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global_c.f90
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global_c.f90
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!
! rhOver - a FORTRAN program to determine magnetic anisotropy and related
! properties for dysprosium(III) single-ion magnets by semi-empirical approaches
! Copyright (C) 2014-2019 Michael Böhme <boehme.mic@gmail.com>
!
! Permission is hereby granted, free of charge, to any person obtaining a copy
! of this software and associated documentation files (the "Software"), to deal
! in the Software without restriction, including without limitation the rights
! to use, copy, modify, merge, publish, distribute, sublicense, and/or sell
! copies of the Software, and to permit persons to whom the Software is
! furnished to do so, subject to the following conditions:
!
! The above copyright notice and this permission notice shall be included in all
! copies or substantial portions of the Software.
!
! THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
! IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
! FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE
! AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER
! LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,
! OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE
! SOFTWARE.
!
module global_c
! constants
double precision, parameter :: au2pm = 5.2917721E-01
double precision, parameter :: au2kJpmol = 2625.49953026d0
double precision, parameter :: au2rcm = 219474.63633664d0
double precision, parameter :: au2K = 315774.62979379d0
double precision, parameter :: Pi = 3.1415926535897932d0
double precision, parameter :: TwoPi = 2d0 * Pi
double precision, parameter :: FourPi = 4d0 * Pi
double precision, parameter :: SqrtPi = 1.7724538509055160
integer, parameter :: sMaxBuffer = 256
integer, parameter :: iMaxAtoms = 256
integer, parameter :: iMaxCGTOs = 10000
integer, parameter :: iMaxMOs = 10000
double precision :: TotalNuclearCharge, LigTotalCharge, TotalElCharge
character (len=sMaxBuffer) :: XFilenameMin, DEPPFile
character (len=sMaxBuffer) :: OLFile
character (len=sMaxBuffer) :: MOFile
character (len=sMaxBuffer) :: JobTitle, SHostname, SWorkDir
character (len=sMaxBuffer) :: GPFile
double precision :: SphereRad = 1d0 / au2pm
double precision :: DistMin = -0.01d0
double precision :: QdivRThres = 0.0d0
! optimal parameters for Freeman/Watson
! double precision :: Ln4fCutOff_I = 0.03d0
! double precision :: Ln4fCutOff_O = 3.50d0
! optimal parameters for ANO-RCC
double precision :: Ln4fCutOff_I = 0.02d0
double precision :: Ln4fCutOff_O = 4.00d0
! double precision :: Ln4fCutOff_O = 8.00d0
double precision :: LFTCutOff_I = 0.00d0
double precision :: LFTCutOff_O = 3.50d0
! double precision :: LFTCutOff_O = 8.00d0
double precision, parameter :: Ahlrichs_Alpha = 0.6d0
integer :: nGrid
! mJ state:
! 1 = +/- 15/2,
! 2 = +/- 13/2,
! 3 = +/- 11/2,
! 4 = +/- 9/2,
! 5 = +/- 7/2,
! 6 = +/- 5/2,
! 7 = +/- 3/2,
! 8 = +/- 1/2
integer :: mJ = 1
! radial wave function:
! 1 = ANO-RCC 4f basis set for Dy(0) (as used in the original JCC article),
! 2 = Freeman-Watson 1962 for Dy(III)
! 3 = CASSCF/DKH2/ANO-RCC-based Dy(III) (M. Böhme 2019, unpublished)
integer :: iRadWF = 1
! file units
integer, parameter :: uEner = 12
integer, parameter :: uInp = 13
integer, parameter :: uXYZ = 14
integer, parameter :: uMolF = 15
integer, parameter :: uPotF = 16
integer :: NRad, NLigSpher, NLigGP, NGP
integer :: NLigRadShells
! global program options
logical :: OVerbose, OGenPotE, OMagVec, OGenXYZ, OAngstrom, OMax, OTraj, OPruning, ORandRot, ONoDEPPFile
logical :: OOldRInts, OPrintBasis, OPrintMulliken, OCFOnly, OIESMode, ODelete4f, OExpert
logical :: OSkipMom, OLDAX, OMixedMode, ODeleteAll
logical :: OPCM, OSternheimer
logical :: OExportGPs
logical :: OUHF
logical :: OTurbomole, OFNoTurbomole
! LAPACK
logical :: LAPACKInit = .FALSE.
integer :: NArraySize, LWORKSize, RWORKSize, NArraySizeLDA, lapackstatus
complex*16, dimension(16, 16) :: LFMatrix
complex*16, dimension(:), allocatable :: LWorkArr
double precision, dimension(:), allocatable :: RWorkArr
double precision, dimension(16) :: EigenValues
character :: LAPACKJobType, LAPACKMatrixType
! Ligand-field theory
logical :: CFInit = .FALSE.
double precision, dimension(0:6) :: StevMultFac, OldRadInts, SternheimerShieldings
double complex, dimension(-2:2,1:16, 1:16) :: StevOp2Mat, HermOp2O, HermOp2W, TensorOp2Mat
double complex, dimension(-4:4,1:16, 1:16) :: StevOp4Mat, HermOp4O, HermOp4W, TensorOp4Mat
double complex, dimension(-6:6,1:16, 1:16) :: StevOp6Mat, HermOp6O, HermOp6W, TensorOp6Mat
double precision, dimension(6, 0:6) :: StevPLM, StevLam
double precision, dimension(0:15, 16) :: WFDecomp
double precision, dimension(0:6,-6:6) :: ARkq, BRkq
double complex, dimension(0:6,-6:6) :: BWkq
integer :: MaxKRank
double precision, dimension(0:6) :: LFPScalingFactors
! mJ coefficients
double precision, dimension(8,4) :: coeff
! basis set
integer :: NPGTO = 0
integer :: NumPGTO, NumCGTO, NumDelPGTO
integer :: NCustomCharges = 0
! origin of Dy(III)
double precision :: EDyX, EDyY, EDyZ
integer :: CAtomID = 0
double precision :: Energy_SUM
double precision :: TotDensMO, TotDensDS, TotNormWF
double precision :: LinScanX1, LinScanY1, LinScanX2, LinScanY2, LinScanDX, LinScanDY
integer :: LinScanS
double precision :: NumberOf4fElectrons = 9d0
! Stevens-factors A_2, A_4, A_6 for Dy(III)
! J. Sievers, Z. Phys. B., 1982 (45), 289--296
double precision, dimension(8,3) :: StevensFactors_Dy = reshape( &
(/ &
(/ -0.33333333333E0, -0.200000000000E0, -0.08571428571E0 /), & ! 15/2
(/ 0.00952380952E0, 0.085714285710E0, 0.14285714286E0 /), & ! 13/2
(/ 0.18095238095E0, 0.200000000000E0, -0.12121212121E0 /), & ! 11/2
(/ 0.04040404040E0, 0.098124098120E0, 0.08924408924E0 /), & ! 9/2
(/ 0.04484404484E0, -0.010212010210E0, -0.05727605728E0 /), & ! 7/2
(/ -0.08391608392E0, 0.058275058280E0, -0.10489510490E0 /), & ! 5/2
(/ -0.03496503497E0, 0.052895822130E0, 0.07799892415E0 /), & ! 3/2
(/ 0.04034427111E0, -0.02241348395E0, -0.067240451856E0 /) & ! 1/2
/), shape(StevensFactors_Dy), order=(/2, 1/) )
#ifdef _OPENMP
integer :: omp_threads, omp_man_threads
#endif
end module global_c