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cleanup on embedding
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@rybkinjr
rybkinjr authored and rybkinjr committed Feb 14, 2019
1 parent 35e9c6f commit 2b6a144
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Showing 3 changed files with 53 additions and 49 deletions.
2 changes: 1 addition & 1 deletion src/embed_types.F
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Original file line number Diff line number Diff line change
Expand Up @@ -71,7 +71,7 @@ MODULE embed_types
prev_step, step, embed_pot_hess, &
prev_embed_pot_coef, prev_embed_pot_grad, &
prev_embed_pot_hess, kinetic_mat
REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: w_func, max_diff, int_diff, int_diff_square,&
REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: w_func, max_diff, int_diff, int_diff_square, &
max_grid_step, max_subsys_dens_diff
INTEGER :: n_iter, i_iter, dimen_aux, last_accepted, dimen_var_aux
REAL(KIND=dp) :: lambda, allowed_decrease, max_trad, min_trad, &
Expand Down
14 changes: 7 additions & 7 deletions src/force_env_methods.F
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Original file line number Diff line number Diff line change
Expand Up @@ -116,11 +116,11 @@ MODULE force_env_methods
release_dmfet_opt,&
subsys_spin
USE optimize_embedding_potential, ONLY: &
calculate_embed_pot_grad, conv_check_embed, init_embed_pot, make_subsys_embed_pot, &
opt_embed_step, prepare_embed_opt, print_emb_opt_info, print_embed_restart, &
print_pot_simple_grid, print_rho_diff, print_rho_spin_diff, read_embed_pot, &
release_opt_embed, step_control, understand_spin_states, get_prev_density, &
get_max_subsys_diff
calculate_embed_pot_grad, conv_check_embed, get_max_subsys_diff, get_prev_density, &
init_embed_pot, make_subsys_embed_pot, opt_embed_step, prepare_embed_opt, &
print_emb_opt_info, print_embed_restart, print_pot_simple_grid, print_rho_diff, &
print_rho_spin_diff, read_embed_pot, release_opt_embed, step_control, &
understand_spin_states
USE particle_list_types, ONLY: particle_list_p_type,&
particle_list_type
USE physcon, ONLY: debye
Expand Down Expand Up @@ -1637,7 +1637,7 @@ SUBROUTINE dfet_embedding(force_env, ref_subsys_number, energies, converged_embe
CALL qs_rho_get(rho_struct=rho, rho_r=rho_r_ref)
! We need to understand how to treat spins states
CALL understand_spin_states(force_env, ref_subsys_number, opt_embed%change_spin, opt_embed%open_shell_embed,&
CALL understand_spin_states(force_env, ref_subsys_number, opt_embed%change_spin, opt_embed%open_shell_embed, &
opt_embed%all_nspins)
! Prepare everything for the potential maximization
Expand Down Expand Up @@ -1978,7 +1978,7 @@ SUBROUTINE dmfet_embedding(force_env, ref_subsys_number, energies, converged_emb
"DFT%QS%OPT_DMFET")
! We need to understand how to treat spins states
CALL understand_spin_states(force_env, ref_subsys_number, opt_dmfet%change_spin, opt_dmfet%open_shell_embed,&
CALL understand_spin_states(force_env, ref_subsys_number, opt_dmfet%change_spin, opt_dmfet%open_shell_embed, &
opt_dmfet%all_nspins)
! Prepare for the potential optimization
Expand Down
86 changes: 45 additions & 41 deletions src/optimize_embedding_potential.F
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Original file line number Diff line number Diff line change
Expand Up @@ -61,15 +61,9 @@ MODULE optimize_embedding_potential
USE particle_types, ONLY: particle_type
USE pw_env_types, ONLY: pw_env_get,&
pw_env_type
USE pw_methods, ONLY: pw_axpy,&
pw_copy,&
pw_derive,&
pw_dr2,&
pw_integrate_function,&
pw_scale,&
pw_transfer,&
pw_zero,&
pw_integral_ab
USE pw_methods, ONLY: &
pw_axpy, pw_copy, pw_derive, pw_dr2, pw_integral_ab, pw_integrate_function, pw_scale, &
pw_transfer, pw_zero
USE pw_pool_types, ONLY: pw_pool_create_pw,&
pw_pool_give_back_pw,&
pw_pool_type
Expand All @@ -93,10 +87,10 @@ MODULE optimize_embedding_potential
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_subsys_types, ONLY: qs_subsys_get,&
qs_subsys_type
USE qs_rho_types, ONLY: qs_rho_get,&
qs_rho_type
USE qs_subsys_types, ONLY: qs_subsys_get,&
qs_subsys_type
#include "./base/base_uses.f90"

IMPLICIT NONE
Expand All @@ -123,20 +117,21 @@ MODULE optimize_embedding_potential
!> \param ref_subsys_number ...
!> \param change_spin ...
!> \param open_shell_embed ...
!> \param all_nspins ...
!> \return ...
!> \author Vladimir Rybkin
! **************************************************************************************************
SUBROUTINE understand_spin_states(force_env, ref_subsys_number, change_spin, open_shell_embed, all_nspins)
TYPE(force_env_type), POINTER :: force_env
INTEGER :: ref_subsys_number
LOGICAL :: change_spin, open_shell_embed
INTEGER, ALLOCATABLE, DIMENSION(:) :: all_nspins
INTEGER :: i_force_eval, nspins, sub_spin_1, &
sub_spin_2, total_spin
INTEGER, DIMENSION(2) :: nelectron_spin
INTEGER, DIMENSION(2, 3) :: all_spins
TYPE(dft_control_type), POINTER :: dft_control
INTEGER, ALLOCATABLE, DIMENSION(:) :: all_nspins
change_spin = .FALSE.
open_shell_embed = .FALSE.
Expand Down Expand Up @@ -295,7 +290,7 @@ SUBROUTINE prepare_embed_opt(qs_env, opt_embed, opt_embed_section)
TYPE(opt_embed_pot_type) :: opt_embed
TYPE(section_vals_type), POINTER :: opt_embed_section

INTEGER :: diff_size, size_prev_dens, i_dens
INTEGER :: diff_size, i_dens, size_prev_dens
TYPE(cp_blacs_env_type), POINTER :: blacs_env
TYPE(cp_fm_struct_type), POINTER :: fm_struct
TYPE(cp_para_env_type), POINTER :: para_env
Expand Down Expand Up @@ -402,7 +397,7 @@ SUBROUTINE prepare_embed_opt(qs_env, opt_embed, opt_embed_section)
CALL get_qs_env(qs_env=qs_env, pw_env=pw_env)
CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool)
NULLIFY (opt_embed%prev_subsys_dens)
size_prev_dens = SUM(opt_embed%all_nspins(1:(size(opt_embed%all_nspins)-1) ))
size_prev_dens = SUM(opt_embed%all_nspins(1:(SIZE(opt_embed%all_nspins)-1)))
ALLOCATE (opt_embed%prev_subsys_dens(size_prev_dens))
DO i_dens = 1, size_prev_dens
CALL pw_pool_create_pw(auxbas_pw_pool, opt_embed%prev_subsys_dens(i_dens)%pw, &
Expand Down Expand Up @@ -838,7 +833,7 @@ END SUBROUTINE embed_restart_file_name
SUBROUTINE release_opt_embed(opt_embed)
TYPE(opt_embed_pot_type) :: opt_embed

INTEGER :: ikind, i_dens
INTEGER :: i_dens, ikind

IF (.NOT. opt_embed%grid_opt) THEN
CALL cp_fm_release(opt_embed%embed_pot_grad)
Expand All @@ -859,7 +854,6 @@ SUBROUTINE release_opt_embed(opt_embed)
ENDIF
DEALLOCATE (opt_embed%max_diff)
DEALLOCATE (opt_embed%int_diff)
DEALLOCATE (opt_embed%max_grid_step)

DO ikind = 1, SIZE(opt_embed%lri)
DEALLOCATE (opt_embed%lri(ikind)%v_int)
Expand Down Expand Up @@ -2792,55 +2786,68 @@ SUBROUTINE print_emb_opt_info(output_unit, step_num, opt_embed)
END SUBROUTINE print_emb_opt_info
! **************************************************************************************************
!> \brief ...
!> \param opt_embed ...
!> \param force_env ...
!> \param subsys_num ...
! **************************************************************************************************
SUBROUTINE get_prev_density(opt_embed, force_env, subsys_num)
TYPE(opt_embed_pot_type) :: opt_embed
TYPE(force_env_type), POINTER :: force_env
INTEGER :: nspins, i_spin, subsys_num, i_dens_start
TYPE(qs_rho_type), POINTER :: rho
INTEGER :: subsys_num
INTEGER :: i_dens_start, i_spin, nspins
TYPE(pw_p_type), DIMENSION(:), POINTER :: rho_r
TYPE(qs_rho_type), POINTER :: rho
NULLIFY (rho_r, rho)
CALL get_qs_env(force_env%qs_env, rho=rho)
CALL qs_rho_get(rho_struct=rho, rho_r=rho_r)
nspins = opt_embed%all_nspins(subsys_num)
i_dens_start = sum(opt_embed%all_nspins(1:subsys_num)) - nspins + 1
i_dens_start = SUM(opt_embed%all_nspins(1:subsys_num))-nspins+1
DO i_spin = 1, nspins
opt_embed%prev_subsys_dens(i_dens_start+i_spin-1)%pw%cr3d(:, :, :) = &
rho_r(i_spin)%pw%cr3d(:, :, :)
rho_r(i_spin)%pw%cr3d(:, :, :)
ENDDO
END SUBROUTINE get_prev_density
! **************************************************************************************************
!> \brief ...
!> \param opt_embed ...
!> \param force_env ...
!> \param subsys_num ...
! **************************************************************************************************
SUBROUTINE get_max_subsys_diff(opt_embed, force_env, subsys_num)
TYPE(opt_embed_pot_type) :: opt_embed
TYPE(force_env_type), POINTER :: force_env
INTEGER :: i_spin, subsys_num, i_dens_start, nspins
TYPE(qs_rho_type), POINTER :: rho
INTEGER :: subsys_num
INTEGER :: i_dens_start, i_spin, nspins
TYPE(pw_p_type), DIMENSION(:), POINTER :: rho_r
TYPE(qs_rho_type), POINTER :: rho
NULLIFY (rho_r, rho)
CALL get_qs_env(force_env%qs_env, rho=rho)
CALL qs_rho_get(rho_struct=rho, rho_r=rho_r)
nspins = opt_embed%all_nspins(subsys_num)
i_dens_start = sum(opt_embed%all_nspins(1:subsys_num)) - nspins + 1
i_dens_start = SUM(opt_embed%all_nspins(1:subsys_num))-nspins+1
DO i_spin = 1, nspins
opt_embed%prev_subsys_dens(i_dens_start+i_spin-1)%pw%cr3d(:, :, :) = &
rho_r(i_spin)%pw%cr3d(:, :, :) - opt_embed%prev_subsys_dens(i_dens_start+i_spin-1)%pw%cr3d(:, :, :)
rho_r(i_spin)%pw%cr3d(:, :, :)-opt_embed%prev_subsys_dens(i_dens_start+i_spin-1)%pw%cr3d(:, :, :)
opt_embed%max_subsys_dens_diff(i_dens_start+i_spin-1) = &
max_dens_diff(opt_embed%prev_subsys_dens(i_dens_start+i_spin-1))
max_dens_diff(opt_embed%prev_subsys_dens(i_dens_start+i_spin-1))
ENDDO
END SUBROUTINE get_max_subsys_diff
! **************************************************************************************************
!> \brief ...
!> \param opt_embed ...
Expand All @@ -2853,11 +2860,11 @@ SUBROUTINE conv_check_embed(opt_embed, diff_rho_r, diff_rho_spin, output_unit)
TYPE(pw_p_type), POINTER :: diff_rho_r, diff_rho_spin
INTEGER :: output_unit
LOGICAL :: conv_int_diff, conv_max_diff
REAL(KIND=dp) :: int_diff, int_diff_spin, max_diff, &
max_diff_spin, &
int_diff_square, int_diff_square_spin
INTEGER :: i_dens, i_dens_start, i_spin
LOGICAL :: conv_int_diff, conv_max_diff
REAL(KIND=dp) :: int_diff, int_diff_spin, &
int_diff_square, int_diff_square_spin, &
max_diff, max_diff_spin
! Calculate the convergence target values
opt_embed%max_diff(1) = max_dens_diff(diff_rho_r)
Expand Down Expand Up @@ -2914,7 +2921,6 @@ SUBROUTINE conv_check_embed(opt_embed, diff_rho_r, diff_rho_spin, output_unit)
! Open shell
IF (opt_embed%open_shell_embed) int_diff_square_spin = opt_embed%int_diff_square(2)
IF ((conv_max_diff) .AND. (conv_int_diff)) THEN
opt_embed%converged = .TRUE.
ELSE
Expand Down Expand Up @@ -2984,8 +2990,8 @@ SUBROUTINE conv_check_embed(opt_embed, diff_rho_r, diff_rho_spin, output_unit)
! Maximum subsystem density change
WRITE (UNIT=output_unit, FMT="(/,T2,A)") &
" Maximum density change in:"
DO i_dens = 1, (size(opt_embed%all_nspins)-1)
i_dens_start = sum(opt_embed%all_nspins(1:i_dens)) - opt_embed%all_nspins(i_dens) + 1
DO i_dens = 1, (SIZE(opt_embed%all_nspins)-1)
i_dens_start = SUM(opt_embed%all_nspins(1:i_dens))-opt_embed%all_nspins(i_dens)+1
DO i_spin = 1, opt_embed%all_nspins(i_dens)
WRITE (UNIT=output_unit, FMT="(T4,A10,I3,A6,I3,A1,F20.10)") &
" subsystem ", i_dens, ', spin', i_spin, ":", &
Expand All @@ -3002,8 +3008,6 @@ SUBROUTINE conv_check_embed(opt_embed, diff_rho_r, diff_rho_spin, output_unit)
WRITE (UNIT=output_unit, FMT="(T2,A)") REPEAT("*", 79)
END IF
write(*,*) 'max_subsys_diff', opt_embed%max_subsys_dens_diff
END SUBROUTINE conv_check_embed
END MODULE optimize_embedding_potential

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