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molecules.f90
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!
! This unit makes a bridge between different molecular types and the main program
!
module molecules
use accuracy
use lapack
use moltype
use mol_xy
use mol_xy2
use mol_xy3
use mol_xy4, only : ML_coordinate_transform_XY4, ML_symmetry_transformation_XY4, ML_b0_XY4, ML_rotsymmetry_XY4
use mol_zxy2, only : ML_coordinate_transform_ZXY2, ML_symmetry_transformation_ZXY2, ML_b0_ZXY2, ML_rotsymmetry_ZXY2,&
ML_coordinate_transform_SOHF,ML_b0_SOHF
use mol_zxy3, only : ML_coordinate_transform_ZXY3, ML_symmetry_transformation_ZXY3, ML_b0_ZXY3, ML_rotsymmetry_ZXY3
use mol_ch3oh
use mol_abcd
use mol_c2h4
use mol_c2h6
use mol_c3h6
use pot_xy2
use pot_xy3
use pot_abcd
use pot_zxy2
use pot_zxy3
use pot_xy4
use pot_ch3oh
use pot_c2h4, only : ML_dipole_c2h4_4m_dummy,MLpoten_c2h4_88, MLpoten_c2h4_lee,MLpoten_c2h4_886666
use pot_c2h6, only : MLpoten_c2h6_88,MLpoten_c2h6_88_cos3tau,MLpoten_c2h6_88_cos3tau_142536,&
MLpoten_c2h6_88_cos3tau_sym,MLpoten_c2h6_Duncan,&
MLpoten_c2h6_88_cos3tau_G36,ML_alpha_C2H6_zero_order
use pot_c3h6, only : MLpoten_c3h6_harmtest,MLpoten_c3h6_sym_II
!
use prop_xy2, only : prop_xy2_qmom_sym,MLdipole_h2o_lpt2011,prop_xy2_sr,prop_xy2_spin_rotation_bisector
use prop_xy2_quad, only : prop_xy2_qmom_bisect_frame,TEST_xy2_qmom_bisect_frame
!
use kin_xy2, only : MLkinetic_xy2_bisect_EKE,MLkinetic_xyz_bisect_EKE
!
use pot_user, only : MLdipole,MLpoten,ML_MEP
!
use symmetry, only : sym
!
implicit none
public MLequilibrium_xyz, &
MLcoord_direct,MLcoord_invert,MLcoord_firstderiv, &
MLcoordinate_transform_func,ML_check_steps4coordinvert, &
MLequilibrium_xyz_1d,diff_2d_4points,ML_diffs,MLsymmetry_transform_func
public MLpotenfunc,MLrotsymmetry_func,ratint,polint,MLinvmat,diff_2d_4points_ark,diff_3d_6points,polintark,&
MLextF_func,MLpotentialfunc,ML_MEPfunc,MLinvmatark,MLratintark,MLrotsymmetry_generate_CII,&
MLrotsymmetry_generate,MLkineticfunc
public MLdefine_potenfunc,MLcoordinate_transform_func_define,MLextF_func_define,MLdefine_kinetic_subroutine
!
public MOrepres_arkT,ddlmn_conj,dlmn,Phi_rot,calc_phirot
!
private
!
integer(ik), parameter :: verbose = 4 ! Verbosity level
!
type MOrepres_arkT
real(ark),pointer :: repres(:,:,:)
end type MOrepres_arkT
!
!procedure (MLtemplate_poten),pointer :: MLpotenfunc => null()
!
procedure (MLtemplate_potential),pointer :: MLpotentialfunc => null()
procedure (MLtemplate_coord_transform),pointer :: MLcoordinate_transform_func => null()
procedure (MLtemplate_b0),pointer :: MLequilibrium_xyz => null()
procedure (MLtemplate_extF),pointer :: MLextF_func => null()
procedure (MLtemplate_symmetry_transformation),pointer :: MLsymmetry_transform_func => null()
procedure (MLtemplate_rotsymmetry),pointer :: MLrotsymmetry_func => null()
procedure (MLtemplate_kinetic),pointer :: MLkineticfunc => null()
!
contains
!
! Defining potential energy function
!
!
! Defining potential energy function
!
function MLpotenfunc(local,xyz) result(f)
real(ark),intent(in) :: local(:)
real(ark),intent(in) :: xyz(:,:)
real(ark) :: f
!
f=MLpotentialfunc(molec%ncoords,molec%natoms,local,xyz,molec%force)
!
end function MLpotenfunc
!
!
subroutine MLdefine_potenfunc
!
if (verbose>=6) write(out,"(/'MLdefine_potenfunc/start')")
select case(trim(molec%potentype))
!
case default
!
write (out,"('MLdefine_potenfunc: potential type ',a,' unknown')") trim(molec%potentype)
stop 'MLdefine_potenfunc - bad potential'
!
case('POTEN_XY3_MLT')
!
MLpotentialfunc => MLpoten_xy3_mlt
!
case('POTEN_XY3_MORBID_10','POTEN_XY3_MORBID_10_MEP')
!
MLpotentialfunc => MLpoten_xy3_morbid_10
!
case('POTEN_XY3_MORBID_11')
!
MLpotentialfunc => MLpoten_xy3_morbid_11
!
case('POTEN_XY3_MORBID_MORPHING')
!
MLpotentialfunc => MLpoten_xy3_morbid_morphing
!
case('POTEN_XY2_SCHWENKE')
!
MLpotentialfunc => MLpoten_xy2_schwenke
!
case('POTEN_XY3_MORBID_45760')
!
MLpotentialfunc => MLpoten_xy3_morbid_45760
!
case('POTEN_XY3_MORBID_DELTA')
!
MLpotentialfunc => MLpoten_xy3_morbid_delta
!
case('POTEN_XY3_HSL')
!
MLpotentialfunc => MLpoten_xy3_HSL
!
case('POTEN_XY3_HANDY')
!
MLpotentialfunc => MLpoten_xy3_handy
!
case('POTEN_XY3_D3H')
!
MLpotentialfunc => MLpoten_xy3_d3h
!
case('POTEN_XY3_MLT_II')
!
MLpotentialfunc => MLpoten_xy3_mlt_II
!
case('POTEN_XY3_SEARS')
!
MLpotentialfunc => MLpoten_xy3_sears
!
case('POTEN_ZXY2_MLT')
!
MLpotentialfunc => MLpoten_zxy2_mlt
!
case('POTEN_ZXY2_ANDREY_01')
!
MLpotentialfunc => MLpoten_zxy2_andrey_01
!
case('POTEN_ZXY2_MEP_R_ALPHA_RHO_POWERS')
!
MLpotentialfunc => MLpoten_zxy2_mep_r_alpha_rho_powers
!
case('POTEN_ZXY2_MEP_R_ALPHA_RHO_COEFF')
!
MLpotentialfunc => MLpoten_zxy2_andrey_coeff
!
case('POTEN_H2CS_TZ1')
!
MLpotentialfunc => MLpoten_h2cs_tz_damp1
!
case('POTEN_H2CS_DAMP')
!
MLpotentialfunc => MLpoten_h2cs_damp
!
case('POTEN_ABCD')
!
MLpotentialfunc => MLpoten_hsoh
!
case('POTEN_ABCD_REF')
!
MLpotentialfunc => MLpoten_hsoh_ref
!
case('POTEN_H2O2_KOPUT')
!
MLpotentialfunc => MLpoten_h2o2_koput
!
case('POTEN_H2O2_KOPUT_MORSE')
!
MLpotentialfunc => MLpoten_h2o2_koput_morse
!
case('POTEN_C2H2_MORSE')
!
MLpotentialfunc => MLpoten_c2h2_morse
!
case('POTEN_C2H2_7')
!
MLpotentialfunc => MLpoten_c2h2_7
!
case('POTEN_C2H2_7_Q1Q2Q3Q4')
!
MLpotentialfunc => MLpoten_c2h2_7_q1q2q3q4
!
case('POTEN_C2H2_7_Q2Q1Q4Q3_LINEARIZED')
!
MLpotentialfunc => MLpoten_c2h2_7_q2q1q4q3_linearized
!
case('POTEN_C2H2_7_Q2Q1Q4Q3_LINEAR_MORPHED')
!
MLpotentialfunc => MLpoten_c2h2_7_q2q1q4q3_linearized_morphing
!
case('POTEN_C2H2_7_Q2Q1Q4Q3')
!
MLpotentialfunc => MLpoten_c2h2_7_q2q1q4q3
!
case('POTEN_C2H2_7_415')
!
MLpotentialfunc => MLpoten_c2h2_7_415
!
case('POTEN_C2H2_7_XYZ')
!
MLpotentialfunc => MLpoten_c2h2_7_xyz
!
case('POTEN_C2H2_7_R_RR_NNNN')
!
MLpotentialfunc => MLpoten_c2h2_7_r_rr_nnnn
!
case('POTEN_C2H2_7_R_RR_XY')
!
MLpotentialfunc => MLpoten_c2h2_7_r_rr_xy
!
case('POTEN_C2H2_7_R_ZZ_NNNN')
!
MLpotentialfunc => MLpoten_c2h2_7_r_zz_nnnn
!
case('POTEN_C2H2_STREYMILLS')
!
MLpotentialfunc => MLpoten_c2h2_streymills
!
case('POTEN_H2O2_KOPUT_UNIQUE')
!
MLpotentialfunc => MLpoten_h2o2_koput_unique
!
case('POTEN_C2H2_KATY')
!
MLpotentialfunc => MLpoten_v_c2h2_katy
!
case('POTEN_C2H2_MLT')
!
MLpotentialfunc => MLpoten_v_c2h2_mlt
!
case('POTEN_P2H2_MORSE_COS')
!
MLpotentialfunc => MLpoten_p2h2_morse_cos
!
case('POTEN_XY2_MORBID')
!
MLpotentialfunc => MLpoten_xy2_morbid
!
case('POTEN_XY2_DMBE')
!
MLpotentialfunc => MLpoten_xy2_dmbe
!
case('POTEN_H2O_BUBUKINA')
!
MLpotentialfunc => MLpoten_xy2_bubukina
!
case('POTEN_XY2_TYUTEREV')
!
MLpotentialfunc => MLpoten_xy2_tyuterev
!
case('POTEN_XY2_TYUTEREV_ALPHA')
!
MLpotentialfunc => MLpoten_xy2_tyuterev_alpha
!
case('POTEN_XY2_MORSE_COS')
!
MLpotentialfunc => MLpoten_xy2_morse_cos
!
case('POTEN_XYZ_KOPUT')
!
MLpotentialfunc => MLpoten_xyz_Koput
!
case('POTEN_XYZ_TYUTEREV')
!
MLpotentialfunc => MLpoten_xyz_tyuterev
!
case('POTEN_SO2_PES_8D')
!
MLpotentialfunc => MLpoten_SO2_pes_8d
!
case('POTEN_XY2_TYUTEREV_DAMP')
!
MLpotentialfunc => MLpoten_xy2_tyuterev_damp
!
case('POTEN_SO2_DAMP')
!
MLpotentialfunc => MLpoten_so2_damp
!
case('POTEN_CO2_AMES1')
!
MLpotentialfunc => MLpoten_co2_ames1
!
case('POTEN_SO2_AMES1')
!
MLpotentialfunc => MLpoten_so2_ames1
!
case('POTEN_H2O_TENNYSON')
!
MLpotentialfunc => MLpoten_h2o_tennyson
!
case('POTEN_C3_MLADENOVIC')
!
MLpotentialfunc => MLpoten_c3_mladenovic
!
case('POTEN_C3_R_THETA')
!
MLpotentialfunc => MLpoten_c3_R_theta
!
case('POTEN_H2S_DVR3D')
!
MLpotentialfunc => MLpoten_h2s_dvr3d
!
case('POTEN_XY2_HALONEN_I')
!
MLpotentialfunc => MLpoten_xy2_halonen_I
!
case('POTEN_XY2_MLT_CO2')
!
MLpotentialfunc => MLpoten_xy2_mlt_co2
!
case('POTEN_XY_MORSE','POTEN_XY_DUNHAM','POTEN_XY_SPF','POTEN_XY_SPF_H2')
!
MLpotentialfunc => MLpoten_xy_gener
!
case('POTEN_XY4_ZZZ')
!
MLpotentialfunc => MLpoten_xy4_ZZZ
!
case('POTEN_USER','USER','GENERAL','POTEN')
!
MLpotentialfunc => MLpoten
!
case('POTEN_XY4_NIKITIN')
!
MLpotentialfunc => MLpoten_xy4_Nikitin
!
case('POTEN_XY4_BOWMAN2000')
!
MLpotentialfunc => MLpoten_xy4_Bowman2000
!
case('POTEN_CH3OH_REF')
!
MLpotentialfunc => MLpoten_ch3oh_ref
!
case('POTEN_SOHF')
!
MLpotentialfunc => MLpoten_sohf
!
case('POTEN_OH3P_MEP')
!
MLpotentialfunc => MLpoten_oh3p_mep
!
case('POTEN_C2H4_88')
!
MLpotentialfunc => MLpoten_c2h4_88
!
case('POTEN_C2H4_886666')
!
MLpotentialfunc => MLpoten_c2h4_886666
!
case('POTEN_C2H6_88')
!
MLpotentialfunc => MLpoten_c2h6_88
!
case('POTEN_C2H6_88_COS3TAU')
!
MLpotentialfunc => MLpoten_c2h6_88_cos3tau
!
case('POTEN_C2H6_88_COS3TAU_142536')
!
MLpotentialfunc => MLpoten_c2h6_88_cos3tau_142536
!
case('POTEN_C2H6_88_COS3TAU_SYM')
!
MLpotentialfunc => MLpoten_c2h6_88_cos3tau_sym
!
case('POTEN_C2H6_88_COS3TAU_G36')
!
MLpotentialfunc => MLpoten_c2h6_88_cos3tau_G36
!
case('POTEN_C2H6_DUNCAN')
!
MLpotentialfunc => MLpoten_c2h6_Duncan
!
case('POTEN_ZXY3_SYM')
!
MLpotentialfunc => MLpoten_zxy3_sym
!
case('POTEN_ZXY3_NIKITIN')
!
MLpotentialfunc => MLpoten_zxy3_Nikitin
!
case('POTEN_C3H6_HARMTEST')
!
MLpotentialfunc => MLpoten_c3h6_harmtest
!
case('POTEN_C3H6_SYM')
!
MLpotentialfunc => MLpoten_c3h6_sym_II
!
end select
!
if (verbose>=6) write(out,"('MLdefine_potenfunc/end')")
end subroutine MLdefine_potenfunc
!
subroutine MLdefine_kinetic_subroutine
!
if (verbose>=6) write(out,"(/'MLdefine_kinetic_subroutine/start')")
!
select case(trim(molec%kinetic_type))
case default
!
write (out,"('MLdefine_kinetic_subroutine: kinetic type ',a,' unknown')") trim(molec%kinetic_type)
stop 'MLdefine_kinetic_subroutine - bad kinetic'
!
case('KINETIC_XY2_EKE_BISECT')
!
MLkineticfunc => MLkinetic_xy2_bisect_EKE
!
case('KINETIC_XYZ_EKE_BISECT')
!
MLkineticfunc => MLkinetic_xyz_bisect_EKE
!
case('GENERAL')
!
MLkineticfunc => MLkinetic_dummy
!
end select
!
if (verbose>=6) write(out,"('MLdefine_kinetic_subroutine/end')")
end subroutine MLdefine_kinetic_subroutine
! A dummy kinetic energy function
!
subroutine MLkinetic_dummy(nmodes,Nterms,rho,g_vib,g_rot,g_cor,pseudo)
!
integer(ik),intent(in) :: nmodes,Nterms
real(ark),intent(in) :: rho
real(ark),intent(out) :: g_vib(nmodes,nmodes,Nterms),g_rot(3,3,Nterms),g_cor(nmodes,3,Nterms),pseudo(Nterms)
!
write(out,"('MLkinetic_MLkinetic_dummy: If you are here you use LOCAL but KINETIC is undefined')")
stop 'MLkinetic_MLkinetic_dummy: KINETIC is undefined but it should be to be used with LOCAL'
!
g_vib=0
g_rot=0
g_cor=0
pseudo=0
!
end subroutine MLkinetic_dummy
!
! Defining MEP function
!
!
function ML_MEPfunc(nsize,src) result(dst)
integer(ik),intent(in) :: nsize
real(ark),intent(in) :: src
real(ark) :: dst(1:nsize)
if (verbose>=6) write(out,"(/'ML_MEPfunc/start')")
select case(trim(molec%meptype))
case default
write (out,"('ML_MEPfunc: MEP type ',a,' unknown')") trim(molec%meptype)
stop 'ML_MEPfunc - bad MEP type'
!case('MEP_XY2_R12_R')
! !
! dst(1) = ML_MEP_xy2_R12_R(src)
! !
!case('MEP_XY2_R12_ALPHA')
! !
! dst(1) = ML_MEP_xy2_R12_alpha(src)
! !
!case('MEP_ABCD_TAU-REF')
! !
! dst(1:6) = ML_MEP_ABCD_tau_ref(src)
! !
!case('MEP_NH3')
! !
! dst(1:nsize) = ML_mep_nh3(src)
! !
!case('MEP_ZXY2_R_RHO')
! !
! dst(1:nsize) = ML_MEP_ZXY2_R_RHO(src)
! !
!case('MEP_ZXY2_R_COEFF')
! !
! dst(1:nsize) = ML_MEP_zxy2_rho_coeff(src)
! !
case('MEP_USER','GENERIC')
!
dst(1:nsize) = ML_MEP(nsize,src)
!
end select
if (verbose>=6) write(out,"('ML_MEPfunc/end')")
end function ML_MEPfunc
!
! Defining external field function
!
!
recursive subroutine MLextF_func_define
!
if (verbose>=6) write(out,"(/'MLextF_func_define/start')")
!
select case (trim(extF%ftype))
!
case default
!
write(out, '(/2(1x, a))') 'MLextF_func error: unknown type of extF:', trim(extF%ftype)
stop 'MLextF_func error: unknown type of extF'
!
! pq space-fixed frame of P.Jensen for xy2-type molecule (J.Mol.Spectr.132 (1988) 429)
!
case('XY2_PQ')
!
MLextF_func => MLdms2pqr_xy2
!
case('XY2_PQ_COEFF')
!
MLextF_func => MLdms2pqr_xy2_coeff
!
case('XY2_PQ_LINEAR')
!
MLextF_func => MLdms2pqr_xy2_linear
!
case('DIPOLE_SO2_AMES1')
!
MLextF_func => MLdipole_so2_ames1
!
case('DIPOLE_AMES1')
!
MLextF_func => MLdipole_ames1
!
case('DIPOLE_XY2_LORENZO')
!
MLextF_func => MLdipole_xy2_lorenzo
!
case('DIPOLE_H2O_LPT2011')
!
MLextF_func => MLdipole_h2o_lpt2011
!
case('DIPOLE_PQR_XYZ')
!
MLextF_func => MLdms2pqr_xyz_coeff
!
case('DIPOLE_BISECT_S1S2T_XYZ')
!
MLextF_func => MLdipole_bisect_s1s2theta_xy2
!
case('XY2_QMOM_SYM')
!
MLextF_func => prop_xy2_qmom_sym
!
case('XY2_QMOM_BISECT_FRAME')
!
MLextF_func => prop_xy2_qmom_bisect_frame
!
case('TEST_XY2_QMOM_BISECT_FRAME')
!
MLextF_func => TEST_xy2_qmom_bisect_frame
!
case('XY2_SR')
!
MLextF_func => prop_xy2_sr
!
case('XY2_SR-BISECT')
!
MLextF_func => prop_xy2_spin_rotation_bisector
!
case('XY3_MB')
!
MLextF_func => MLdms2xyz_xy3_mb
!
case('XY3_MB4')
!
MLextF_func => MLdms2xyz_xy3_mb4
!
case('XY3_SYMMB')
!
MLextF_func => MLdms2xyz_xy3_symmb
!
! space-fixed frame for abcd-type (hsoh) molecule: ba = +x, bc = +z
!
case('ABCD')
!
MLextF_func => MLdms2xyz_abcd
!
! Molecular Bond representaion of the DMS of HOOH
!
case('HOOH_MB')
!
MLextF_func => MLdms_hooh_MB
!
! Molecular Bond representaion of alpha of HOOH
!
case('HOOH_ALPHA_MB')
!
MLextF_func => MLalpha_hooh_MB
!
case('HPPH_MB')
!
MLextF_func => MLdms_hpph_MB
!
! Molecular Bond representaion of the DMS of HCCH
!
case('HCCH_MB')
!
MLextF_func => MLdms_hcch_MB
!
case('HCCH_DMS_7D')
!
MLextF_func => MLdms_HCCH_7D
!
case('HCCH_DMS_7D_7ORDER')
!
MLextF_func => MLdms_HCCH_7D_7ORDER
!
case('HCCH_DMS_7D_7ORDER_LINEAR')
!
MLextF_func => MLdms_HCCH_7D_7ORDER_linear
!
case('HCCH_DMS_7D_LOCAL')
!
MLextF_func => MLdms_HCCH_7D_LOCAL
!
case('HCCH_ALPHA_ISO_7D_LINEAR')
!
MLextF_func => MLalpha_iso_c2h2_7_q2q1q4q3
!
case('COORDINATES')
!
MLextF_func => MLextF_coordinates
!
case('XY3_NSS_MB')
!
MLextF_func => MLspinspin_xy3_mb
!
case('ZXY2_SYMADAP')
!
MLextF_func => MLdms2xyz_zxy2_symadap_powers
!
case('ZXY3_SYM')
!
MLextF_func => MLdms2xyz_zxy3_sym
!
case('DIPOLE_C2H4_4M')
!
MLextF_func => ML_dipole_c2h4_4m_dummy ! dummy dipole does not work
!
case('ALPHA_C2H6_ZERO')
!
MLextF_func => ML_alpha_C2H6_zero_order ! alpha polarizablity of a zero order type
!
case('DIPOLE','USER','GENERAL','DIPOLE_USER')
!
MLextF_func => MLdipole
!
case('POTENTIAL','POTEN')
!
MLextF_func => MLextF_potential
!
end select
!
if (verbose>=6) write(out,"('MLextF_func_define/end')")
end subroutine MLextF_func_define
!
recursive subroutine MLextF_coordinates(rank,ncoords,natoms,local,xyz,mu)
integer(ik),intent(in) :: rank,ncoords,natoms
real(ark),intent(in) :: local(ncoords),xyz(natoms,3)
real(ark),intent(out) :: mu(rank)
!
if (rank/=molec%ncoords) stop 'rank /= ncoords for COORDS in MLextF_func'
!
mu = local
!
end subroutine MLextF_coordinates
recursive subroutine MLextF_potential(rank,ncoords,natoms,local,xyz,mu)
integer(ik),intent(in) :: rank,ncoords,natoms
real(ark),intent(in) :: local(ncoords),xyz(natoms,3)
real(ark),intent(out) :: mu(rank)
!
integer(ik) :: i,imu
real(ark) :: force(molec%parmax) ! force(rank)
!
do i = 1,rank
!
if (extF%ifit(1,i)==0) then
force(i) = extF%coef(1,i)
else
force(i) = 0
endif
!
enddo
!
force(rank:molec%parmax) = 0
!
mu = 0
!
do imu = 1,rank
!
!force = 0
!
if (extF%ifit(1,imu)==0) cycle
!
force(imu) = 1.0_ark
!
mu(imu) = MLpotentialfunc(ncoords,natoms,local,xyz,force)
!
force(imu) = 0.0_ark
!
enddo
!
end subroutine MLextF_potential
!
! Here we define the coordinate transformation from the local coordinates (r,alpha) to
! the internal coordinates chi used in the jacobian transformation and thereafter in the
! as conjugate momenta coordinates: linear or normal case
!
function ML_coordinate_transform_linear(src,ndst,direct) result (dst)
!
real(ark),intent(in) :: src(:)
integer(ik),intent(in) :: ndst
logical,intent(in):: direct
!
real(ark),dimension(ndst) :: dst
!
integer(ik) :: nsrc
!
if (verbose>=5) write(out,"('ML_coordinate_transform_linear/start')")
!
if (direct) then
dst = src(:) - molec%local_eq(:)
else
dst(:) = src(:) + molec%local_eq(:)
endif
!
if (verbose>=5) write(out,"('ML_coordinate_transform_linear/end')")
!
!
end function ML_coordinate_transform_linear
!
function ML_coordinate_transform_dx_rho(src,ndst,direct) result (dst)
!
real(ark),intent(in) :: src(:)
integer(ik),intent(in) :: ndst
logical,intent(in):: direct
!
real(ark),dimension(ndst) :: dst
!
integer(ik) :: nsrc
!
if (verbose>=5) write(out,"('ML_coordinate_transform_dx_rho/start')")
!
if (direct) then
dst = src(:) - molec%local_eq(:)
dst(molec%Nmodes) = src(molec%Nmodes)
else
dst(:) = src(:) + molec%local_eq(:)
dst(molec%Nmodes) = src(molec%Nmodes)
endif
!
if (verbose>=5) write(out,"('ML_coordinate_transform_dx_rho/end')")
!
!
end function ML_coordinate_transform_dx_rho
!
!
!
! Here we define the coordinate transformation from the local coordinates (r,alpha) to
! the internal coordinates chi used in the jacobian transformation and thereafter in the
! as conjugate momenta coordinates
!
subroutine MLcoordinate_transform_func_define
!
!
if (verbose>=5) write(out,"(/'MLcoordinate_transform_func_define/start')")
!
! Identical coordinate transformation is a general case - works identically for all molecules
!
select case(trim(molec%moltype))
case default
write (out,"('MLcoordinate_transform_func_define: molecule type ',a,' unknown')") trim(molec%moltype)
stop 'MLcoordinate_transform_func_define - bad molecule'
case('ABCD')
!
MLcoordinate_transform_func => ML_coordinate_transform_ABCD
MLequilibrium_xyz => ML_b0_ABCD
MLsymmetry_transform_func => ML_symmetry_transformation_ABCD
MLrotsymmetry_func => ML_rotsymmetry_ABCD
!
case('C2H4')
!
MLcoordinate_transform_func => ML_coordinate_transform_C2H4
MLequilibrium_xyz => ML_b0_C2H4
MLsymmetry_transform_func => ML_symmetry_transformation_C2H4
MLrotsymmetry_func => ML_rotsymmetry_C2H4
!
case('C2H6')
!
MLcoordinate_transform_func => ML_coordinate_transform_C2H6
MLequilibrium_xyz => ML_b0_C2H6
MLsymmetry_transform_func => ML_symmetry_transformation_C2H6
MLrotsymmetry_func => ML_rotsymmetry_C2H6
!
case('C3H6')
!
MLcoordinate_transform_func => ML_coordinate_transform_C3H6
MLequilibrium_xyz => ML_b0_C3H6
MLsymmetry_transform_func => ML_symmetry_transformation_C3H6
MLrotsymmetry_func => ML_rotsymmetry_C3H6
!
case('XY3')
!
MLcoordinate_transform_func => ML_coordinate_transform_XY3
MLequilibrium_xyz => ML_b0_XY3
MLsymmetry_transform_func => ML_symmetry_transformation_XY3
MLrotsymmetry_func => ML_rotsymmetry_XY3
!
case('XY4')
!
MLcoordinate_transform_func => ML_coordinate_transform_XY4
MLequilibrium_xyz => ML_b0_XY4
MLsymmetry_transform_func => ML_symmetry_transformation_XY4
MLrotsymmetry_func => ML_rotsymmetry_XY4
!
case('ZXY2')
!
MLcoordinate_transform_func => ML_coordinate_transform_ZXY2
MLequilibrium_xyz => ML_b0_ZXY2
MLsymmetry_transform_func => ML_symmetry_transformation_ZXY2
MLrotsymmetry_func => ML_rotsymmetry_ZXY2
!
case('ZXY3')
!
MLcoordinate_transform_func => ML_coordinate_transform_ZXY3
MLequilibrium_xyz => ML_b0_ZXY3
MLsymmetry_transform_func => ML_symmetry_transformation_ZXY3
MLrotsymmetry_func => ML_rotsymmetry_ZXY3
!
case('XY2')
!
MLcoordinate_transform_func => ML_coordinate_transform_XY2
MLequilibrium_xyz => ML_b0_XY2
MLsymmetry_transform_func => ML_symmetry_transformation_XY2
MLrotsymmetry_func => ML_rotsymmetry_XY2
!
case('CH3OH')
!
MLcoordinate_transform_func => ML_coordinate_transform_ch3oh
MLequilibrium_xyz => ML_b0_ch3oh
MLsymmetry_transform_func => MLsymmetry_transform_C
MLrotsymmetry_func => ML_rotsymmetry_C
!
case('SOHF')
!
MLcoordinate_transform_func => ML_coordinate_transform_SOHF
MLequilibrium_xyz => ML_b0_SOHF
MLsymmetry_transform_func => MLsymmetry_transform_C
MLrotsymmetry_func => ML_rotsymmetry_C
!
case('XY')
!
MLequilibrium_xyz => ML_b0_XY
MLsymmetry_transform_func => MLsymmetry_transform_C
MLrotsymmetry_func => ML_rotsymmetry_C
!
end select
!
! for some special cases we can redefine the coord_transform to a simpler and faster function
!
select case(trim(trim(molec%coords_transform)))
!
case('LINEAR','HARMONIC','X-XE')
!
MLcoordinate_transform_func => ML_coordinate_transform_linear
!
case('DX-RHO')
!
MLcoordinate_transform_func => ML_coordinate_transform_dx_rho
!
case default
!
if (trim(molec%moltype)=='XY') then
write (out,"('MLcoordinate_transform_func_define: coord. transformation for XY ',a,' unknown')") &
trim(molec%coords_transform)
stop 'MLcoordinate_transform_func_define - bad coord. type'
endif
!
end select
!
if (verbose>=5) write(out,"('MLcoordinate_transform_func_define/end')")
!
!
end subroutine MLcoordinate_transform_func_define
!
!
!
subroutine MLsymmetry_transform_C(ioper,natoms,src,dst)
!
integer(ik),intent(in) :: ioper ! group operation
integer(ik),intent(in) :: natoms
real(ark),intent(in) :: src(natoms)
real(ark),intent(out) :: dst(natoms)
!
! trivial case of no symmetry
!
select case(trim(molec%symmetry))
case default
!
write (out,"('MLsymmetry_transform_C: symmetry ',a,' unknown')") trim(molec%symmetry)
stop 'MLsymmetry_transform_C - bad symm. type'
!
case('C','C(M)')
!
dst = src(:)
!
end select
!
end subroutine MLsymmetry_transform_C
!
!
subroutine ML_rotsymmetry_C(J,K,tau,gamma,ideg)
!
integer(ik),intent(in) :: J,K,tau ! rot. quanta
integer(ik),intent(out) :: gamma,ideg
! trivial case of no symmetry
!
select case(trim(molec%symmetry))
case default
!
write (out,"('ML_rotsymmetry_C: symmetry ',a,' unknown')") trim(molec%symmetry)
stop 'ML_rotsymmetry_C - bad symm. type'
!
case('C','C(M)')
!
gamma = 1
ideg = 1
!
end select
!
end subroutine ML_rotsymmetry_C
!
!
! define the symmetry of the rotational basis function
!
subroutine MLrotsymmetry_func_(J,K,tau,gamma,ideg)
!
integer(ik),intent(in) :: J,K,tau ! group operation
integer(ik),intent(out) :: gamma,ideg
!
if (verbose>=5) write(out,"(/'MLrotsymmetry_func/start')")
!
! trivial case of no symmetry
!
if (trim(molec%symmetry)=='C'.or.trim(molec%symmetry)=='C(M)') then
!
gamma = 1
ideg = 1
return
!
endif
!
select case(trim(molec%moltype))
case default