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few modif for HHG

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Abdallah Ammar 2024-03-07 07:34:59 +01:00
parent 8e2d2120b0
commit eaab1b8064
2 changed files with 50 additions and 0 deletions
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23
src/mol_properties/multi_s_dipole_moment.irp.f
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@ -91,3 +91,26 @@ BEGIN_PROVIDER [double precision, multi_s_dipole_moment, (N_states, N_states)]
enddo enddo
END_PROVIDER END_PROVIDER
! ---
BEGIN_PROVIDER [double precision, multi_s_x_dipole_moment_eigenvec, (N_states, N_states)]
&BEGIN_PROVIDER [double precision, multi_s_y_dipole_moment_eigenvec, (N_states, N_states)]
&BEGIN_PROVIDER [double precision, multi_s_z_dipole_moment_eigenvec, (N_states, N_states)]
&BEGIN_PROVIDER [double precision, multi_s_x_dipole_moment_eigenval, (N_states)]
&BEGIN_PROVIDER [double precision, multi_s_y_dipole_moment_eigenval, (N_states)]
&BEGIN_PROVIDER [double precision, multi_s_z_dipole_moment_eigenval, (N_states)]
implicit none
PROVIDE multi_s_x_dipole_moment multi_s_y_dipole_moment multi_s_z_dipole_moment
call lapack_diag(multi_s_x_dipole_moment_eigenval(1), multi_s_x_dipole_moment_eigenvec(1,1), multi_s_x_dipole_moment(1,1), N_states, N_states)
call lapack_diag(multi_s_y_dipole_moment_eigenval(1), multi_s_y_dipole_moment_eigenvec(1,1), multi_s_y_dipole_moment(1,1), N_states, N_states)
call lapack_diag(multi_s_z_dipole_moment_eigenval(1), multi_s_z_dipole_moment_eigenvec(1,1), multi_s_z_dipole_moment(1,1), N_states, N_states)
END_PROVIDER
! ---

27
src/utils/constants.include.F
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@ -18,3 +18,30 @@ double precision, parameter :: c_4_3 = 4.d0/3.d0
double precision, parameter :: c_1_3 = 1.d0/3.d0 double precision, parameter :: c_1_3 = 1.d0/3.d0
double precision, parameter :: sq_op5 = dsqrt(0.5d0) double precision, parameter :: sq_op5 = dsqrt(0.5d0)
double precision, parameter :: dlog_2pi = dlog(2.d0*dacos(-1.d0)) double precision, parameter :: dlog_2pi = dlog(2.d0*dacos(-1.d0))
! physical constants and units conversion factors
double precision, parameter :: k_boltzman_si = 1.38066d-23 ! K k^-1
double precision, parameter :: k_boltzman_au = 3.1667d-6 ! Hartree k^-1
double precision, parameter :: k_boltzman_m1_au = 315795.26d0 ! Hartree^-1 k
double precision, parameter :: bohr_radius_si = 0.529177d-10 ! m
double precision, parameter :: bohr_radius_cm = 0.529177d-8 ! cm
double precision, parameter :: bohr_radius_angs = 0.529177d0 ! Angstrom
double precision, parameter :: electronmass_si = 9.10953d-31 ! Kg
double precision, parameter :: electronmass_uma = 5.4858d-4 ! uma
double precision, parameter :: electronvolt_si = 1.6021892d-19 ! J
double precision, parameter :: uma_si = 1.66057d-27 ! Kg
double precision, parameter :: debye_si = 3.33564d-30 ! coulomb meter
double precision, parameter :: debye_au = 0.393427228d0 ! e * Bohr
double precision, parameter :: angstrom_to_au = 1.889727d0 ! au
double precision, parameter :: au_to_ohmcmm1 = 46000.0d0 ! (ohm cm)^-1
double precision, parameter :: au_to_kb = 294210.0d0 ! kbar
double precision, parameter :: au_to_eV = 27.211652d0
double precision, parameter :: uma_to_au = 1822.89d0
double precision, parameter :: au_to_terahertz = 2.4189d-5
double precision, parameter :: au_to_sec = 2.4189d-17
double precision, parameter :: au_to_fsec = 2.4189d-2
double precision, parameter :: Wcm2 = 3.5d16
double precision, parameter :: amconv = 1.66042d-24/9.1095d-28*0.5d0 ! mass conversion: a.m.u to a.u. (ry)
double precision, parameter :: uakbar = 147105.d0 ! pressure conversion from ry/(a.u)^3 to k