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bug fix in embedding and embedding test with ROKS

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svn-origin-rev: 18226
This commit is contained in:
Vladimir Rybkin 2018-01-22 11:37:04 +00:00
parent 198405293d
commit 2ab9537af2
3 changed files with 304 additions and 1 deletions
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2
src/optimize_embedding_potential.F
View file

@ -137,7 +137,7 @@ CONTAINS
open_shell_embed = .TRUE.
! If it's open shell, we need to check spin states
IF (.NOT. open_shell_embed) THEN
IF (open_shell_embed) THEN
IF (all_nspins(3) .EQ. 1) THEN
total_spin = 0

302
tests/QS/regtest-embed/H_H_pbe_pbe0_singlet_roks.inp Normal file
View file

@ -0,0 +1,302 @@
&GLOBAL
PROJECT h_h_pbe_pbe0_roks
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 MIXED
&MIXED
MIXING_TYPE GENMIX
&GENERIC
# X: Energy force_eval 2: SUBSYS 1
# Y: Energy force_eval 3: SUBSYS 2
# Z: Energy force_eval 4: TOTAL SYSTEM
# A: Energy force_eval 5: SUBSYS 2 at higher level
MIXING_FUNCTION X*k + Z + A - Y
VARIABLES X Y Z A
PARAMETERS k
VALUES 0.0
&END
NGROUPS 1
&MAPPING
&FORCE_EVAL_MIXED
&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 MIXED
&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
ROKS .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
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
ROKS .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
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
BASIS_SET_FILE_NAME BASIS_RI_cc-TZ
POTENTIAL_FILE_NAME HF_POTENTIALS
&PRINT
&E_DENSITY_CUBE LOW
&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 0.6
SPIN_DENS_CONV_INT 1.5
DENS_CONV_MAX 0.1
SPIN_DENS_CONV_MAX 0.15
&END
&END QS
&SCF
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 3.75 0.0
&END
&END SUBSYS
&END FORCE_EVAL
! Higher level calculation on subsys 2
&FORCE_EVAL
METHOD Quickstep
&DFT
ROKS .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
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

@ -3,4 +3,5 @@ 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 -3.97327602823
H_H_pbe_pbe0_triplet.inp 11 1e-9 -0.94029854921
H_H_pbe_pbe0_singlet_roks.inp 11 1e-9 -1.39127713951
#EOF