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atom_output.F
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!--------------------------------------------------------------------------------------------------!
! CP2K: A general program to perform molecular dynamics simulations !
! Copyright (C) 2000 - 2018 CP2K developers group !
!--------------------------------------------------------------------------------------------------!
! **************************************************************************************************
!> \brief routines that build the integrals of the Vxc potential calculated
!> for the atomic code
! **************************************************************************************************
MODULE atom_output
USE atom_types, ONLY: &
atom_basis_type, atom_gthpot_type, atom_potential_type, atom_state, atom_type, cgto_basis, &
ecp_pseudo, gth_pseudo, gto_basis, lmat, no_pseudo, num_basis, sgp_pseudo, sto_basis, &
upf_pseudo
USE atom_utils, ONLY: get_maxl_occ,&
get_maxn_occ,&
get_rho0
USE cp_files, ONLY: close_file,&
open_file
USE input_constants, ONLY: &
barrier_conf, do_dkh0_atom, do_dkh1_atom, do_dkh2_atom, do_dkh3_atom, do_nonrel_atom, &
do_rhf_atom, do_rks_atom, do_rohf_atom, do_sczoramp_atom, do_uhf_atom, do_uks_atom, &
do_zoramp_atom, poly_conf, xc_none
USE input_cp2k_check, ONLY: xc_functionals_expand
USE input_section_types, ONLY: section_vals_duplicate,&
section_vals_get,&
section_vals_get_subs_vals,&
section_vals_get_subs_vals2,&
section_vals_release,&
section_vals_type,&
section_vals_val_get
USE kinds, ONLY: default_string_length,&
dp
USE mathconstants, ONLY: pi
USE periodic_table, ONLY: ptable
USE physcon, ONLY: evolt
USE xc_derivatives, ONLY: xc_functional_get_info
USE xc_libxc, ONLY: libxc_version_info
#include "./base/base_uses.f90"
IMPLICIT NONE
PRIVATE
CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'atom_output'
PUBLIC :: atom_print_state, atom_print_energies, atom_print_iteration, &
atom_print_basis, atom_print_method, atom_print_info, atom_print_potential, &
atom_print_basis_file, atom_write_pseudo_param, atom_print_orbitals, &
atom_print_zmp_iteration
! **************************************************************************************************
CONTAINS
! **************************************************************************************************
!> \brief ...
!> \param zval ...
!> \param info ...
!> \param iw ...
! **************************************************************************************************
SUBROUTINE atom_print_info(zval, info, iw)
INTEGER, INTENT(IN) :: zval
CHARACTER(len=*), INTENT(IN) :: info
INTEGER, INTENT(IN) :: iw
CHARACTER(len=*), PARAMETER :: routineN = 'atom_print_info', &
routineP = moduleN//':'//routineN
WRITE (iw, '(/," ",A,T40,A," [",A,"]",T62,"Atomic number:",T78,I3,/)') &
ADJUSTL(TRIM(info)), TRIM(ptable(zval)%name), TRIM(ptable(zval)%symbol), zval
END SUBROUTINE atom_print_info
! **************************************************************************************************
!> \brief ...
!> \param state ...
!> \param iw ...
! **************************************************************************************************
SUBROUTINE atom_print_state(state, iw)
TYPE(atom_state) :: state
INTEGER, INTENT(IN) :: iw
CHARACTER(len=*), PARAMETER :: routineN = 'atom_print_state', &
routineP = moduleN//':'//routineN
CHARACTER(LEN=1), DIMENSION(0:7), PARAMETER :: &
label = (/"S", "P", "D", "F", "G", "H", "I", "K"/)
INTEGER :: j, l, mc, mlc, mlo, mm(0:lmat), mo
CPASSERT(lmat <= 7)
WRITE (iw, '(/,T2,A)') "Electronic structure"
WRITE (iw, '(T5,A,T71,F10.2)') "Total number of core electrons", SUM(state%core)
WRITE (iw, '(T5,A,T71,F10.2)') "Total number of valence electrons", SUM(state%occ)
WRITE (iw, '(T5,A,T71,F10.2)') "Total number of electrons", SUM(state%occ+state%core)
SELECT CASE (state%multiplicity)
CASE (-1)
WRITE (iw, '(T5,A,T68,A)') "Multiplicity", "not specified"
CASE (-2)
WRITE (iw, '(T5,A,T72,A)') "Multiplicity", "high spin"
CASE (-3)
WRITE (iw, '(T5,A,T73,A)') "Multiplicity", "low spin"
CASE (1)
WRITE (iw, '(T5,A,T74,A)') "Multiplicity", "singlet"
CASE (2)
WRITE (iw, '(T5,A,T74,A)') "Multiplicity", "doublet"
CASE (3)
WRITE (iw, '(T5,A,T74,A)') "Multiplicity", "triplet"
CASE (4)
WRITE (iw, '(T5,A,T74,A)') "Multiplicity", "quartet"
CASE (5)
WRITE (iw, '(T5,A,T74,A)') "Multiplicity", "quintet"
CASE (6)
WRITE (iw, '(T5,A,T75,A)') "Multiplicity", "sextet"
CASE (7)
WRITE (iw, '(T5,A,T75,A)') "Multiplicity", "septet"
CASE DEFAULT
END SELECT
mlo = get_maxl_occ(state%occ)
mlc = get_maxl_occ(state%core)
mm = get_maxn_occ(state%core)
IF (state%multiplicity == -1) THEN
DO l = 0, MAX(mlo, mlc)
mo = state%maxn_occ(l)
IF (SUM(state%core(l, :)) == 0) THEN
WRITE (iw, '(A5,T10,10F6.2)') label(l), (state%occ(l, j), j=1, mo)
ELSE
mc = mm(l)
CPASSERT(SUM(state%occ(l, 1:mc)) == 0)
WRITE (iw, ADVANCE="no", FMT='(A5,T9,A1,10F6.2)') label(l), "[", (state%core(l, j), j=1, mc)
WRITE (iw, FMT='(A1,F5.2,10F6.2)') "]", (state%occ(l, j), j=mc+1, mc+mo)
END IF
END DO
ELSE
WRITE (iw, '(T5,A)') "Alpha Electrons"
DO l = 0, MAX(mlo, mlc)
mo = state%maxn_occ(l)
IF (SUM(state%core(l, :)) == 0) THEN
WRITE (iw, '(A5,T10,10F6.2)') label(l), (state%occa(l, j), j=1, mo)
ELSE
mc = mm(l)
WRITE (iw, ADVANCE="no", FMT='(A5,T9,A1,10F6.2)') label(l), "[", (0.5_dp*state%core(l, j), j=1, mc)
WRITE (iw, FMT='(A1,F5.2,10F6.2)') "]", (state%occa(l, j), j=1, mo)
END IF
END DO
WRITE (iw, '(T5,A)') "Beta Electrons"
DO l = 0, MAX(mlo, mlc)
mo = state%maxn_occ(l)
IF (SUM(state%core(l, :)) == 0) THEN
WRITE (iw, '(A5,T10,10F6.2)') label(l), (state%occb(l, j), j=1, mo)
ELSE
mc = mm(l)
WRITE (iw, ADVANCE="no", FMT='(A5,T9,A1,10F6.2)') label(l), "[", (0.5_dp*state%core(l, j), j=1, mc)
WRITE (iw, FMT='(A1,F5.2,10F6.2)') "]", (state%occb(l, j), j=1, mo)
END IF
END DO
END IF
WRITE (iw, *)
END SUBROUTINE atom_print_state
! **************************************************************************************************
!> \brief ...
!> \param atom ...
!> \param iw ...
! **************************************************************************************************
SUBROUTINE atom_print_energies(atom, iw)
TYPE(atom_type) :: atom
INTEGER, INTENT(IN) :: iw
CHARACTER(len=*), PARAMETER :: routineN = 'atom_print_energies', &
routineP = moduleN//':'//routineN
INTEGER :: i, l, n
REAL(KIND=dp) :: drho
WRITE (iw, '(/,A,T36,A,T61,F20.12)') " Energy components [Hartree]", &
" Total Energy ::", atom%energy%etot
WRITE (iw, '(T36,A,T61,F20.12)') " Band Energy ::", atom%energy%eband
WRITE (iw, '(T36,A,T61,F20.12)') " Kinetic Energy ::", atom%energy%ekin
WRITE (iw, '(T36,A,T61,F20.12)') "Potential Energy ::", atom%energy%epot
IF (atom%energy%ekin /= 0.0_dp) THEN
WRITE (iw, '(T36,A,T61,F20.12)') " Virial (-V/T) ::", -atom%energy%epot/atom%energy%ekin
END IF
WRITE (iw, '(T36,A,T61,F20.12)') " Core Energy ::", atom%energy%ecore
IF (atom%energy%exc /= 0._dp) &
WRITE (iw, '(T36,A,T61,F20.12)') " XC Energy ::", atom%energy%exc
WRITE (iw, '(T36,A,T61,F20.12)') " Coulomb Energy ::", atom%energy%ecoulomb
IF (atom%energy%eexchange /= 0._dp) &
WRITE (iw, '(T34,A,T61,F20.12)') "HF Exchange Energy ::", atom%energy%eexchange
IF (atom%potential%ppot_type /= NO_PSEUDO) THEN
WRITE (iw, '(T20,A,T61,F20.12)') " Total Pseudopotential Energy ::", atom%energy%epseudo
WRITE (iw, '(T20,A,T61,F20.12)') " Local Pseudopotential Energy ::", atom%energy%eploc
IF (atom%energy%elsd /= 0._dp) &
WRITE (iw, '(T20,A,T61,F20.12)') " Local Spin-potential Energy ::", atom%energy%elsd
WRITE (iw, '(T20,A,T61,F20.12)') " Nonlocal Pseudopotential Energy ::", atom%energy%epnl
END IF
IF (atom%potential%confinement) THEN
WRITE (iw, '(T36,A,T61,F20.12)') " Confinement ::", atom%energy%econfinement
END IF
IF (atom%state%multiplicity == -1) THEN
WRITE (iw, '(/,A,T20,A,T30,A,T36,A,T49,A,T71,A,/)') " Orbital energies", &
"State", "L", "Occupation", "Energy[a.u.]", "Energy[eV]"
DO l = 0, atom%state%maxl_calc
n = atom%state%maxn_calc(l)
DO i = 1, n
WRITE (iw, '(T23,I2,T30,I1,T36,F10.3,T46,F15.6,T66,F15.6)') &
i, l, atom%state%occupation(l, i), atom%orbitals%ener(i, l), atom%orbitals%ener(i, l)*evolt
END DO
IF (n > 0) WRITE (iw, *)
END DO
ELSE
WRITE (iw, '(/,A,T20,A,T30,A,T36,A,T42,A,T55,A,T71,A,/)') " Orbital energies", &
"State", "Spin", "L", "Occupation", "Energy[a.u.]", "Energy[eV]"
DO l = 0, atom%state%maxl_calc
n = atom%state%maxn_calc(l)
DO i = 1, n
WRITE (iw, '(T23,I2,T29,A,T36,I1,T42,F10.3,T52,F15.6,T68,F13.6)') &
i, "alpha", l, atom%state%occa(l, i), atom%orbitals%enera(i, l), atom%orbitals%enera(i, l)*evolt
END DO
DO i = 1, n
WRITE (iw, '(T23,I2,T29,A,T36,I1,T42,F10.3,T52,F15.6,T68,F13.6)') &
i, " beta", l, atom%state%occb(l, i), atom%orbitals%enerb(i, l), atom%orbitals%enerb(i, l)*evolt
END DO
IF (n > 0) WRITE (iw, *)
END DO
END IF
CALL get_rho0(atom, drho)
WRITE (iw, '(/,A,T66,F15.6)') " Total Electron Density at R=0: ", drho
END SUBROUTINE atom_print_energies
! **************************************************************************************************
!> \brief Printing of the atomic iterations when ZMP is active
!>
!> \param iter ...
!> \param deps ...
!> \param atom ...
!> \param iw ...
!> \author D. Varsano [[email protected]]
! **************************************************************************************************
SUBROUTINE atom_print_zmp_iteration(iter, deps, atom, iw)
INTEGER, INTENT(IN) :: iter
REAL(dp), INTENT(IN) :: deps
TYPE(atom_type), INTENT(IN) :: atom
INTEGER, INTENT(IN) :: iw
CHARACTER(len=*), PARAMETER :: routineN = 'atom_print_zmp_iteration', &
routineP = moduleN//':'//routineN
IF (iter == 1) THEN
WRITE (iw, '(/," ",79("*"),/,T33,"Integral",T48,"Integral",/,T3,A,T16,A,T33,A,T46,A,T69,A/," ",79("*"))') &
"Iteration", "Convergence", "rho diff.", "rho*v_xc[au]", "Energy[au]"
END IF
WRITE (iw, '(T3,I9,T15,G13.6,T30,G13.6,T46,G13.6,T61,F20.12)') iter, deps, atom%rho_diff_integral, &
atom%energy%exc, atom%energy%etot
END SUBROUTINE atom_print_zmp_iteration
! **************************************************************************************************
!> \brief ...
!> \param iter ...
!> \param deps ...
!> \param etot ...
!> \param iw ...
! **************************************************************************************************
SUBROUTINE atom_print_iteration(iter, deps, etot, iw)
INTEGER, INTENT(IN) :: iter
REAL(dp), INTENT(IN) :: deps, etot
INTEGER, INTENT(IN) :: iw
CHARACTER(len=*), PARAMETER :: routineN = 'atom_print_iteration', &
routineP = moduleN//':'//routineN
IF (iter == 1) THEN
WRITE (iw, '(/," ",79("*"),/,T19,A,T38,A,T70,A,/," ",79("*"))') &
"Iteration", "Convergence", "Energy [au]"
END IF
WRITE (iw, '(T20,i8,T34,G14.6,T61,F20.12)') iter, deps, etot
END SUBROUTINE atom_print_iteration
! **************************************************************************************************
!> \brief ...
!> \param atom_basis ...
!> \param iw ...
!> \param title ...
! **************************************************************************************************
SUBROUTINE atom_print_basis(atom_basis, iw, title)
TYPE(atom_basis_type) :: atom_basis
INTEGER, INTENT(IN) :: iw
CHARACTER(len=*) :: title
CHARACTER(len=*), PARAMETER :: routineN = 'atom_print_basis', &
routineP = moduleN//':'//routineN
INTEGER :: i, j, l
WRITE (iw, '(/,A)') TRIM(title)
SELECT CASE (atom_basis%basis_type)
CASE (GTO_BASIS)
IF (atom_basis%geometrical) THEN
WRITE (iw, '(/," ",21("*"),A,22("*"))') " Geometrical Gaussian Type Orbitals "
WRITE (iw, '(A,F15.8,T41,A,F15.8)') " Initial exponent: ", atom_basis%aval, &
" Proportionality factor: ", atom_basis%cval
ELSE
WRITE (iw, '(/," ",21("*"),A,21("*"))') " Uncontracted Gaussian Type Orbitals "
END IF
DO l = 0, lmat
IF (atom_basis%nbas(l) > 0) THEN
SELECT CASE (l)
CASE DEFAULT
WRITE (iw, '(/,T2,A,(T30,I5,T51,F30.8))') &
"X Exponents: ", (i, atom_basis%am(i, l), i=1, atom_basis%nbas(l))
CASE (0)
WRITE (iw, '(/,T2,A,(T30,I5,T51,F30.8))') &
"s Exponents: ", (i, atom_basis%am(i, 0), i=1, atom_basis%nbas(0))
CASE (1)
WRITE (iw, '(/,T2,A,(T30,I5,T51,F30.8))') &
"p Exponents: ", (i, atom_basis%am(i, 1), i=1, atom_basis%nbas(1))
CASE (2)
WRITE (iw, '(/,T2,A,(T30,I5,T51,F30.8))') &
"d Exponents: ", (i, atom_basis%am(i, 2), i=1, atom_basis%nbas(2))
CASE (3)
WRITE (iw, '(/,T2,A,(T30,I5,T51,F30.8))') &
"f Exponents: ", (i, atom_basis%am(i, 3), i=1, atom_basis%nbas(3))
END SELECT
END IF
END DO
WRITE (iw, '(" ",79("*"))')
CASE (CGTO_BASIS)
WRITE (iw, '(/," ",22("*"),A,22("*"))') " Contracted Gaussian Type Orbitals "
DO l = 0, lmat
IF (atom_basis%nbas(l) > 0) THEN
IF (l == 0) WRITE (iw, '(A)') " s Functions"
IF (l == 1) WRITE (iw, '(A)') " p Functions"
IF (l == 2) WRITE (iw, '(A)') " d Functions"
IF (l == 3) WRITE (iw, '(A)') " f Functions"
IF (l >= 3) WRITE (iw, '(A)') " x Functions"
DO i = 1, atom_basis%nprim(l)
WRITE (iw, '(F15.6,5(T21,6F10.6,/))') &
atom_basis%am(i, l), (atom_basis%cm(i, j, l), j=1, atom_basis%nbas(l))
END DO
END IF
END DO
WRITE (iw, '(" ",79("*"))')
CASE (STO_BASIS)
WRITE (iw, '(/," ",28("*"),A,29("*"))') " Slater Type Orbitals "
DO l = 0, lmat
DO i = 1, atom_basis%nbas(l)
SELECT CASE (l)
CASE DEFAULT
WRITE (iw, '(T10,I1,A,T40,F25.12)') atom_basis%ns(i, l), "X Exponent :", atom_basis%as(i, l)
CASE (0)
WRITE (iw, '(T10,I1,A,T40,F25.12)') atom_basis%ns(i, 0), "S Exponent :", atom_basis%as(i, 0)
CASE (1)
WRITE (iw, '(T10,I1,A,T40,F25.12)') atom_basis%ns(i, 1), "P Exponent :", atom_basis%as(i, 1)
CASE (2)
WRITE (iw, '(T10,I1,A,T40,F25.12)') atom_basis%ns(i, 2), "D Exponent :", atom_basis%as(i, 2)
CASE (3)
WRITE (iw, '(T10,I1,A,T40,F25.12)') atom_basis%ns(i, 3), "F Exponent :", atom_basis%as(i, 3)
END SELECT
END DO
END DO
WRITE (iw, '(" ",79("*"))')
CASE (NUM_BASIS)
CPABORT("")
CASE DEFAULT
CPABORT("")
END SELECT
END SUBROUTINE atom_print_basis
! **************************************************************************************************
!> \brief ...
!> \param atom_basis ...
! **************************************************************************************************
SUBROUTINE atom_print_basis_file(atom_basis)
TYPE(atom_basis_type) :: atom_basis
CHARACTER(len=*), PARAMETER :: routineN = 'atom_print_basis_file', &
routineP = moduleN//':'//routineN
INTEGER :: i, iw, l
CALL open_file(file_name="OPT_BASIS", file_status="UNKNOWN", file_action="WRITE", unit_number=iw)
SELECT CASE (atom_basis%basis_type)
CASE (GTO_BASIS)
IF (atom_basis%geometrical) THEN
WRITE (iw, '(/," ",21("*"),A,22("*"))') " Geometrical Gaussian Type Orbitals "
WRITE (iw, '(A,F15.8,T41,A,F15.8)') " Initial exponent: ", atom_basis%aval, &
" Proportionality factor: ", atom_basis%cval
ELSE
WRITE (iw, '(T3,A)') "BASIS_TYPE GAUSSIAN"
END IF
DO l = 0, lmat
IF (atom_basis%nbas(l) > 0) THEN
SELECT CASE (l)
CASE DEFAULT
WRITE (iw, '(T3,A,(T15,F20.8,:," \"))') &
"X_EXPONENTS ", (atom_basis%am(i, l), i=1, atom_basis%nbas(l))
CASE (0)
WRITE (iw, '(T3,A,(T15,F20.8,:," \"))') &
"S_EXPONENTS ", (atom_basis%am(i, 0), i=1, atom_basis%nbas(0))
CASE (1)
WRITE (iw, '(T3,A,(T15,F20.8,:," \"))') &
"P_EXPONENTS ", (atom_basis%am(i, 1), i=1, atom_basis%nbas(1))
CASE (2)
WRITE (iw, '(T3,A,(T15,F20.8,:," \"))') &
"D_EXPONENTS ", (atom_basis%am(i, 2), i=1, atom_basis%nbas(2))
CASE (3)
WRITE (iw, '(T3,A,(T15,F20.8,:," \"))') &
"F_EXPONENTS ", (atom_basis%am(i, 3), i=1, atom_basis%nbas(3))
END SELECT
END IF
END DO
CASE (CGTO_BASIS)
CPABORT("")
CASE (STO_BASIS)
WRITE (iw, '(T3,A)') "BASIS_TYPE SLATER"
DO l = 0, lmat
IF (atom_basis%nbas(l) > 0) THEN
SELECT CASE (l)
CASE DEFAULT
WRITE (iw, '(T3,A,(T15,F20.8,:," \"))') &
"X_EXPONENTS ", (atom_basis%as(i, l), i=1, atom_basis%nbas(l))
WRITE (iw, '(T3,A,60I3)') &
"X_QUANTUM_NUMBERS ", (atom_basis%ns(i, l), i=1, atom_basis%nbas(l))
CASE (0)
WRITE (iw, '(T3,A,(T15,F20.8,:," \"))') &
"S_EXPONENTS ", (atom_basis%as(i, 0), i=1, atom_basis%nbas(0))
WRITE (iw, '(T3,A,60I3)') &
"S_QUANTUM_NUMBERS ", (atom_basis%ns(i, 0), i=1, atom_basis%nbas(0))
CASE (1)
WRITE (iw, '(T3,A,(T15,F20.8,:," \"))') &
"P_EXPONENTS ", (atom_basis%as(i, 1), i=1, atom_basis%nbas(1))
WRITE (iw, '(T3,A,60I3)') &
"P_QUANTUM_NUMBERS ", (atom_basis%ns(i, 1), i=1, atom_basis%nbas(1))
CASE (2)
WRITE (iw, '(T3,A,(T15,F20.8,:," \"))') &
"D_EXPONENTS ", (atom_basis%as(i, 2), i=1, atom_basis%nbas(2))
WRITE (iw, '(T3,A,60I3)') &
"D_QUANTUM_NUMBERS ", (atom_basis%ns(i, 2), i=1, atom_basis%nbas(2))
CASE (3)
WRITE (iw, '(T3,A,(T15,F20.8,:," \"))') &
"F_EXPONENTS ", (atom_basis%as(i, 3), i=1, atom_basis%nbas(3))
WRITE (iw, '(T3,A,60I3)') &
"F_QUANTUM_NUMBERS ", (atom_basis%ns(i, 3), i=1, atom_basis%nbas(3))
END SELECT
END IF
END DO
CASE (NUM_BASIS)
CPABORT("")
CASE DEFAULT
CPABORT("")
END SELECT
CALL close_file(unit_number=iw)
END SUBROUTINE atom_print_basis_file
! **************************************************************************************************
!> \brief ...
!> \param atom ...
!> \param iw ...
! **************************************************************************************************
SUBROUTINE atom_print_method(atom, iw)
TYPE(atom_type) :: atom
INTEGER, INTENT(IN) :: iw
CHARACTER(len=*), PARAMETER :: routineN = 'atom_print_method', &
routineP = moduleN//':'//routineN
CHARACTER(len=10*default_string_length) :: reference
CHARACTER(len=160) :: shortform
CHARACTER(len=20) :: tmpStr
INTEGER :: i_rep, ifun, il, meth, myfun, n_rep, &
reltyp
LOGICAL :: lsd
TYPE(section_vals_type), POINTER :: libxc_fun, xc_fun, xc_fun_section, &
xc_section
NULLIFY (xc_fun, xc_fun_section, xc_section)
meth = atom%method_type
xc_section => atom%xc_section
xc_fun_section => section_vals_get_subs_vals(xc_section, "XC_FUNCTIONAL")
SELECT CASE (meth)
CASE DEFAULT
CPABORT("")
CASE (do_rks_atom)
CALL section_vals_val_get(xc_fun_section, "_SECTION_PARAMETERS_", i_val=myfun)
CASE (do_uks_atom)
CALL section_vals_val_get(xc_fun_section, "_SECTION_PARAMETERS_", i_val=myfun)
CASE (do_rhf_atom)
myfun = xc_none
CASE (do_uhf_atom)
myfun = xc_none
CASE (do_rohf_atom)
myfun = xc_none
END SELECT
SELECT CASE (meth)
CASE DEFAULT
CPABORT("")
CASE (do_rks_atom)
IF (iw > 0) WRITE (iw, fmt="(/,' METHOD | Restricted Kohn-Sham Calculation')")
CASE (do_uks_atom)
IF (iw > 0) WRITE (iw, fmt="(/,' METHOD | Unrestricted Kohn-Sham Calculation')")
CASE (do_rhf_atom)
IF (iw > 0) WRITE (iw, fmt="(/,' METHOD | Restricted Hartree-Fock Calculation')")
CASE (do_uhf_atom)
IF (iw > 0) WRITE (iw, fmt="(/,' METHOD | Unrestricted Hartree-Fock Calculation')")
CASE (do_rohf_atom)
IF (iw > 0) WRITE (iw, fmt="(/,' METHOD | Restricted Open-Shell Kohn-Sham Calculation')")
END SELECT
! zmp
IF (atom%do_zmp) THEN
IF (iw > 0) WRITE (iw, fmt="(' ZMP | Method on atomic radial density')")
IF (iw > 0) WRITE (iw, fmt="(' ZMP | Lambda : ',F5.1)") atom%lambda
IF (iw > 0) WRITE (iw, fmt="(' ZMP | Reading external density : ',A20)") atom%ext_file
IF (atom%dm) THEN
IF (iw > 0) WRITE (iw, fmt="(' ZMP | The file is in the form of a density matrix')")
ELSE
IF (iw > 0) WRITE (iw, fmt="(' ZMP | The file is in the form of a linear density')")
END IF
IF (atom%doread) THEN
IF (iw > 0) WRITE (iw, fmt="(' ZMP | Restarting calculation from ',A20,' file if present')") atom%zmp_restart_file
END IF
ELSE IF (atom%read_vxc) THEN
IF (iw > 0) WRITE (iw, fmt="(' ZMP | Calculating density from external V_xc')")
IF (iw > 0) WRITE (iw, fmt="(' ZMP | Reading external v_xc file : ',A20)") atom%ext_vxc_file
END IF
IF (atom%pp_calc) THEN
IF (iw > 0) WRITE (iw, fmt="(' METHOD | Nonrelativistic Calculation')")
ELSE
reltyp = atom%relativistic
SELECT CASE (reltyp)
CASE DEFAULT
CPABORT("")
CASE (do_nonrel_atom)
IF (iw > 0) WRITE (iw, fmt="(' METHOD | Nonrelativistic Calculation')")
CASE (do_zoramp_atom)
IF (iw > 0) WRITE (iw, fmt="(' METHOD | Relativistic Calculation using ZORA(MP)')")
CASE (do_sczoramp_atom)
IF (iw > 0) WRITE (iw, fmt="(' METHOD | Relativistic Calculation using scaled ZORA(MP)')")
CASE (do_dkh0_atom)
IF (iw > 0) WRITE (iw, fmt="(' METHOD | Relativistic Calculation using Douglas-Kroll 0th order')")
IF (iw > 0) WRITE (iw, fmt="(' METHOD | Relativistic Calculation using kietic energy scaling')")
CASE (do_dkh1_atom)
IF (iw > 0) WRITE (iw, fmt="(' METHOD | Relativistic Calculation using Douglas-Kroll 1st order')")
IF (iw > 0) WRITE (iw, fmt="(' METHOD | Relativistic Calculation using Foldy-Wouthuysen transformation')")
CASE (do_dkh2_atom)
IF (iw > 0) WRITE (iw, fmt="(' METHOD | Relativistic Calculation using Douglas-Kroll 2nd order')")
CASE (do_dkh3_atom)
IF (iw > 0) WRITE (iw, fmt="(' METHOD | Relativistic Calculation using Douglas-Kroll 3rd order')")
END SELECT
END IF
lsd = (meth == do_uks_atom)
IF (myfun /= xc_none) THEN
CALL section_vals_val_get(xc_section, "FUNCTIONAL_ROUTINE", c_val=tmpStr)
IF (iw > 0) WRITE (iw, fmt="(' FUNCTIONAL| ROUTINE=',a)") TRIM(tmpStr)
CALL xc_functionals_expand(xc_fun_section, xc_section)
IF (iw > 0) THEN
ifun = 0
DO
ifun = ifun+1
xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
IF (.NOT. ASSOCIATED(xc_fun)) EXIT
IF (TRIM(xc_fun%section%name) /= "LIBXC") THEN
CALL xc_functional_get_info(xc_fun, lsd=lsd, reference=reference, shortform=shortform)
WRITE (iw, fmt="(' FUNCTIONAL| ',a,':')") &
TRIM(xc_fun%section%name)
DO il = 1, LEN_TRIM(reference), 67
WRITE (iw, fmt="(' FUNCTIONAL| ',a67)") reference(il:)
END DO
ELSE
! LIBXC is the only repeatable functional section - for each we need
! NOT the single values, but the whole section_vals_type independently
CALL section_vals_get(xc_fun, n_repetition=n_rep)
DO i_rep = 1, n_rep
NULLIFY (libxc_fun)
CALL section_vals_duplicate(xc_fun, libxc_fun, i_rep_start=i_rep, i_rep_end=i_rep)
IF (.NOT. ASSOCIATED(libxc_fun)) EXIT
CALL xc_functional_get_info(libxc_fun, lsd=lsd, reference=reference, shortform=shortform)
CALL section_vals_release(libxc_fun)
CALL libxc_version_info(tmpStr)
WRITE (iw, fmt="(A,A,A)") ' FUNCTIONAL| LIBXC Vers. ', TRIM(tmpStr(1:5)), &
' (Marques, Oliveira, Burnus, CPC 183, 2272 (2012))'
WRITE (iw, fmt="(' FUNCTIONAL| ',a,':')") TRIM(shortform)
DO il = 1, LEN_TRIM(reference), 67
WRITE (iw, fmt="(' FUNCTIONAL| ',a67)") reference(il:)
END DO
END DO
END IF
END DO
END IF
ELSE
IF (iw > 0) WRITE (iw, fmt="(' FUNCTIONAL| NO EXCHANGE-CORRELATION FUNCTIONAL USED.')")
END IF
END SUBROUTINE atom_print_method
! **************************************************************************************************
!> \brief ...
!> \param potential ...
!> \param iw ...
! **************************************************************************************************
SUBROUTINE atom_print_potential(potential, iw)
TYPE(atom_potential_type) :: potential
INTEGER, INTENT(IN) :: iw
CHARACTER(len=*), PARAMETER :: routineN = 'atom_print_potential', &
routineP = moduleN//':'//routineN
CHARACTER(len=60) :: pline
INTEGER :: i, j, k, l
SELECT CASE (potential%ppot_type)
CASE (no_pseudo)
WRITE (iw, '(/," ",28("*"),A,27("*"))') " All Electron Potential "
CASE (gth_pseudo)
WRITE (iw, '(/," ",29("*"),A,29("*"))') " GTH Pseudopotential "
WRITE (iw, '(T10,A,T76,F5.1)') " Core Charge ", potential%gth_pot%zion
WRITE (iw, '(T10,A,T66,F15.6)') " Rc ", potential%gth_pot%rc
WRITE (pline, '(5F12.6)') (potential%gth_pot%cl(i), i=1, potential%gth_pot%ncl)
WRITE (iw, '(T10,A,T21,A60)') " C1 C2 ... ", ADJUSTR(pline)
IF (potential%gth_pot%lpotextended) THEN
DO k = 1, potential%gth_pot%nexp_lpot
WRITE (iw, '(T10,A,F10.6,T38,A,4F10.6)') " LPot: rc=", potential%gth_pot%alpha_lpot(k), &
"CX=", (potential%gth_pot%cval_lpot(i, k), i=1, potential%gth_pot%nct_lpot(k))
END DO
END IF
IF (potential%gth_pot%nlcc) THEN
DO k = 1, potential%gth_pot%nexp_nlcc
WRITE (iw, '(T10,A,F10.6,T38,A,4F10.6)') " LSDPot: rc=", potential%gth_pot%alpha_nlcc(k), &
"CX=", (potential%gth_pot%cval_nlcc(i, k)*4.0_dp*pi, i=1, potential%gth_pot%nct_nlcc(k))
END DO
END IF
IF (potential%gth_pot%lsdpot) THEN
DO k = 1, potential%gth_pot%nexp_lsd
WRITE (iw, '(T10,A,F10.6,T38,A,4F10.6)') " LSDPot: rc=", potential%gth_pot%alpha_lsd(k), &
"CX=", (potential%gth_pot%cval_lsd(i, k), i=1, potential%gth_pot%nct_lsd(k))
END DO
END IF
DO l = 0, lmat
IF (potential%gth_pot%nl(l) > 0) THEN
WRITE (iw, '(T10,A,T76,I5)') " Angular momentum ", l
WRITE (iw, '(T10,A,T66,F15.6)') " Rcnl ", potential%gth_pot%rcnl(l)
WRITE (iw, '(T10,A,T76,I5)') " Nl ", potential%gth_pot%nl(l)
WRITE (pline, '(5F12.6)') (potential%gth_pot%hnl(1, j, l), j=1, potential%gth_pot%nl(l))
WRITE (iw, '(T10,A,T21,A60)') " Hnl ", ADJUSTR(pline)
DO i = 2, potential%gth_pot%nl(l)
WRITE (pline, '(T21,5F12.6)') (potential%gth_pot%hnl(i, j, l), j=i, potential%gth_pot%nl(l))
WRITE (iw, '(T21,A60)') ADJUSTR(pline)
END DO
END IF
END DO
CASE (upf_pseudo)
WRITE (iw, '(/," ",29("*"),A,29("*"))') " UPF Pseudopotential "
DO k = 1, potential%upf_pot%maxinfo
WRITE (iw, '(A80)') potential%upf_pot%info(k)
END DO
CASE (sgp_pseudo)
WRITE (iw, '(/," ",29("*"),A,29("*"))') " SGP Pseudopotential "
WRITE (iw, '(T10,A,T76,F5.1)') " Core Charge ", potential%sgp_pot%zion
CASE (ecp_pseudo)
WRITE (iw, '(/," ",26("*"),A,27("*"))') " Effective Core Potential "
WRITE (iw, '(T10,A,T76,F5.1)') " Core Charge ", potential%ecp_pot%zion
DO k = 1, potential%ecp_pot%nloc
IF (k == 1) THEN
WRITE (iw, '(T10,A,T40,I3,T49,2F16.8)') " Local Potential ", potential%ecp_pot%nrloc(k), &
potential%ecp_pot%bloc(k), potential%ecp_pot%aloc(k)
ELSE
WRITE (iw, '(T40,I3,T49,2F16.8)') potential%ecp_pot%nrloc(k), &
potential%ecp_pot%bloc(k), potential%ecp_pot%aloc(k)
END IF
END DO
DO l = 0, potential%ecp_pot%lmax
WRITE (iw, '(T10,A,I3)') " ECP l-value ", l
DO k = 1, potential%ecp_pot%npot(l)
WRITE (iw, '(T40,I3,T49,2F16.8)') potential%ecp_pot%nrpot(k, l), &
potential%ecp_pot%bpot(k, l), potential%ecp_pot%apot(k, l)
END DO
END DO
CASE DEFAULT
CPABORT("")
END SELECT
IF (potential%confinement) THEN
IF (potential%conf_type == poly_conf) THEN
WRITE (iw, '(/,T10,A,T51,F12.6," * (R /",F6.2,")**",F6.2)') &
" Confinement Potential ", potential%acon, potential%rcon, potential%scon
ELSE IF (potential%conf_type == barrier_conf) THEN
WRITE (iw, '(/,T10,A)') " Confinement Potential s*F[(r-ron)/w] "
WRITE (iw, '(T57,A,F12.6,A)') "s =", potential%acon, " Ha"
WRITE (iw, '(T57,A,F12.6,A)') "w =", potential%rcon, " Bohr"
WRITE (iw, '(T57,A,F12.6,A)') "ron =", potential%scon, " Bohr"
ELSE
CPABORT("")
END IF
ELSE
WRITE (iw, '(/,T10,A)') " No Confinement Potential is applied "
END IF
WRITE (iw, '(" ",79("*"))')
END SUBROUTINE atom_print_potential
! **************************************************************************************************
! **************************************************************************************************
!> \brief ...
!> \param gthpot ...
!> \param iunit ...
! **************************************************************************************************
SUBROUTINE atom_write_pseudo_param(gthpot, iunit)
TYPE(atom_gthpot_type), INTENT(INOUT) :: gthpot
INTEGER, INTENT(IN), OPTIONAL :: iunit
CHARACTER(len=*), PARAMETER :: routineN = 'atom_write_pseudo_param', &
routineP = moduleN//':'//routineN
INTEGER :: i, iw, j, k, n
IF (PRESENT(iunit)) THEN
iw = iunit
ELSE
CALL open_file(file_name="GTH-PARAMETER", file_status="UNKNOWN", file_action="WRITE", unit_number=iw)
END IF
WRITE (iw, '(A2,A)') gthpot%symbol, ADJUSTL(TRIM(gthpot%pname))
WRITE (iw, '(4I5)') gthpot%econf(0:3)
WRITE (iw, '(F20.14,I8,5F20.14)') gthpot%rc, gthpot%ncl, (gthpot%cl(i), i=1, gthpot%ncl)
IF (gthpot%lpotextended) THEN
WRITE (iw, '(A,I5)') " LPOT", gthpot%nexp_lpot
DO i = 1, gthpot%nexp_lpot
WRITE (iw, '(F20.14,I8,5F20.14)') gthpot%alpha_lpot(i), gthpot%nct_lpot(i), &
(gthpot%cval_lpot(j, i), j=1, gthpot%nct_lpot(i))
END DO
END IF
IF (gthpot%lsdpot) THEN
WRITE (iw, '(A,I5)') " LSD ", gthpot%nexp_lsd
DO i = 1, gthpot%nexp_lsd
WRITE (iw, '(F20.14,I8,5F20.14)') gthpot%alpha_lsd(i), gthpot%nct_lsd(i), &
(gthpot%cval_lsd(j, i), j=1, gthpot%nct_lsd(i))
END DO
END IF
IF (gthpot%nlcc) THEN
WRITE (iw, '(A,I5)') " NLCC ", gthpot%nexp_nlcc
DO i = 1, gthpot%nexp_nlcc
WRITE (iw, '(F20.14,I8,5F20.14)') gthpot%alpha_nlcc(i), gthpot%nct_nlcc(i), &
(gthpot%cval_nlcc(j, i)*4.0_dp*pi, j=1, gthpot%nct_nlcc(i))
END DO
END IF
n = 0
DO i = lmat, 0, -1
IF (gthpot%nl(i) > 0) THEN
n = i+1
EXIT
END IF
END DO
WRITE (iw, '(I8)') n
DO i = 0, n-1
WRITE (iw, '(F20.14,I8,5F20.14)') gthpot%rcnl(i), gthpot%nl(i), (gthpot%hnl(1, k, i), k=1, gthpot%nl(i))
SELECT CASE (gthpot%nl (i))
CASE (2)
WRITE (iw, '(T49,F20.14)') gthpot%hnl(2, 2, i)
CASE (3)
WRITE (iw, '(T49,2F20.14)') gthpot%hnl(2, 2, i), gthpot%hnl(2, 3, i)
WRITE (iw, '(T69,F20.14)') gthpot%hnl(3, 3, i)
CASE DEFAULT
DO j = 2, gthpot%nl(i)
WRITE (iw, '(T29,5F20.14)') (gthpot%hnl(j, k, i), k=j, gthpot%nl(i))
END DO
END SELECT
END DO
IF (.NOT. PRESENT(iunit)) CALL close_file(unit_number=iw)
END SUBROUTINE atom_write_pseudo_param
! **************************************************************************************************
! **************************************************************************************************
!> \brief ...
!> \param atom ...
!> \param iw ...
! **************************************************************************************************
SUBROUTINE atom_print_orbitals(atom, iw)
TYPE(atom_type), POINTER :: atom
INTEGER, INTENT(IN) :: iw
CHARACTER(len=*), PARAMETER :: routineN = 'atom_print_orbitals', &
routineP = moduleN//':'//routineN
SELECT CASE (atom%method_type)
CASE DEFAULT
CPABORT("")
CASE (do_rks_atom)
CALL atom_print_orbitals_helper(atom, atom%orbitals%wfn, "", iw)
CASE (do_uks_atom)
CALL atom_print_orbitals_helper(atom, atom%orbitals%wfna, "Alpha", iw)
CALL atom_print_orbitals_helper(atom, atom%orbitals%wfnb, "Beta", iw)
CASE (do_rhf_atom)
CALL atom_print_orbitals_helper(atom, atom%orbitals%wfn, "", iw)
CASE (do_uhf_atom)
CALL atom_print_orbitals_helper(atom, atom%orbitals%wfna, "Alpha", iw)
CALL atom_print_orbitals_helper(atom, atom%orbitals%wfnb, "Beta", iw)
CASE (do_rohf_atom)
CPABORT("")
END SELECT
END SUBROUTINE atom_print_orbitals
! **************************************************************************************************
! **************************************************************************************************
!> \brief ...
!> \param atom ...
!> \param wfn ...
!> \param description ...
!> \param iw ...
! **************************************************************************************************
SUBROUTINE atom_print_orbitals_helper(atom, wfn, description, iw)
TYPE(atom_type), POINTER :: atom
REAL(KIND=dp), DIMENSION(:, :, 0:), INTENT(INOUT) :: wfn
CHARACTER(len=*), INTENT(IN) :: description
INTEGER, INTENT(IN) :: iw
CHARACTER(len=*), PARAMETER :: routineN = 'atom_print_orbitals_helper', &
routineP = moduleN//':'//routineN
INTEGER :: b, l, maxl, nb, nv, v
WRITE (iw, '(/,A,A,A)') " Atomic orbital expansion coefficients [", description, "]"
maxl = atom%state%maxl_calc
DO l = 0, maxl
nb = atom%basis%nbas(l)
nv = atom%state%maxn_calc(l)
IF (nb > 0 .AND. nv > 0) THEN
nv = MIN(nv, SIZE(wfn, 2))
DO v = 1, nv
WRITE (iw, '(/," ORBITAL L = ",I1," State = ",I3)') l, v
DO b = 1, nb
WRITE (iw, '(" ",ES23.15)') wfn(b, v, l)
END DO
END DO
END IF
END DO
END SUBROUTINE atom_print_orbitals_helper
! **************************************************************************************************
END MODULE atom_output
! **************************************************************************************************