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RTP| avoid recomputing HFX integrals if ions are fixed

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abussy 2022-12-22 12:04:06 +01:00 • committed by Augustin Bussy
parent f76a004033
commit 671523f8fd
4 changed files with 188 additions and 0 deletions
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4
src/emd/rt_propagation_methods.F
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@ -60,6 +60,7 @@ MODULE rt_propagation_methods
USE qs_environment_types, ONLY: get_qs_env,&
qs_environment_type
USE qs_ks_methods, ONLY: qs_ks_update_qs_env
USE qs_ks_types, ONLY: set_ks_env
USE rt_make_propagators, ONLY: propagate_arnoldi,&
propagate_bch,&
propagate_exp,&
@ -127,6 +128,9 @@ CONTAINS
CALL get_qs_env(qs_env, matrix_s=matrix_s)
IF (rtp%iter == 1) THEN
CALL qs_energies_init(qs_env, .FALSE.)
!the above recalculates matrix_s, but matrix not changed if ions are fixed
IF (rtp_control%fixed_ions) CALL set_ks_env(qs_env%ks_env, s_mstruct_changed=.FALSE.)
! add additional terms for the velocity gauge to matrix_h and matrix_h_im
! should be called imediately after qs_energies_init and before qs_ks_update_qs_env
IF (rtp_control%velocity_gauge) THEN

95
tests/QS/regtest-rtp-1/H2-hfx-emd.inp Normal file
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@ -0,0 +1,95 @@
&FORCE_EVAL
METHOD QUICKSTEP
&DFT
&REAL_TIME_PROPAGATION
MAX_ITER 5
MAT_EXP TAYLOR
EPS_ITER 1.0E-9
INITIAL_WFN SCF_WFN
&PRINT
&CURRENT
&EACH
MD 1
&END EACH
STRIDE 3 3 3
&END CURRENT
&END PRINT
&END
BASIS_SET_FILE_NAME BASIS_SET
POTENTIAL_FILE_NAME POTENTIAL
&MGRID
CUTOFF 100
&END MGRID
&QS
EPS_DEFAULT 1.0E-10
&END QS
&SCF
MAX_SCF 60
EPS_SCF 1.0E-3
SCF_GUESS ATOMIC
&OUTER_SCF
EPS_SCF 1.0E-3
&END
&OT ON
ROTATION
&END OT
&END SCF
&XC
&XC_FUNCTIONAL NONE
&END XC_FUNCTIONAL
&HF
&INTERACTION_POTENTIAL
POTENTIAL_TYPE TRUNCATED
CUTOFF_RADIUS 2.5
&END
&SCREENING
EPS_SCHWARZ 1.0E-14
&END
&END
&END XC
&END DFT
&SUBSYS
&CELL
ABC 6.0 6.0 6.0
&END CELL
&COORD
H 6.000000 4.5000000 6.000000
H 6.000000 1.5000000 6.000000
&END COORD
&KIND H
BASIS_SET DZVP-GTH-PBE
POTENTIAL GTH-PBE-q1
&END KIND
&KIND HX
ELEMENT H
GHOST T
BASIS_SET DZVP-GTH-PBE
POTENTIAL GTH-PBE-q1
&END KIND
&KIND O
BASIS_SET DZVP-GTH-PBE
POTENTIAL GTH-PBE-q6
&END KIND
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PROJECT H2-hfx-emd
RUN_TYPE EHRENFEST_DYN
! RUN_TYPE ENERGY
PRINT_LEVEL LOW
&END GLOBAL
&MOTION
&MD
ENSEMBLE NVE
STEPS 2
TIMESTEP [au_t] 0.25
TEMPERATURE 300.0
&END MD
&PRINT
&TRAJECTORY
&EACH
MD 1
&END
&END
&END
&END MOTION

87
tests/QS/regtest-rtp-1/H2-hfx-rtp.inp Normal file
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@ -0,0 +1,87 @@
&FORCE_EVAL
METHOD QUICKSTEP
&DFT
&REAL_TIME_PROPAGATION
MAX_ITER 5
MAT_EXP TAYLOR
EPS_ITER 1.0E-9
INITIAL_WFN SCF_WFN
&END
BASIS_SET_FILE_NAME BASIS_SET
POTENTIAL_FILE_NAME POTENTIAL
&MGRID
CUTOFF 100
&END MGRID
&QS
EPS_DEFAULT 1.0E-10
&END QS
&SCF
MAX_SCF 60
EPS_SCF 1.0E-3
SCF_GUESS ATOMIC
&OUTER_SCF
EPS_SCF 1.0E-3
&END
&OT ON
ROTATION
&END OT
&END SCF
&XC
&XC_FUNCTIONAL NONE
&END XC_FUNCTIONAL
&HF
&INTERACTION_POTENTIAL
POTENTIAL_TYPE TRUNCATED
CUTOFF_RADIUS 2.5
&END
&SCREENING
EPS_SCHWARZ 1.0E-14
&END
&END
&END XC
&END DFT
&SUBSYS
&CELL
ABC 6.0 6.0 6.0
&END CELL
&COORD
H 6.000000 4.5000000 6.000000
H 6.000000 1.5000000 6.000000
&END COORD
&KIND H
BASIS_SET DZVP-GTH-PBE
POTENTIAL GTH-PBE-q1
&END KIND
&KIND HX
ELEMENT H
GHOST T
BASIS_SET DZVP-GTH-PBE
POTENTIAL GTH-PBE-q1
&END KIND
&KIND O
BASIS_SET DZVP-GTH-PBE
POTENTIAL GTH-PBE-q6
&END KIND
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PROJECT H2-hfx-rtp
RUN_TYPE RT_PROPAGATION
! RUN_TYPE ENERGY
PRINT_LEVEL LOW
&END GLOBAL
&MOTION
&MD
ENSEMBLE NVE
STEPS 2
TIMESTEP [au_t] 0.25
TEMPERATURE 300.0
&END MD
&PRINT
&TRAJECTORY
&EACH
MD 1
&END
&END
&END
&END MOTION

2
tests/QS/regtest-rtp-1/TEST_FILES
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@ -7,7 +7,9 @@
H2plus-rtp.inp 1 4e-10 -0.52809706560000003
H2plus-rtp-1.inp 1 4e-10 -0.52809706560000003
H2-rtp.inp 1 3e-13 -0.90223968349591
H2-hfx-rtp.inp 1 3e-13 -0.76693532081765
H2-emd.inp 2 1.0E-14 -0.902240019418E+00
H2-hfx-emd.inp 2 1.0E-14 -0.766935659110E+00
H2plus-emd-1.inp 2 1.0E-14 -0.650541653984E+00
H2plus-emd.inp 2 1.0E-14 -0.640455127882E+00
#EOF