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quantum-espresso/Modules/lj_forcefield.f90

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!
! Copyright (C) 2015-2016 Satomichi Nishihara
!
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
! or http://www.gnu.org/copyleft/gpl.txt .
!
!--------------------------------------------------------------------------
SUBROUTINE lj_uff(atmn, eps, sig, ierr)
!--------------------------------------------------------------------------
!
! ... get Lennard-Jones parameters of UFF.
! ... (A.K.Rappe et al., J. Am. Chem. Soc. 1992, 144, 10024-10035)
!
! ... Variables:
! ... atmn: atomic number
! ... eps: L.J. parameter epsilon (kcal/mol)
! ... sig: L.J. parameter sigma (angstrom)
!
USE err_rism, ONLY : IERR_RISM_NULL, IERR_RISM_LJ_UNSUPPORTED
USE kinds, ONLY : DP
!
IMPLICIT NONE
!
INTEGER, INTENT(IN) :: atmn
REAL(DP), INTENT(OUT) :: eps
REAL(DP), INTENT(OUT) :: sig
INTEGER, INTENT(OUT) :: ierr
!
INTEGER, PARAMETER :: MAX_ATMN = 103
REAL(DP) :: eps_uff(MAX_ATMN)
REAL(DP) :: r0_uff( MAX_ATMN)
!
DATA eps_uff / &
& 0.044_DP, 0.056_DP, 0.025_DP, 0.085_DP, 0.180_DP, 0.105_DP, 0.069_DP, 0.060_DP, &
& 0.050_DP, 0.042_DP, 0.030_DP, 0.111_DP, 0.505_DP, 0.402_DP, 0.305_DP, 0.274_DP, &
& 0.227_DP, 0.185_DP, 0.035_DP, 0.238_DP, 0.019_DP, 0.017_DP, 0.016_DP, 0.015_DP, &
& 0.013_DP, 0.013_DP, 0.014_DP, 0.015_DP, 0.005_DP, 0.124_DP, 0.415_DP, 0.379_DP, &
& 0.309_DP, 0.291_DP, 0.251_DP, 0.220_DP, 0.040_DP, 0.235_DP, 0.072_DP, 0.069_DP, &
& 0.059_DP, 0.056_DP, 0.048_DP, 0.056_DP, 0.053_DP, 0.048_DP, 0.036_DP, 0.228_DP, &
& 0.599_DP, 0.567_DP, 0.449_DP, 0.398_DP, 0.339_DP, 0.332_DP, 0.045_DP, 0.364_DP, &
& 0.017_DP, 0.013_DP, 0.010_DP, 0.010_DP, 0.009_DP, 0.008_DP, 0.008_DP, 0.009_DP, &
& 0.007_DP, 0.007_DP, 0.007_DP, 0.007_DP, 0.006_DP, 0.228_DP, 0.041_DP, 0.072_DP, &
& 0.081_DP, 0.067_DP, 0.066_DP, 0.037_DP, 0.073_DP, 0.080_DP, 0.039_DP, 0.385_DP, &
& 0.680_DP, 0.663_DP, 0.518_DP, 0.325_DP, 0.284_DP, 0.248_DP, 0.050_DP, 0.404_DP, &
& 0.033_DP, 0.026_DP, 0.022_DP, 0.022_DP, 0.019_DP, 0.016_DP, 0.014_DP, 0.013_DP, &
& 0.013_DP, 0.013_DP, 0.012_DP, 0.012_DP, 0.011_DP, 0.011_DP, 0.011_DP /
!
DATA r0_uff / &
& 2.886_DP, 2.362_DP, 2.451_DP, 2.745_DP, 4.083_DP, 3.851_DP, 3.660_DP, 3.500_DP, &
& 3.364_DP, 3.243_DP, 2.983_DP, 3.021_DP, 4.499_DP, 4.295_DP, 4.147_DP, 4.035_DP, &
& 3.947_DP, 3.868_DP, 3.812_DP, 3.399_DP, 3.295_DP, 3.175_DP, 3.144_DP, 3.023_DP, &
& 2.961_DP, 2.912_DP, 2.872_DP, 2.834_DP, 3.495_DP, 2.763_DP, 4.383_DP, 4.280_DP, &
& 4.230_DP, 4.205_DP, 4.189_DP, 4.141_DP, 4.114_DP, 3.641_DP, 3.345_DP, 3.124_DP, &
& 3.165_DP, 3.052_DP, 2.998_DP, 2.963_DP, 2.929_DP, 2.899_DP, 3.148_DP, 2.848_DP, &
& 4.463_DP, 4.392_DP, 4.420_DP, 4.470_DP, 4.500_DP, 4.404_DP, 4.517_DP, 3.703_DP, &
& 3.522_DP, 3.556_DP, 3.606_DP, 3.575_DP, 3.547_DP, 3.520_DP, 3.493_DP, 3.368_DP, &
& 3.451_DP, 3.428_DP, 3.409_DP, 3.391_DP, 3.374_DP, 3.355_DP, 3.640_DP, 3.141_DP, &
& 3.170_DP, 3.069_DP, 2.954_DP, 3.120_DP, 2.840_DP, 2.754_DP, 3.293_DP, 2.705_DP, &
& 4.347_DP, 4.297_DP, 4.370_DP, 4.709_DP, 4.750_DP, 4.765_DP, 4.900_DP, 3.677_DP, &
& 3.478_DP, 3.396_DP, 3.424_DP, 3.395_DP, 3.424_DP, 3.424_DP, 3.381_DP, 3.326_DP, &
& 3.339_DP, 3.313_DP, 3.299_DP, 3.286_DP, 3.274_DP, 3.248_DP, 3.236_DP /
!
IF (1 <= atmn .AND. atmn <= MAX_ATMN) THEN
eps = eps_uff(atmn)
sig = r0_uff(atmn) / (2.0_DP ** (1.0_DP / 6.0_DP))
ierr = IERR_RISM_NULL
!
ELSE
eps = 0.0_DP
sig = 0.0_DP
ierr = IERR_RISM_LJ_UNSUPPORTED
!
END IF
!
END SUBROUTINE lj_uff
!
!--------------------------------------------------------------------------
SUBROUTINE lj_clayff(atmn, crdn, eps, sig, label, ierr)
!--------------------------------------------------------------------------
!
! ... get Lennard-Jones parameters of ClayFF.
! ... (R.T.Cygan et al., J. Phys. Chem. B 2004, 108, 1255-1266)
!
! ... Variables:
! ... atmn: atomic number
! ... crdn: coordination number
! ... eps: L.J. parameter epsilon (kcal/mol)
! ... sig: L.J. parameter sigma (angstrom)
! ... label: optional name of element
!
USE err_rism, ONLY : IERR_RISM_NULL, IERR_RISM_LJ_UNSUPPORTED
USE kinds, ONLY : DP
!
IMPLICIT NONE
!
INTEGER, INTENT(IN) :: atmn
INTEGER, INTENT(IN) :: crdn
REAL(DP), INTENT(OUT) :: eps
REAL(DP), INTENT(OUT) :: sig
CHARACTER(LEN=5), INTENT(OUT) :: label
INTEGER, INTENT(OUT) :: ierr
!
REAL(DP) :: r0
!
eps = 0.0_DP
r0 = 0.0_DP
label = ''
ierr = IERR_RISM_LJ_UNSUPPORTED
!
SELECT CASE(atmn)
CASE( 1) ! H
eps = 0.0460_DP
r0 = 1.1225_DP
ierr = IERR_RISM_NULL
!
CASE( 8) ! O
eps = 0.1554_DP
r0 = 3.5532_DP
ierr = IERR_RISM_NULL
!
CASE(14) ! Si
IF (3 <= crdn .AND. crdn <= 4) THEN ! tetrahedral
eps = 1.8405E-6_DP
r0 = 3.7064_DP
label = ' [Td]'
ierr = IERR_RISM_NULL
END IF
!
CASE(13) ! Al
IF (3 <= crdn .AND. crdn <= 4) THEN ! tetrahedral
eps = 1.8405E-6_DP
r0 = 4.7943_DP
label = ' [Td]'
ierr = IERR_RISM_NULL
!
ELSE IF (5 <= crdn .AND. crdn <= 6) THEN ! octahedral
eps = 1.3298E-6_DP
r0 = 4.7943_DP
label = ' [Oh]'
ierr = IERR_RISM_NULL
!
END IF
!
CASE(12) ! Mg
IF (5 <= crdn .AND. crdn <= 6) THEN ! octahedral
eps = 9.0298E-7_DP
r0 = 5.9090_DP
label = ' [Oh]'
ierr = IERR_RISM_NULL
END IF
!
CASE(20) ! Ca
IF (5 <= crdn .AND. crdn <= 6) THEN ! octahedral
eps = 5.0298E-6_DP
r0 = 6.2484_DP
label = ' [Oh]'
ierr = IERR_RISM_NULL
END IF
!
CASE(26) ! Fe
IF (5 <= crdn .AND. crdn <= 6) THEN ! octahedral
eps = 9.0298E-6_DP
r0 = 5.5070_DP
label = ' [Oh]'
ierr = IERR_RISM_NULL
END IF
!
CASE( 3) ! Li
IF (5 <= crdn .AND. crdn <= 6) THEN ! octahedral
eps = 9.0298E-6_DP
r0 = 4.7257_DP
label = ' [Oh]'
ierr = IERR_RISM_NULL
END IF
!
END SELECT
!
sig = r0 / (2.0_DP ** (1.0_DP / 6.0_DP))
!
END SUBROUTINE lj_clayff
!
!--------------------------------------------------------------------------
SUBROUTINE lj_oplsaa(atmn, eps, sig, ierr)
!--------------------------------------------------------------------------
!
! ... get Lennard-Jones parameters of OPLS-AA.
! ... (generic parameters for QM/MM)
!
! ... Variables:
! ... atmn: atomic number
! ... eps: L.J. parameter epsilon (kcal/mol)
! ... sig: L.J. parameter sigma (angstrom)
!
USE err_rism, ONLY : IERR_RISM_NULL, IERR_RISM_LJ_UNSUPPORTED
USE kinds, ONLY : DP
!
IMPLICIT NONE
!
INTEGER, INTENT(IN) :: atmn
REAL(DP), INTENT(OUT) :: eps
REAL(DP), INTENT(OUT) :: sig
INTEGER, INTENT(OUT) :: ierr
!
eps = 0.0_DP
sig = 0.0_DP
ierr = IERR_RISM_LJ_UNSUPPORTED
!
SELECT CASE(atmn)
CASE( 1) ! H
eps = 0.030_DP
sig = 2.460_DP
ierr = IERR_RISM_NULL
!
CASE( 2) ! He
eps = 0.020_DP
sig = 2.556_DP
ierr = IERR_RISM_NULL
!
CASE( 3) ! Li
eps = 0.018_DP
sig = 2.126_DP
ierr = IERR_RISM_NULL
!
CASE( 4) ! Be
eps = 0.050_DP
sig = 3.250_DP
ierr = IERR_RISM_NULL
!
CASE( 5) ! B
eps = 0.050_DP
sig = 3.600_DP
ierr = IERR_RISM_NULL
!
CASE( 6) ! C
eps = 0.070_DP
sig = 3.550_DP
ierr = IERR_RISM_NULL
!
CASE( 7) ! N
eps = 0.170_DP
sig = 3.250_DP
ierr = IERR_RISM_NULL
!
CASE( 8) ! O
eps = 0.170_DP
sig = 3.000_DP
ierr = IERR_RISM_NULL
!
CASE( 9) ! F
eps = 0.060_DP
sig = 2.900_DP
ierr = IERR_RISM_NULL
!
CASE(10) ! Ne
eps = 0.069_DP
sig = 2.780_DP
ierr = IERR_RISM_NULL
!
CASE(11) ! Na
eps = 0.003_DP
sig = 3.330_DP
ierr = IERR_RISM_NULL
!
CASE(12) ! Mg
eps = 0.050_DP
sig = 3.400_DP
ierr = IERR_RISM_NULL
!
CASE(13) ! Al
eps = 0.100_DP
sig = 4.050_DP
ierr = IERR_RISM_NULL
!
CASE(14) ! Si
eps = 0.100_DP
sig = 4.000_DP
ierr = IERR_RISM_NULL
!
CASE(15) ! P
eps = 0.200_DP
sig = 3.740_DP
ierr = IERR_RISM_NULL
!
CASE(16) ! S
eps = 0.250_DP
sig = 3.550_DP
ierr = IERR_RISM_NULL
!
CASE(17) ! Cl
eps = 0.300_DP
sig = 3.400_DP
ierr = IERR_RISM_NULL
!
CASE(18) ! Ar
eps = 0.234_DP
sig = 3.401_DP
ierr = IERR_RISM_NULL
!
CASE(35) ! Br
eps = 0.470_DP
sig = 3.470_DP
ierr = IERR_RISM_NULL
!
CASE(53) ! I
eps = 0.580_DP
sig = 3.550_DP
ierr = IERR_RISM_NULL
!
END SELECT
!
END SUBROUTINE lj_oplsaa
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