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S-ALMO patch
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@RubenStaub @oschuett
RubenStaub authored and oschuett committed Oct 8, 2018
1 parent c6875ad commit 673de14
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Showing 8 changed files with 560 additions and 39 deletions.
78 changes: 73 additions & 5 deletions src/almo_scf.F
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Original file line number Diff line number Diff line change
Expand Up @@ -12,6 +12,7 @@
! **************************************************************************************************
MODULE almo_scf
USE almo_scf_methods, ONLY: almo_scf_p_blk_to_t_blk,&
almo_scf_t_rescaling,&
almo_scf_t_to_proj,&
distribute_domains,&
orthogonalize_mos
Expand Down Expand Up @@ -63,8 +64,8 @@ MODULE almo_scf
almo_domain_layout_molecular, almo_mat_distr_atomic, almo_mat_distr_molecular, &
almo_scf_diag, almo_scf_dm_sign, almo_scf_pcg, almo_scf_skip, atomic_guess, &
molecular_guess, optimizer_diis, optimizer_lin_eq_pcg, optimizer_pcg, restart_guess, &
virt_full, virt_number, virt_occ_size, xalmo_case_block_diag, xalmo_case_fully_deloc, &
xalmo_case_normal, xalmo_trial_r0_out
smear_fermi_dirac, virt_full, virt_number, virt_occ_size, xalmo_case_block_diag, &
xalmo_case_fully_deloc, xalmo_case_normal, xalmo_trial_r0_out
USE input_section_types, ONLY: section_vals_get_subs_vals,&
section_vals_type
USE iterate_matrix, ONLY: invert_Hotelling,&
Expand Down Expand Up @@ -160,6 +161,7 @@ END SUBROUTINE almo_entry_scf
!> \param calc_forces ...
!> \par History
!> 2011.05 created [Rustam Z Khaliullin]
!> 2018.09 smearing support [Ruben Staub]
!> \author Rustam Z Khaliullin
! **************************************************************************************************
SUBROUTINE almo_scf_init(qs_env, almo_scf_env, calc_forces)
Expand Down Expand Up @@ -217,6 +219,24 @@ SUBROUTINE almo_scf_init(qs_env, almo_scf_env, calc_forces)
CALL dbcsr_get_info(matrix_s(1)%matrix, nfullrows_total=naos)
almo_scf_env%naos = naos
!! retrieve smearing parameters, and check compatibility of methods requested
almo_scf_env%smear = dft_control%smear
IF (almo_scf_env%smear) THEN
IF ((almo_scf_env%almo_update_algorithm .NE. almo_scf_diag) .OR. &
((almo_scf_env%deloc_method .NE. almo_deloc_none) .AND. &
(almo_scf_env%xalmo_update_algorithm .NE. almo_scf_diag))) THEN
CPABORT("ALMO smearing is currently implemented for DIAG algorithm only")
END IF
IF (qs_env%scf_control%smear%method .NE. smear_fermi_dirac) THEN
CPABORT("Only Fermi-Dirac smearing is currently compatible with ALMO")
END IF
almo_scf_env%smear_e_temp = qs_env%scf_control%smear%electronic_temperature
IF ((almo_scf_env%mat_distr_aos .NE. almo_mat_distr_molecular) .OR. &
(almo_scf_env%domain_layout_mos .NE. almo_domain_layout_molecular)) THEN
CPABORT("ALMO smearing was designed to work with molecular fragments only")
END IF
END IF
! convenient local varibales
nspins = almo_scf_env%nspins
nmols = almo_scf_env%nmolecules
Expand All @@ -236,7 +256,8 @@ SUBROUTINE almo_scf_init(qs_env, almo_scf_env, calc_forces)
ALLOCATE (almo_scf_env%first_atom_of_domain(ndomains))
ALLOCATE (almo_scf_env%last_atom_of_domain(ndomains))
ALLOCATE (almo_scf_env%nbasis_of_domain(ndomains))
ALLOCATE (almo_scf_env%nocc_of_domain(ndomains, nspins))
ALLOCATE (almo_scf_env%nocc_of_domain(ndomains, nspins)) !! with smearing, nb of available orbitals for occupation
ALLOCATE (almo_scf_env%real_ne_of_domain(ndomains, nspins)) !! with smearing, nb of fully-occupied orbitals
ALLOCATE (almo_scf_env%nvirt_full_of_domain(ndomains, nspins))
ALLOCATE (almo_scf_env%nvirt_of_domain(ndomains, nspins))
ALLOCATE (almo_scf_env%nvirt_disc_of_domain(ndomains, nspins))
Expand Down Expand Up @@ -276,6 +297,16 @@ SUBROUTINE almo_scf_init(qs_env, almo_scf_env, calc_forces)
! Stop the program now
CPABORT("Unrestricted ALMO methods are NYI")
ENDIF
!! Initializing an occupation-rescaling trick if smearing is on
IF (almo_scf_env%smear) THEN
!! Save real number of electrons of each spin, as it is required for Fermi-dirac smearing
almo_scf_env%real_ne_of_domain(idomain, :) = REAL(almo_scf_env%nocc_of_domain(idomain, :), KIND=dp)
!! Add a number of added_mos equal to the number of atoms in domain
!! (since fragments were computed this way with smearing)
almo_scf_env%nocc_of_domain(idomain, :) = almo_scf_env%nocc_of_domain(idomain, :) &
+(almo_scf_env%last_atom_of_domain(idomain) &
-almo_scf_env%first_atom_of_domain(idomain)+1)
END IF
ENDDO
DO ispin = 1, nspins
! take care of the full virtual subspace
Expand Down Expand Up @@ -464,6 +495,7 @@ END SUBROUTINE almo_scf_init
!> \param almo_scf_env ...
!> \par History
!> 2016.11 created [Rustam Z Khaliullin]
!> 2018.09 smearing support [Ruben Staub]
!> \author Rustam Z Khaliullin
! **************************************************************************************************
SUBROUTINE almo_scf_initial_guess(qs_env, almo_scf_env)
Expand Down Expand Up @@ -643,6 +675,18 @@ SUBROUTINE almo_scf_initial_guess(qs_env, almo_scf_env)
eps_lanczos=almo_scf_env%eps_lanczos, &
max_iter_lanczos=almo_scf_env%max_iter_lanczos)
!! Application of an occupation-rescaling trick for smearing, if requested
IF (almo_scf_env%smear) THEN
CALL almo_scf_t_rescaling(matrix_t=almo_scf_env%matrix_t_blk(ispin), &
mo_energies=almo_scf_env%mo_energies(:, ispin), &
mu_of_domain=almo_scf_env%mu_of_domain(:, ispin), &
real_ne_of_domain=almo_scf_env%real_ne_of_domain(:, ispin), &
spin_kTS=almo_scf_env%kTS(ispin), &
smear_e_temp=almo_scf_env%smear_e_temp, &
ndomains=almo_scf_env%ndomains, &
nocc_of_domain=almo_scf_env%nocc_of_domain(:, ispin))
END IF
CALL almo_scf_t_to_proj(t=almo_scf_env%matrix_t_blk(ispin), &
p=almo_scf_env%matrix_p(ispin), &
eps_filter=almo_scf_env%eps_filter, &
Expand All @@ -652,6 +696,7 @@ SUBROUTINE almo_scf_initial_guess(qs_env, almo_scf_env)
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, &
eps_lanczos=almo_scf_env%eps_lanczos, &
max_iter_lanczos=almo_scf_env%max_iter_lanczos, &
Expand All @@ -664,14 +709,20 @@ SUBROUTINE almo_scf_initial_guess(qs_env, almo_scf_env)
! compute dm from the projector(s)
IF (nspins == 1) THEN
CALL dbcsr_scale(almo_scf_env%matrix_p(1), 2.0_dp)
!! Rescaling electronic entropy contribution by spin_factor
IF (almo_scf_env%smear) THEN
almo_scf_env%kTS(1) = almo_scf_env%kTS(1)*2.0_dp
END IF
ENDIF
CALL almo_dm_to_almo_ks(qs_env, &
almo_scf_env%matrix_p, &
almo_scf_env%matrix_ks, &
energy, &
almo_scf_env%eps_filter, &
almo_scf_env%mat_distr_aos)
almo_scf_env%mat_distr_aos, &
smear=almo_scf_env%smear, &
kTS=almo_scf_env%kTS)
IF (unit_nr > 0) THEN
IF (almo_scf_env%almo_scf_guess .EQ. molecular_guess) THEN
Expand Down Expand Up @@ -1579,11 +1630,22 @@ SUBROUTINE almo_scf_post(qs_env, almo_scf_env)
eps_filter=almo_scf_env%eps_filter, &
order_lanczos=almo_scf_env%order_lanczos, &
eps_lanczos=almo_scf_env%eps_lanczos, &
max_iter_lanczos=almo_scf_env%max_iter_lanczos)
max_iter_lanczos=almo_scf_env%max_iter_lanczos, &
smear=almo_scf_env%smear)
ENDIF
ENDDO
!! RS-WARNING: If smearing ALMO is requested, rescaled fully-occupied orbitals are returned to QS
!! RS-WARNING: Beware that QS will not be informed about electronic entropy.
!! If you want a quick and dirty transfer to QS energy, uncomment the following hack:
!! IF (almo_scf_env%smear) THEN
!! qs_env%energy%kTS = 0.0_dp
!! DO ispin = 1, almo_scf_env%nspins
!! qs_env%energy%kTS = qs_env%energy%kTS + almo_scf_env%kTS(ispin)
!! END DO
!! END IF
! return orbitals to QS
NULLIFY (mos, mo_coeff, scf_env)
Expand Down Expand Up @@ -2088,6 +2150,7 @@ END SUBROUTINE almo_scf_env_create_matrices
!> \param almo_scf_env ...
!> \par History
!> 2011.06 created [Rustam Z Khaliullin]
!> 2018.09 smearing support [Ruben Staub]
!> \author Rustam Z Khaliullin
! **************************************************************************************************
SUBROUTINE almo_scf_clean_up(almo_scf_env)
Expand Down Expand Up @@ -2257,13 +2320,18 @@ SUBROUTINE almo_scf_clean_up(almo_scf_env)
DEALLOCATE (almo_scf_env%last_atom_of_domain)
DEALLOCATE (almo_scf_env%nbasis_of_domain)
DEALLOCATE (almo_scf_env%nocc_of_domain)
DEALLOCATE (almo_scf_env%real_ne_of_domain)
DEALLOCATE (almo_scf_env%nvirt_full_of_domain)
DEALLOCATE (almo_scf_env%nvirt_of_domain)
DEALLOCATE (almo_scf_env%nvirt_disc_of_domain)
DEALLOCATE (almo_scf_env%mu_of_domain)
DEALLOCATE (almo_scf_env%cpu_of_domain)
DEALLOCATE (almo_scf_env%charge_of_domain)
DEALLOCATE (almo_scf_env%multiplicity_of_domain)
IF (almo_scf_env%smear) THEN
DEALLOCATE (almo_scf_env%mo_energies)
DEALLOCATE (almo_scf_env%kTS)
END IF

DEALLOCATE (almo_scf_env%domain_index_of_ao_block)
DEALLOCATE (almo_scf_env%domain_index_of_mo_block)
Expand Down

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