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Bug fix for atomic 2nd and 3rd derivatives of XC GGA functionals (#2667)

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Juerg Hutter 2023-03-09 16:05:12 +01:00 • committed by GitHub
parent 939edba3f2
commit e5cb9aef00
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7 changed files with 22 additions and 21 deletions
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2
src/cp2k_debug.F
View file

@ -468,7 +468,7 @@ CONTAINS
WRITE (UNIT=iw, FMT="((T2,A))") &
"DEBUG|========================================================================="
WRITE (UNIT=iw, FMT="(T2,A,T61,E20.12)") 'DIPOLE : CheckSum =', SUM(dipole_moment)
IF (ANY(ABS(err(1:3)) > 0.1_dp)) THEN
IF (ANY(ABS(err(1:3)) > maxerr/10._dp)) THEN
message = "A mismatch between analytical and numerical dipoles "// &
"has been detected. Check the implementation of the "// &
"analytical dipole calculation"

4
src/qs_vxc_atom.F
View file

@ -896,8 +896,8 @@ CONTAINS
ALLOCATE (vxc_h(na, nr, nspins), vxc_s(na, nr, nspins))
IF (gradient_f) THEN
ALLOCATE (drho_h(4, na, nr, nspins), drho_s(4, na, nr, nspins), &
drho0_h(3, na, nr, nspins), drho0_s(3, na, nr, nspins), &
drho1_h(3, na, nr, nspins), drho1_s(3, na, nr, nspins))
drho0_h(4, na, nr, nspins), drho0_s(4, na, nr, nspins), &
drho1_h(4, na, nr, nspins), drho1_s(4, na, nr, nspins))
ALLOCATE (vxg_h(3, na, nr, nspins), vxg_s(3, na, nr, nspins))
END IF
IF (tau_f) THEN

8
tests/QS/regtest-debug-6/TEST_FILES
View file

@ -8,14 +8,14 @@ h2o_check2.inp 82 1e-06
#
h2o_dip40.inp 0
h2o_dip41.inp 0
#h2o_dip42.inp 0
h2o_dip42.inp 0
h2o_dip43.inp 0
ch2o_dip44.inp 0
#ch2o_dip45.inp 0
ch2o_dip45.inp 0
h2o_xc_dip40.inp 0
h2o_xc_dip41.inp 0
#h2o_xc_dip42.inp 0
h2o_xc_dip42.inp 0
h2o_xc_dip43.inp 0
ch2o_xc_dip44.inp 0
#ch2o_xc_dip45.inp 0
ch2o_xc_dip45.inp 0
#EOF

6
tests/QS/regtest-debug-6/ch2o_dip45.inp
View file

@ -4,7 +4,7 @@
&TDDFPT
KERNEL FULL
&XC
&XC_FUNCTIONAL PBE
&XC_FUNCTIONAL PADE
&END XC_FUNCTIONAL
&END XC
NSTATES 1
@ -16,7 +16,7 @@
BASIS_SET_FILE_NAME BASIS_SET
POTENTIAL_FILE_NAME GTH_POTENTIALS
&MGRID
CUTOFF 400
CUTOFF 250
&END MGRID
&QS
METHOD GAPW
@ -43,7 +43,7 @@
EPS_SCF 1.0E-7
&END SCF
&XC
&XC_FUNCTIONAL PBE
&XC_FUNCTIONAL PADE
&END XC_FUNCTIONAL
&END XC
&PRINT

2
tests/QS/regtest-debug-6/ch2o_xc_dip45.inp
View file

@ -16,7 +16,7 @@
BASIS_SET_FILE_NAME BASIS_SET
POTENTIAL_FILE_NAME GTH_POTENTIALS
&MGRID
CUTOFF 400
CUTOFF 250
&END MGRID
&QS
METHOD GAPW_XC

13
tests/QS/regtest-debug-6/h2o_dip42.inp
View file

@ -16,7 +16,8 @@
BASIS_SET_FILE_NAME BASIS_SET
POTENTIAL_FILE_NAME GTH_POTENTIALS
&MGRID
CUTOFF 400
CUTOFF 250
REL_CUTOFF 60
&END MGRID
&QS
METHOD GAPW
@ -31,7 +32,7 @@
&SCF
SCF_GUESS ATOMIC
&OT
PRECONDITIONER FULL_SINGLE_INVERSE
PRECONDITIONER FULL_ALL
MINIMIZER DIIS
STEPSIZE 0.1
&END
@ -43,7 +44,7 @@
EPS_SCF 1.0E-7
&END SCF
&XC
&XC_FUNCTIONAL PBE
&XC_FUNCTIONAL PBE
&END XC_FUNCTIONAL
&END XC
&PRINT
@ -63,9 +64,9 @@
PERIODIC NONE
&END
&COORD
O 0.000000 0.000000 -0.065587
H 0.000000 -0.757136 0.520545
H 0.000000 0.757136 0.520545
O 0.00000 0.00000 0.11779
H 0.00000 0.75545 -0.47116
H 0.00000 -0.75545 -0.47116
&END COORD
&TOPOLOGY
&CENTER_COORDINATES

8
tests/QS/regtest-debug-6/h2o_xc_dip42.inp
View file

@ -16,7 +16,7 @@
BASIS_SET_FILE_NAME BASIS_SET
POTENTIAL_FILE_NAME GTH_POTENTIALS
&MGRID
CUTOFF 400
CUTOFF 250
&END MGRID
&QS
METHOD GAPW
@ -63,9 +63,9 @@
PERIODIC NONE
&END
&COORD
O 0.000000 0.000000 -0.065587
H 0.000000 -0.757136 0.520545
H 0.000000 0.757136 0.520545
O 0.00000 0.00000 0.11779
H 0.00000 0.75545 -0.47116
H 0.00000 -0.75545 -0.47116
&END COORD
&TOPOLOGY
&CENTER_COORDINATES