N", 1.0_dp, &
! almo_scf_env%matrix_v(ispin), &
! tempNOcc, &
! 0.0_dp, tempVOcc1, &
! filter_eps=almo_scf_env%eps_filter)

!CALL dbcsr_print(tempVOcc1)

CALL dbcsr_release(tempNV1)
CALL dbcsr_release(tempVOcc1)
CALL dbcsr_release(tempVOcc2)
Expand Down Expand Up @@ -2051,6 +2147,15 @@ SUBROUTINE almo_scf_post(qs_env, almo_scf_env)

DO ispin = 1, almo_scf_env%nspins

IF (debug_mode) THEN
!CALL dbcsr_print(almo_scf_env%matrix_t(ispin))
!CALL dbcsr_print(almo_scf_env%matrix_v(ispin))
CALL copy_virt2occ(m_occ=almo_scf_env%matrix_t(ispin), &
m_virt=almo_scf_env%matrix_v(ispin), &
first_virtual_of_domain = 1)
!CALL dbcsr_print(almo_scf_env%matrix_t(ispin))
ENDIF

CALL dbcsr_create(matrix_t_processed(ispin), &
template=almo_scf_env%matrix_t(ispin), &
matrix_type=dbcsr_type_no_symmetry)
Expand Down
29 changes: 22 additions & 7 deletions src/almo_scf_env_methods.F
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Original file line number Diff line number Diff line change
Expand Up @@ -107,8 +107,8 @@ SUBROUTINE almo_scf_init_read_write_input(input, almo_scf_env)
INTEGER :: handle
TYPE(section_vals_type), POINTER :: almo_analysis_section, almo_opt_diis_section, &
almo_opt_pcg_section, almo_scf_section, matrix_iterate_section, nlmo_opt_pcg_section, &
nlmo_opt_trustr_section, penalty_section, xalmo_opt_newton_pcg_section, &
xalmo_opt_pcg_section, xalmo_opt_trustr_section
penalty_section, xalmo_opt_newton_pcg_section, xalmo_opt_pcg_section, &
xalmo_opt_trustr_section, nlmo_opt_trustr_section, nlmo_newton_pcg_section

CALL timeset(routineN, handle)

Expand All @@ -125,12 +125,13 @@ SUBROUTINE almo_scf_init_read_write_input(input, almo_scf_env)
"NLMO_OPTIMIZER_TRUSTR")
nlmo_opt_pcg_section => section_vals_get_subs_vals(almo_scf_section, &
"NLMO_OPTIMIZER_PCG")
almo_analysis_section => section_vals_get_subs_vals(almo_scf_section, "ANALYSIS")
xalmo_opt_newton_pcg_section => section_vals_get_subs_vals(xalmo_opt_pcg_section, &
"XALMO_NEWTON_PCG_SOLVER")
almo_analysis_section => section_vals_get_subs_vals(almo_scf_section, "ANALYSIS")
matrix_iterate_section => section_vals_get_subs_vals(almo_scf_section, &
"MATRIX_ITERATE")
penalty_section => section_vals_get_subs_vals(almo_scf_section, "NLMO_PENALTY")
nlmo_newton_pcg_section => section_vals_get_subs_vals(almo_scf_section, "NLMO_NEWTON_PCG")

! read user input
! common ALMO options
Expand Down Expand Up @@ -164,6 +165,8 @@ SUBROUTINE almo_scf_init_read_write_input(input, almo_scf_env)
i_val=almo_scf_env%construct_nlmos)
CALL section_vals_val_get(almo_scf_section, "VIRTUAL_NLMOS", &
l_val=almo_scf_env%virtual_nlmos)
CALL section_vals_val_get(almo_scf_section, "OCCUPIED_NLMOS", &
l_val=almo_scf_env%occupied_nlmos)
CALL section_vals_val_get(almo_scf_section, "NLMO_OPERATOR", &
i_val=almo_scf_env%nlmo_operator_type)
CALL section_vals_val_get(almo_scf_section, "NLMO_COMPACT_FILTER_START", &
Expand Down Expand Up @@ -318,6 +321,22 @@ SUBROUTINE almo_scf_init_read_write_input(input, almo_scf_env)
"FINAL_DETERMINANT", &
r_val=almo_scf_env%opt_nlmo_penalty%final_determinant)

CALL section_vals_val_get(nlmo_newton_pcg_section, "EPS_ERROR", &
r_val=almo_scf_env%opt_nlmo_newton_pcg%eps_error)
CALL section_vals_val_get(nlmo_newton_pcg_section, "MAX_ITER", &
i_val=almo_scf_env%opt_nlmo_newton_pcg%max_iter)
CALL section_vals_val_get(nlmo_newton_pcg_section, "MAX_ITER_OUTER_LOOP", &
i_val=almo_scf_env%opt_nlmo_newton_pcg%max_iter_outer_loop)
CALL section_vals_val_get(nlmo_newton_pcg_section, "START_GRADIENT", &
r_val=almo_scf_env%opt_nlmo_newton_pcg%start_grad)
CALL section_vals_val_get(nlmo_newton_pcg_section, "PRECONDITIONER", &
i_val=almo_scf_env%opt_nlmo_newton_pcg%preconditioner)

CALL section_vals_val_get(almo_analysis_section, "_SECTION_PARAMETERS_", &
l_val=almo_scf_env%almo_analysis%do_analysis)
CALL section_vals_val_get(almo_analysis_section, "FROZEN_MO_ENERGY_TERM", &
i_val=almo_scf_env%almo_analysis%frozen_mo_energy_term)

CALL section_vals_val_get(xalmo_opt_newton_pcg_section, "EPS_ERROR", &
r_val=almo_scf_env%opt_xalmo_newton_pcg_solver%eps_error)
CALL section_vals_val_get(xalmo_opt_newton_pcg_section, "MAX_ITER", &
Expand All @@ -327,10 +346,6 @@ SUBROUTINE almo_scf_init_read_write_input(input, almo_scf_env)
CALL section_vals_val_get(xalmo_opt_newton_pcg_section, "PRECONDITIONER", &
i_val=almo_scf_env%opt_xalmo_newton_pcg_solver%preconditioner)

CALL section_vals_val_get(almo_analysis_section, "_SECTION_PARAMETERS_", &
l_val=almo_scf_env%almo_analysis%do_analysis)
CALL section_vals_val_get(almo_analysis_section, "FROZEN_MO_ENERGY_TERM", &
i_val=almo_scf_env%almo_analysis%frozen_mo_energy_term)

!CALL section_vals_val_get(almo_scf_section,"DOMAIN_LAYOUT_AOS",&
! i_val=almo_scf_env%domain_layout_aos)
Expand Down
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