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restart open-shell embedding

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svn-origin-rev: 18270
This commit is contained in:
Vladimir Rybkin 2018-02-16 09:18:33 +00:00
parent 2596ac3b23
commit 04a210c5ba
4 changed files with 351 additions and 10 deletions
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3
src/force_env_methods.F
View file

@ -1743,7 +1743,8 @@ CONTAINS
! Print embedding potential for restart
CALL print_embed_restart(force_env%sub_force_env(ref_subsys_number)%force_env%qs_env, &
opt_embed%dimen_aux, opt_embed%embed_pot_coef, embed_pot, i_iter)
opt_embed%dimen_aux, opt_embed%embed_pot_coef, embed_pot, i_iter, &
spin_embed_pot, opt_embed%open_shell_embed)
! Print information and check convergence
CALL print_emb_opt_info(output_unit, i_iter, opt_embed)
CALL conv_check_embed(opt_embed, diff_rho_r, diff_rho_spin, output_unit)

45
src/optimize_embedding_potential.F
View file

@ -442,7 +442,8 @@ CONTAINS
!> \param embed_pot_coef ...
!> \param open_shell_embed ...
! **************************************************************************************************
SUBROUTINE read_embed_pot(qs_env, embed_pot, spin_embed_pot, section, embed_pot_coef, open_shell_embed)
SUBROUTINE read_embed_pot(qs_env, embed_pot, spin_embed_pot, section, embed_pot_coef, &
open_shell_embed)
TYPE(qs_environment_type), POINTER :: qs_env
TYPE(pw_p_type), POINTER :: embed_pot, spin_embed_pot
TYPE(section_vals_type), POINTER :: section
@ -451,7 +452,8 @@ CONTAINS
CHARACTER(LEN=default_path_length) :: filename
INTEGER :: dimen_aux, dimen_restart_basis, &
l_global, LLL, nrow_local, restart_unit
dimen_var_aux, l_global, LLL, &
nrow_local, restart_unit
INTEGER, DIMENSION(:), POINTER :: row_indices
REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: coef, coef_read
TYPE(cp_blacs_env_type), POINTER :: blacs_env
@ -461,6 +463,11 @@ CONTAINS
! Get the vector dimension
CALL find_aux_dimen(qs_env, dimen_aux)
IF (open_shell_embed) THEN
dimen_var_aux = dimen_aux*2
ELSE
dimen_var_aux = dimen_aux
ENDIF
! We need a temporary vector of coefficients
CALL get_qs_env(qs_env=qs_env, &
@ -469,13 +476,13 @@ CONTAINS
NULLIFY (my_embed_pot_coef, fm_struct)
CALL cp_blacs_env_create(blacs_env=blacs_env, para_env=para_env)
CALL cp_fm_struct_create(fm_struct, para_env=para_env, context=blacs_env, &
nrow_global=dimen_aux, ncol_global=1)
nrow_global=dimen_var_aux, ncol_global=1)
CALL cp_fm_create(my_embed_pot_coef, fm_struct, name="my_pot_coef")
IF (.NOT. (PRESENT(embed_pot_coef))) THEN
NULLIFY (embed_pot_coef)
CALL cp_fm_create(my_embed_pot_coef, fm_struct, name="pot_coef")
CALL cp_fm_set_all(my_embed_pot_coef, 0.0_dp)
ENDIF
CALL cp_fm_struct_release(fm_struct)
CALL cp_fm_set_all(my_embed_pot_coef, 0.0_dp)
@ -483,13 +490,11 @@ CONTAINS
restart_unit = -1
! Allocate the attay to read the coefficients
ALLOCATE (coef(dimen_aux))
ALLOCATE (coef(dimen_var_aux))
coef = 0.0_dp
IF (para_env%ionode) THEN
ALLOCATE (coef_read(dimen_aux))
coef_read = 0.0_dp
! Get the restart file name
CALL embed_restart_file_name(filename, section)
@ -504,6 +509,9 @@ CONTAINS
IF (.NOT. (dimen_restart_basis == dimen_aux)) &
CPABORT("Wrong dimension of the embedding basis in the restart file.")
ALLOCATE (coef_read(dimen_var_aux))
coef_read = 0.0_dp
READ (restart_unit) coef_read
coef(:) = coef_read(:)
DEALLOCATE (coef_read)
@ -526,6 +534,7 @@ CONTAINS
l_global = row_indices(LLL)
my_embed_pot_coef%local_data(LLL, 1) = coef(l_global)
ENDDO
DEALLOCATE (coef)
! Copy to the my_embed_pot_coef to embed_pot_coef
@ -1894,13 +1903,18 @@ CONTAINS
!> \param embed_pot_coef ...
!> \param embed_pot ...
!> \param i_iter ...
!> \param embed_pot_spin ...
!> \param open_shell_embed ...
! **************************************************************************************************
SUBROUTINE print_embed_restart(qs_env, dimen_aux, embed_pot_coef, embed_pot, i_iter)
SUBROUTINE print_embed_restart(qs_env, dimen_aux, embed_pot_coef, embed_pot, i_iter, &
embed_pot_spin, open_shell_embed)
TYPE(qs_environment_type), POINTER :: qs_env
INTEGER :: dimen_aux
TYPE(cp_fm_type), POINTER :: embed_pot_coef
TYPE(pw_p_type), POINTER :: embed_pot
INTEGER :: i_iter
TYPE(pw_p_type), POINTER :: embed_pot_spin
LOGICAL :: open_shell_embed
CHARACTER(LEN=default_path_length) :: filename, my_pos_cube, title
INTEGER :: unit_nr
@ -1930,7 +1944,7 @@ CONTAINS
ENDIF
ENDIF
! Second a cube file
! Second, cube files
dft_section => section_vals_get_subs_vals(input, "DFT")
CALL qs_subsys_get(subsys, particles=particles)
@ -1948,6 +1962,19 @@ CONTAINS
stride=section_get_ivals(dft_section, "QS%OPT_EMBED%EMBED_POT_CUBE%STRIDE"))
CALL cp_print_key_finished_output(unit_nr, logger, input, &
"DFT%QS%OPT_EMBED%EMBED_POT_CUBE")
IF (open_shell_embed) THEN ! Print spin part of the embedding potential
my_pos_cube = "REWIND"
WRITE (filename, '(a15,I3.3)') "spin_embed_pot_", i_iter
unit_nr = cp_print_key_unit_nr(logger, input, "DFT%QS%OPT_EMBED%EMBED_POT_CUBE", &
extension=".cube", middle_name=TRIM(filename), file_position=my_pos_cube, &
log_filename=.FALSE.)
WRITE (title, *) "SPIN EMBEDDING POTENTIAL at optimization step ", i_iter
CALL cp_pw_to_cube(embed_pot_spin%pw, unit_nr, title, particles=particles, &
stride=section_get_ivals(dft_section, "QS%OPT_EMBED%EMBED_POT_CUBE%STRIDE"))
CALL cp_print_key_finished_output(unit_nr, logger, input, &
"DFT%QS%OPT_EMBED%EMBED_POT_CUBE")
ENDIF
ENDIF
END SUBROUTINE print_embed_restart

312
tests/QS/regtest-embed/H_H_pbe_pbe0_triplet_restart.inp Normal file
View file

@ -0,0 +1,312 @@
#CPQA DEPENDS H_H_pbe_pbe0_triplet.inp
!
! Test restart in the spin-unrestricted case
!
&GLOBAL
PROJECT h_h_pbe_pbe0_triplet_restart
PRINT_LEVEL MEDIUM
RUN_TYPE ENERGY
&END GLOBAL
&MULTIPLE_FORCE_EVALS
FORCE_EVAL_ORDER 2 3 4 5
MULTIPLE_SUBSYS T
&END
&FORCE_EVAL
METHOD EMBED
&EMBED
NGROUPS 1
&MAPPING
&FORCE_EVAL_EMBED
&FRAGMENT 1
1 1
&END
&FRAGMENT 2
2 2
&END
&FRAGMENT 3
1 2
&END
&END
&FORCE_EVAL 1
&FRAGMENT 1
1 1
MAP 1
&END
&END
&FORCE_EVAL 2
&FRAGMENT 1
1 1
MAP 2
&END
&END
&FORCE_EVAL 3
&FRAGMENT 1
1 2
MAP 3
&END
&END
&FORCE_EVAL 4
&FRAGMENT 1
1 1
MAP 2
&END
&END
&END
&END EMBED
&SUBSYS
&CELL
ABC [angstrom] 5.000 5.000 5.000
&END CELL
&KIND H
BASIS_SET cc-TZ
RI_AUX_BASIS_SET RI_TZ
POTENTIAL GTH-HF-q1
&END KIND
&KIND O
BASIS_SET cc-TZ
RI_AUX_BASIS_SET RI_TZ
POTENTIAL GTH-HF-q6
&END KIND
&COORD
H 1.75 2.75 0.0
H 1.75 4.25 0.0
&END
&END SUBSYS
&END FORCE_EVAL
! Subsys 1
&FORCE_EVAL
METHOD Quickstep
&DFT
BASIS_SET_FILE_NAME BASIS_RI_cc-TZ
POTENTIAL_FILE_NAME HF_POTENTIALS
UKS .TRUE.
MULTIPLICITY 2
&MGRID
CUTOFF 100
REL_CUTOFF 20
&END MGRID
&POISSON
&END POISSON
&QS
METHOD GPW
EPS_DEFAULT 1.0E-15
EPS_PGF_ORB 1.0E-30
&END QS
&SCF
&OT
PRECONDITIONER FULL_ALL
&END
SCF_GUESS ATOMIC
MAX_SCF 100
&PRINT
&RESTART OFF
&END
&END
&END SCF
&XC
&XC_FUNCTIONAL PBE
&END XC_FUNCTIONAL
&END XC
&END DFT
&SUBSYS
&CELL
ABC [angstrom] 5.000 5.000 5.000
&END CELL
&KIND H
BASIS_SET cc-TZ
RI_AUX_BASIS_SET RI_TZ
POTENTIAL GTH-HF-q1
&END KIND
&COORD
H 1.75 2.75 0.0
&END
&END SUBSYS
&END FORCE_EVAL
! Subsys 2
&FORCE_EVAL
METHOD Quickstep
&DFT
BASIS_SET_FILE_NAME BASIS_RI_cc-TZ
POTENTIAL_FILE_NAME HF_POTENTIALS
UKS .TRUE.
MULTIPLICITY 2
&MGRID
CUTOFF 100
REL_CUTOFF 20
&END MGRID
&POISSON
&END POISSON
&QS
CLUSTER_EMBED_SUBSYS .TRUE.
METHOD GPW
EPS_DEFAULT 1.0E-15
EPS_PGF_ORB 1.0E-30
&END QS
&SCF
&OT
PRECONDITIONER FULL_ALL
&END
SCF_GUESS ATOMIC
MAX_SCF 100
&PRINT
&RESTART OFF
&END
&END
&END SCF
&XC
&XC_FUNCTIONAL PBE
&END XC_FUNCTIONAL
&END XC
&END DFT
&SUBSYS
&CELL
ABC [angstrom] 5.000 5.000 5.000
&END CELL
&KIND H
BASIS_SET cc-TZ
RI_AUX_BASIS_SET RI_TZ
POTENTIAL GTH-HF-q1
&END KIND
&COORD
H 1.75 4.25 0.0
&END
&END SUBSYS
&END FORCE_EVAL
! Total system
&FORCE_EVAL
METHOD Quickstep
&DFT
UKS .TRUE.
MULTIPLICITY 3
BASIS_SET_FILE_NAME BASIS_RI_cc-TZ
POTENTIAL_FILE_NAME HF_POTENTIALS
&PRINT
&E_DENSITY_CUBE HIGH
&END
&END
&MGRID
CUTOFF 100
REL_CUTOFF 20
&END MGRID
&POISSON
&END POISSON
&QS
REF_EMBED_SUBSYS .TRUE.
METHOD GPW
EPS_DEFAULT 1.0E-15
EPS_PGF_ORB 1.0E-30
&OPT_EMBED
REG_LAMBDA 0.00001
N_ITER 50
DENS_CONV_INT 0.5
SPIN_DENS_CONV_INT 0.5
DENS_CONV_MAX 0.025
&EMBED_POT_CUBE MEDIUM
&END
READ_EMBED_POT .TRUE.
EMBED_RESTART_FILE_NAME h_h_pbe_pbe0_triplet-embed_pot_002-1_0.wfn
&END
&END QS
&SCF
&OT
PRECONDITIONER FULL_ALL
&END
SCF_GUESS ATOMIC
MAX_SCF 100
&PRINT
&RESTART OFF
&END
&END
&END SCF
&XC
&XC_FUNCTIONAL PBE
&END XC_FUNCTIONAL
&END XC
&END DFT
&SUBSYS
&CELL
ABC [angstrom] 5.000 5.000 5.000
&END CELL
&KIND H
BASIS_SET cc-TZ
RI_AUX_BASIS_SET RI_TZ
POTENTIAL GTH-HF-q1
&END KIND
&COORD
H 1.75 2.75 0.0
H 1.75 4.25 0.0
&END
&END SUBSYS
&END FORCE_EVAL
! Higher level calculation on subsys 2
&FORCE_EVAL
METHOD Quickstep
&DFT
UKS .TRUE.
MULTIPLICITY 2
BASIS_SET_FILE_NAME BASIS_RI_cc-TZ
POTENTIAL_FILE_NAME HF_POTENTIALS
&MGRID
CUTOFF 100
REL_CUTOFF 20
&END MGRID
&POISSON
&END POISSON
&QS
HIGH_LEVEL_EMBED_SUBSYS
METHOD GPW
EPS_DEFAULT 1.0E-15
EPS_PGF_ORB 1.0E-30
&END QS
&SCF
&OT
PRECONDITIONER FULL_ALL
&END
SCF_GUESS ATOMIC
MAX_SCF 100
&PRINT
&RESTART OFF
&END
&END
&END SCF
&XC
&XC_FUNCTIONAL PBE
&PBE
SCALE_X 0.75
SCALE_C 1.0
&END
&END XC_FUNCTIONAL
&HF
FRACTION 0.25
&INTERACTION_POTENTIAL
POTENTIAL_TYPE TRUNCATED
CUTOFF_RADIUS 2.45
T_C_G_DATA t_c_g.dat
&END
&END
&END XC
&END DFT
&SUBSYS
&CELL
ABC [angstrom] 5.000 5.000 5.000
&END CELL
&KIND H
BASIS_SET cc-TZ
RI_AUX_BASIS_SET RI_TZ
POTENTIAL GTH-HF-q1
&END KIND
&COORD
H 1.75 4.25 0.0
&END
&END SUBSYS
&END FORCE_EVAL

1
tests/QS/regtest-embed/TEST_FILES
View file

@ -3,5 +3,6 @@ H2O_H2_pbe_mp2.inp 11 1e-9 -1
H2O_H2_pbe_rpa_restart.inp 11 2e-8 -18.3610866706
H4_H8_pbe_pbe0_const_pot.inp 11 1e-9 -3.97327602819
H_H_pbe_pbe0_triplet.inp 11 1e-9 -0.94029854921
H_H_pbe_pbe0_triplet_restart.inp 11 1e-9 -0.94029854921
H_H_pbe_pbe0_singlet_roks.inp 11 1e-9 -1.05060718524
#EOF