From eb79250fa709d7bd912b8748e05f8656e618e6cd Mon Sep 17 00:00:00 2001 From: Matthias Krack Date: Mon, 11 Dec 2023 11:39:11 +0100 Subject: [PATCH] Fix remaining issues missing in patch file --- tests/QS/regtest-gapw-1/CO_xastpfh_gsot.inp | 76 +++++++------- tests/QS/regtest-hfx-ri/CH-hfx-ri-rho.inp | 106 ++++++++++---------- tests/QS/regtest-ot-1/TEST_FILES | 2 - 3 files changed, 88 insertions(+), 96 deletions(-) diff --git a/tests/QS/regtest-gapw-1/CO_xastpfh_gsot.inp b/tests/QS/regtest-gapw-1/CO_xastpfh_gsot.inp index d4ec66b4a0..5a4381e770 100644 --- a/tests/QS/regtest-gapw-1/CO_xastpfh_gsot.inp +++ b/tests/QS/regtest-gapw-1/CO_xastpfh_gsot.inp @@ -1,14 +1,13 @@ #CPQA DEPENDS CO.inp &GLOBAL - PROJECT CO_xastpfh_gsot - IOLEVEL MEDIUM - RUN_TYPE ENERGY + PROJECT CO_xastpfh_gsot + IOLEVEL MEDIUM + RUN_TYPE ENERGY &END &FORCE_EVAL METHOD Quickstep - &DFT LSD BASIS_SET_FILE_NAME ALL_BASIS_SETS @@ -29,18 +28,18 @@ LMAXN0 2 LMAXN1 6 ALPHA0_H 10 - &END + &END &MGRID CUTOFF 50 NGRIDS 1 &END &SCF - SCF_GUESS RESTART - EPS_SCF 5.E-7 EPS_DIIS 0.4 + EPS_SCF 5.E-7 + IGNORE_CONVERGENCE_FAILURE MAX_SCF 1 - -# ADDED_MOS 1 1 + SCF_GUESS RESTART + # ADDED_MOS 1 1 &OT # OFF PRECONDITIONER FULL_ALL &END OT @@ -48,19 +47,18 @@ &TOTAL_DENSITIES MEDIUM &END &RESTART - FILENAME =RESTART + FILENAME =RESTART &END &END &END SCF - &POISSON - POISSON_SOLVER MT - &MT - ALPHA 7.0 - REL_CUTOFF 1.2 - &END - PERIODIC NONE + &POISSON + POISSON_SOLVER MT + &MT + ALPHA 7.0 + REL_CUTOFF 1.2 + &END + PERIODIC NONE &END POISSON - &XAS &SCF EPS_SCF 0.000001 @@ -77,47 +75,43 @@ &LOCALIZE &END &PRINT - &PROGRAM_RUN_INFO - &END - &RESTART - &EACH - XAS_SCF 1 - &END - &END - &XES_SPECTRUM - &END - &XAS_SPECTRUM - &END + &PROGRAM_RUN_INFO + &END + &RESTART + &EACH + XAS_SCF 1 + &END + &END + &XES_SPECTRUM + &END + &XAS_SPECTRUM + &END &END - &END -## &PRINT -## &MO -## EIGENVALUES -## OCCUPATION_NUMBERS -## &END -## &END + ## &PRINT + ## &MO + ## EIGENVALUES + ## OCCUPATION_NUMBERS + ## &END + ## &END &END SECTION DFT &SUBSYS &CELL - ABC 6.0 6.0 6.0 - PERIODIC NONE + ABC 6.0 6.0 6.0 + PERIODIC NONE &END CELL - &KIND O BASIS_SET 6-31G* POTENTIAL ALL LEBEDEV_GRID 50 RADIAL_GRID 100 &END - &KIND C BASIS_SET 6-31G* POTENTIAL ALL LEBEDEV_GRID 50 RADIAL_GRID 100 &END - &COORD C 0.000000 0.000000 -0.004108 O 0.000000 0.000000 1.132332 diff --git a/tests/QS/regtest-hfx-ri/CH-hfx-ri-rho.inp b/tests/QS/regtest-hfx-ri/CH-hfx-ri-rho.inp index 1e2835068a..f1ca23decf 100644 --- a/tests/QS/regtest-hfx-ri/CH-hfx-ri-rho.inp +++ b/tests/QS/regtest-hfx-ri/CH-hfx-ri-rho.inp @@ -1,57 +1,57 @@ &FORCE_EVAL - METHOD Quickstep - &DFT - BASIS_SET_FILE_NAME EMSL_BASIS_SETS - POTENTIAL_FILE_NAME POTENTIAL - AUTO_BASIS RI_HFX SMALL - LSD - &MGRID - CUTOFF 300 - REL_CUTOFF 50 - &END MGRID - &QS - METHOD GAPW - &END QS - &SCF - SCF_GUESS ATOMIC - MAX_SCF 100 - EPS_SCF 1.0E-07 - &END SCF - &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL - &HF - &RI - RI_FLAVOR RHO - EPS_FILTER 1.0E-11 - &END - &MEMORY - MAX_MEMORY 10 - &END - &END - &END XC - &END DFT - &SUBSYS - &CELL - ABC 5.0 5.0 5.0 - PERIODIC NONE - &END CELL - &COORD - C 0.000000 0.000000 0.1581 - H 0.000000 0.000000 -0.9487 - &END COORD - &KIND H - BASIS_SET 6-31Gx - POTENTIAL ALL - &END KIND - &KIND C - BASIS_SET 6-31Gx - POTENTIAL ALL - &END KIND - &END SUBSYS + METHOD Quickstep + &DFT + BASIS_SET_FILE_NAME EMSL_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL + AUTO_BASIS RI_HFX SMALL + LSD + &MGRID + CUTOFF 300 + REL_CUTOFF 50 + &END MGRID + &QS + METHOD GAPW + &END QS + &SCF + SCF_GUESS ATOMIC + MAX_SCF 100 + EPS_SCF 1.0E-06 + &END SCF + &XC + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL + &HF + &RI + RI_FLAVOR RHO + EPS_FILTER 1.0E-11 + &END + &MEMORY + MAX_MEMORY 10 + &END + &END + &END XC + &END DFT + &SUBSYS + &CELL + ABC 5.0 5.0 5.0 + PERIODIC NONE + &END CELL + &COORD + C 0.000000 0.000000 0.1581 + H 0.000000 0.000000 -0.9487 + &END COORD + &KIND H + BASIS_SET 6-31Gx + POTENTIAL ALL + &END KIND + &KIND C + BASIS_SET 6-31Gx + POTENTIAL ALL + &END KIND + &END SUBSYS &END FORCE_EVAL &GLOBAL - PROJECT CH-hfx-ri-rho - RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM + PROJECT CH-hfx-ri-rho + RUN_TYPE ENERGY + PRINT_LEVEL MEDIUM &END GLOBAL diff --git a/tests/QS/regtest-ot-1/TEST_FILES b/tests/QS/regtest-ot-1/TEST_FILES index aae38c16ce..cf1dc51608 100644 --- a/tests/QS/regtest-ot-1/TEST_FILES +++ b/tests/QS/regtest-ot-1/TEST_FILES @@ -15,8 +15,6 @@ H2O-OT-3.inp 1 7e-14 H2O-OT-4.inp 1 1e-13 -17.13983663796186 # restart, state selective H2O-OT-5.inp 1 5e-14 -17.14028120016578 -# SCF not converged -H2O-OT-6.inp 1 8e-13 -17.14023441038941 # LSD H2-1.inp 1 4e-13 -0.81434928939885998 H2-2.inp 1 8e-13 -0.80551808334119002