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fix crashing analytic 1d solver, add some tests.

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svn-origin-rev: 14602
This commit is contained in:
Joost VandeVondele 2014-11-11 14:26:23 +00:00
parent 6c7256e979
commit 01064014fd
10 changed files with 360 additions and 9 deletions
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4
src/common/bessel_lib.F
View file

@ -105,7 +105,7 @@ CONTAINS
! *****************************************************************************
!> \brief ...
!> \param x ...
!> \param x must be positive
! *****************************************************************************
FUNCTION bessk0 ( x )
@ -134,7 +134,7 @@ CONTAINS
! *****************************************************************************
!> \brief ...
!> \param x ...
!> \param x must be positive
! *****************************************************************************
FUNCTION bessk1 ( x )

21
src/pw/pw_poisson_types.F
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@ -182,8 +182,9 @@ CONTAINS
INTEGER :: dim, i, ig, iz, n, nz, stat
LOGICAL :: failure
REAL(KIND=dp) :: g2, g3d, gg, gxy, j0g, j1g, &
k0g, k1g, rlength, zlength
REAL(KIND=dp) :: g2, g3d, gg, gxy, gz, j0g, &
j1g, k0g, k1g, rlength, &
zlength
REAL(KIND=dp), DIMENSION(3) :: abc
TYPE(pw_grid_type), POINTER :: grid
TYPE(pw_type), POINTER :: gf
@ -350,7 +351,7 @@ CONTAINS
IF ( grid % have_g0 ) gf % cc ( 1 ) = 0.0_dp
CASE ( ANALYTIC1D )
! see 'ab initio molecular dynamics' table 3.1
! iz is the direction of the PBC ( can be 1,2,3 -> x,y,z )
iz = green % special_dimension
! rlength is the radius of the tube
@ -359,12 +360,18 @@ CONTAINS
g2 = grid % gsq ( ig )
g3d = fourpi / g2
gxy = SQRT ( g2 - grid % g(iz,ig) * grid % g(iz,ig) )
gz = ABS(grid % g(iz,ig))
j0g = bessj0 ( rlength * gxy )
j1g = bessj1 ( rlength * gxy )
k0g = bessk0 ( rlength * grid % g(iz,ig) )
k1g = bessk1 ( rlength * grid % g(iz,ig) )
gf % cc ( ig ) = g3d * ( 1.0_dp - rlength * &
( gxy * j1g * k0g - grid % g(iz,ig) * j0g * k1g ) )
IF (gz>0) THEN
k0g = bessk0 ( rlength * gz )
k1g = bessk1 ( rlength * gz )
ELSE
k0g = 0
k1g = 0
ENDIF
gf % cc ( ig ) = g3d * ( 1.0_dp + rlength * &
( gxy * j1g * k0g - gz * j0g * k1g ) )
END DO
IF ( grid % have_g0 ) gf % cc ( 1 ) = 0.0_dp

48
tests/QS/regtest-ot/He_a_x.inp Normal file
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@ -0,0 +1,48 @@
&FORCE_EVAL
METHOD Quickstep
&DFT
BASIS_SET_FILE_NAME ../../../data/BASIS_SET
POTENTIAL_FILE_NAME ../../../data/POTENTIAL
&MGRID
CUTOFF 100
&END MGRID
&QS
EPS_DEFAULT 1.0E-12
MAP_CONSISTENT
EXTRAPOLATION PS
EXTRAPOLATION_ORDER 3
&END QS
&POISSON
PERIODIC X
POISSON_SOLVER ANALYTIC
&END
&SCF
EPS_SCF 1.0E-6
SCF_GUESS ATOMIC
MAX_SCF 20
&OT
&END OT
&END SCF
&XC
&XC_FUNCTIONAL Pade
&END XC_FUNCTIONAL
&END XC
&END DFT
&SUBSYS
&CELL
ABC 6.0 6.0 6.0
&END CELL
&COORD
He 3.0 3.0 3.0
&END COORD
&KIND He
BASIS_SET DZVP-GTH-PADE
POTENTIAL GTH-PADE-q2
&END KIND
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PROJECT He2_none
RUN_TYPE ENERGY
PRINT_LEVEL MEDIUM
&END GLOBAL

48
tests/QS/regtest-ot/He_a_xy.inp Normal file
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@ -0,0 +1,48 @@
&FORCE_EVAL
METHOD Quickstep
&DFT
BASIS_SET_FILE_NAME ../../../data/BASIS_SET
POTENTIAL_FILE_NAME ../../../data/POTENTIAL
&MGRID
CUTOFF 100
&END MGRID
&QS
EPS_DEFAULT 1.0E-12
MAP_CONSISTENT
EXTRAPOLATION PS
EXTRAPOLATION_ORDER 3
&END QS
&POISSON
PERIODIC XY
POISSON_SOLVER ANALYTIC
&END
&SCF
EPS_SCF 1.0E-6
SCF_GUESS ATOMIC
MAX_SCF 20
&OT
&END OT
&END SCF
&XC
&XC_FUNCTIONAL Pade
&END XC_FUNCTIONAL
&END XC
&END DFT
&SUBSYS
&CELL
ABC 6.0 6.0 6.0
&END CELL
&COORD
He 3.0 3.0 3.0
&END COORD
&KIND He
BASIS_SET DZVP-GTH-PADE
POTENTIAL GTH-PADE-q2
&END KIND
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PROJECT He2_none
RUN_TYPE ENERGY
PRINT_LEVEL MEDIUM
&END GLOBAL

48
tests/QS/regtest-ot/He_a_xyz.inp Normal file
View file

@ -0,0 +1,48 @@
&FORCE_EVAL
METHOD Quickstep
&DFT
BASIS_SET_FILE_NAME ../../../data/BASIS_SET
POTENTIAL_FILE_NAME ../../../data/POTENTIAL
&MGRID
CUTOFF 100
&END MGRID
&QS
EPS_DEFAULT 1.0E-12
MAP_CONSISTENT
EXTRAPOLATION PS
EXTRAPOLATION_ORDER 3
&END QS
&POISSON
PERIODIC XYZ
POISSON_SOLVER ANALYTIC
&END
&SCF
EPS_SCF 1.0E-6
SCF_GUESS ATOMIC
MAX_SCF 20
&OT
&END OT
&END SCF
&XC
&XC_FUNCTIONAL Pade
&END XC_FUNCTIONAL
&END XC
&END DFT
&SUBSYS
&CELL
ABC 6.0 6.0 6.0
&END CELL
&COORD
He 3.0 3.0 3.0
&END COORD
&KIND He
BASIS_SET DZVP-GTH-PADE
POTENTIAL GTH-PADE-q2
&END KIND
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PROJECT He2_none
RUN_TYPE ENERGY
PRINT_LEVEL MEDIUM
&END GLOBAL

48
tests/QS/regtest-ot/He_a_xz.inp Normal file
View file

@ -0,0 +1,48 @@
&FORCE_EVAL
METHOD Quickstep
&DFT
BASIS_SET_FILE_NAME ../../../data/BASIS_SET
POTENTIAL_FILE_NAME ../../../data/POTENTIAL
&MGRID
CUTOFF 100
&END MGRID
&QS
EPS_DEFAULT 1.0E-12
MAP_CONSISTENT
EXTRAPOLATION PS
EXTRAPOLATION_ORDER 3
&END QS
&POISSON
PERIODIC XZ
POISSON_SOLVER ANALYTIC
&END
&SCF
EPS_SCF 1.0E-6
SCF_GUESS ATOMIC
MAX_SCF 20
&OT
&END OT
&END SCF
&XC
&XC_FUNCTIONAL Pade
&END XC_FUNCTIONAL
&END XC
&END DFT
&SUBSYS
&CELL
ABC 6.0 6.0 6.0
&END CELL
&COORD
He 3.0 3.0 3.0
&END COORD
&KIND He
BASIS_SET DZVP-GTH-PADE
POTENTIAL GTH-PADE-q2
&END KIND
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PROJECT He2_none
RUN_TYPE ENERGY
PRINT_LEVEL MEDIUM
&END GLOBAL

48
tests/QS/regtest-ot/He_a_y.inp Normal file
View file

@ -0,0 +1,48 @@
&FORCE_EVAL
METHOD Quickstep
&DFT
BASIS_SET_FILE_NAME ../../../data/BASIS_SET
POTENTIAL_FILE_NAME ../../../data/POTENTIAL
&MGRID
CUTOFF 100
&END MGRID
&QS
EPS_DEFAULT 1.0E-12
MAP_CONSISTENT
EXTRAPOLATION PS
EXTRAPOLATION_ORDER 3
&END QS
&POISSON
PERIODIC Y
POISSON_SOLVER ANALYTIC
&END
&SCF
EPS_SCF 1.0E-6
SCF_GUESS ATOMIC
MAX_SCF 20
&OT
&END OT
&END SCF
&XC
&XC_FUNCTIONAL Pade
&END XC_FUNCTIONAL
&END XC
&END DFT
&SUBSYS
&CELL
ABC 6.0 6.0 6.0
&END CELL
&COORD
He 3.0 3.0 3.0
&END COORD
&KIND He
BASIS_SET DZVP-GTH-PADE
POTENTIAL GTH-PADE-q2
&END KIND
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PROJECT He2_none
RUN_TYPE ENERGY
PRINT_LEVEL MEDIUM
&END GLOBAL

48
tests/QS/regtest-ot/He_a_yz.inp Normal file
View file

@ -0,0 +1,48 @@
&FORCE_EVAL
METHOD Quickstep
&DFT
BASIS_SET_FILE_NAME ../../../data/BASIS_SET
POTENTIAL_FILE_NAME ../../../data/POTENTIAL
&MGRID
CUTOFF 100
&END MGRID
&QS
EPS_DEFAULT 1.0E-12
MAP_CONSISTENT
EXTRAPOLATION PS
EXTRAPOLATION_ORDER 3
&END QS
&POISSON
PERIODIC YZ
POISSON_SOLVER ANALYTIC
&END
&SCF
EPS_SCF 1.0E-6
SCF_GUESS ATOMIC
MAX_SCF 20
&OT
&END OT
&END SCF
&XC
&XC_FUNCTIONAL Pade
&END XC_FUNCTIONAL
&END XC
&END DFT
&SUBSYS
&CELL
ABC 6.0 6.0 6.0
&END CELL
&COORD
He 3.0 3.0 3.0
&END COORD
&KIND He
BASIS_SET DZVP-GTH-PADE
POTENTIAL GTH-PADE-q2
&END KIND
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PROJECT He2_none
RUN_TYPE ENERGY
PRINT_LEVEL MEDIUM
&END GLOBAL

48
tests/QS/regtest-ot/He_a_z.inp Normal file
View file

@ -0,0 +1,48 @@
&FORCE_EVAL
METHOD Quickstep
&DFT
BASIS_SET_FILE_NAME ../../../data/BASIS_SET
POTENTIAL_FILE_NAME ../../../data/POTENTIAL
&MGRID
CUTOFF 100
&END MGRID
&QS
EPS_DEFAULT 1.0E-12
MAP_CONSISTENT
EXTRAPOLATION PS
EXTRAPOLATION_ORDER 3
&END QS
&POISSON
PERIODIC Z
POISSON_SOLVER ANALYTIC
&END
&SCF
EPS_SCF 1.0E-6
SCF_GUESS ATOMIC
MAX_SCF 20
&OT
&END OT
&END SCF
&XC
&XC_FUNCTIONAL Pade
&END XC_FUNCTIONAL
&END XC
&END DFT
&SUBSYS
&CELL
ABC 6.0 6.0 6.0
&END CELL
&COORD
He 3.0 3.0 3.0
&END COORD
&KIND He
BASIS_SET DZVP-GTH-PADE
POTENTIAL GTH-PADE-q2
&END KIND
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PROJECT He2_none
RUN_TYPE ENERGY
PRINT_LEVEL MEDIUM
&END GLOBAL

8
tests/QS/regtest-ot/TEST_FILES
View file

@ -35,3 +35,11 @@ H2-diffBECKE-ET_coupling.inp 1 1e-13
sic_energy.inp 1
# elf
C2H4-elf.inp 1
# analytic poisson solver
He_a_xyz.inp 1
He_a_xz.inp 1
He_a_yz.inp 1
He_a_xy.inp 1
He_a_x.inp 1
He_a_y.inp 1
He_a_z.inp 1