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Fix simplified ADMM input

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abussy 2023-12-19 10:32:28 +01:00 • committed by Augustin Bussy
parent 2b6ea54d62
commit 7614adae79
4 changed files with 15 additions and 15 deletions
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14
src/cp_control_utils.F
View file

@ -257,13 +257,6 @@ CONTAINS
CALL section_vals_val_get(dft_section, "AUXILIARY_DENSITY_MATRIX_METHOD%EXCH_SCALING_MODEL", i_val=method_id)
dft_control%admm_control%scaling_model = method_id
CASE (admm1_type)
! METHOD BASIS_PROJECTION
! ADMM_PURIFICATION_METHOD NONE
! EXCH_SCALING_MODEL NONE
dft_control%admm_control%purification_method = do_admm_purify_none
dft_control%admm_control%method = do_admm_basis_projection
dft_control%admm_control%scaling_model = do_admm_exch_scaling_none
CASE (admm2_type)
! METHOD BASIS_PROJECTION
! ADMM_PURIFICATION_METHOD choose
! EXCH_SCALING_MODEL NONE
@ -271,6 +264,13 @@ CONTAINS
dft_control%admm_control%purification_method = method_id
dft_control%admm_control%method = do_admm_basis_projection
dft_control%admm_control%scaling_model = do_admm_exch_scaling_none
CASE (admm2_type)
! METHOD BASIS_PROJECTION
! ADMM_PURIFICATION_METHOD NONE
! EXCH_SCALING_MODEL NONE
dft_control%admm_control%purification_method = do_admm_purify_none
dft_control%admm_control%method = do_admm_basis_projection
dft_control%admm_control%scaling_model = do_admm_exch_scaling_none
CASE (admms_type)
! ADMM_PURIFICATION_METHOD NONE
! METHOD CHARGE_CONSTRAINED_PROJECTION

6
tests/QS/regtest-admm-type/H2O-ADMM1.inp
View file

@ -12,7 +12,7 @@
POTENTIAL_FILE_NAME POTENTIAL_UZH
&AUXILIARY_DENSITY_MATRIX_METHOD
ADMM_TYPE ADMM1
EXCH_CORRECTION_FUNC PBEX
EXCH_CORRECTION_FUNC NONE
&END AUXILIARY_DENSITY_MATRIX_METHOD
&MGRID
CUTOFF 200
@ -26,6 +26,10 @@
IGNORE_CONVERGENCE_FAILURE
MAX_SCF 5
SCF_GUESS ATOMIC
&OT
MINIMIZER DIIS
PRECONDITIONER FULL_ALL
&END OT
&END SCF
&XC
&HF

6
tests/QS/regtest-admm-type/H2O-ADMM2.inp
View file

@ -12,7 +12,7 @@
POTENTIAL_FILE_NAME POTENTIAL_UZH
&AUXILIARY_DENSITY_MATRIX_METHOD
ADMM_TYPE ADMM2
EXCH_CORRECTION_FUNC NONE
EXCH_CORRECTION_FUNC PBEX
&END AUXILIARY_DENSITY_MATRIX_METHOD
&MGRID
CUTOFF 200
@ -26,10 +26,6 @@
IGNORE_CONVERGENCE_FAILURE
MAX_SCF 5
SCF_GUESS ATOMIC
&OT
MINIMIZER DIIS
PRECONDITIONER FULL_ALL
&END OT
&END SCF
&XC
&HF

4
tests/QS/regtest-admm-type/TEST_FILES
View file

@ -1,8 +1,8 @@
# runs are executed in the same order as in this file
# the second field tells which test should be run in order to compare with the last available output
# see regtest/TEST_FILES
H2O-ADMM1.inp 11 1e-10 -16.718556848108
H2O-ADMM2.inp 11 1e-10 -16.806632978548
H2O-ADMM1.inp 11 1e-10 -16.806632978548
H2O-ADMM2.inp 11 1e-10 -16.718556848108
H2O-ADMMP-GAPW.inp 11 1e-10 -16.701137600827
H2O-ADMMQ-OPTX.inp 11 1e-10 -16.813276281820
H2O-ADMMS-HYB.inp 11 1e-10 -17.056296138649