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| subroutine, public | ukrmol_interface_gbl::START_MPI |
| | This is used to start MPI in SWINTERF and HAMDIAG. In the serial integral code this is just a dummy routine that does nothing. More...
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| subroutine, public | ukrmol_interface_gbl::FINALIZE_MPI |
| | This is used to start MPI in SWINTERF and HAMDIAG. In the serial integral code this is just a dummy routine that does nothing. More...
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| subroutine | ukrmol_interface_gbl::unit_number_2_file_name (lu, file_name) |
| | Converts the integer number XXX corresponding to the fort.XXX unit into actual string 'fort.XXX'. More...
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| subroutine, public | ukrmol_interface_gbl::DESTROY_UKRMOLP () |
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| subroutine, public | ukrmol_interface_gbl::READ_UKRMOLP_BASIS (NFTINT) |
| | Reads-in the AO and MO basis sets from the fort file with a given number. More...
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| subroutine, public | ukrmol_interface_gbl::GET_GEOM (nnuc, cname, xnuc, ynuc, znuc, charge) |
| | Returns the nuclear data for the problem as contained in the molecular_orbital_basis object. More...
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| subroutine, public | ukrmol_interface_gbl::GET_NAME_SYM (name, no_sym, nob, nlmq) |
| | Returns the number of symmetries and some other basic parameters as obtained from the initialized object molecular_orbital_basis and property_integrals. More...
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| subroutine, public | ukrmol_interface_gbl::READ_UKRMOLP_INTS (nfte, nfti, lembf, nint1e, nint2e, nocsf, nfta, isymtp, nsym1, nob1, iposit, scalem, name, nalm, qmoln) |
| | This routine reads-in all one electron and two electron integrals needed for SCATCI calculations. It is an analogoue of the INTSIN routine from SCATCI. More...
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| subroutine, public | ukrmol_interface_gbl::READ_UKRMOLP_PROPERTY_INTS (NFTINT, IWRITE) |
| | Reads-in the basis sets and the property integrals. More...
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| real(kind=wp) function, public | ukrmol_interface_gbl::GET_INTEGRAL (a, b, c, d, positron_flag) |
| | Returns a one electron/positron integral (K+-V) or two-electron integral given the basis function indices and the positron flag. If c,d == 0 then the one electron/positron integral is returned. If positron_flag > 0 then the positronic one-particle integral (K-V) is returned. More...
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| real(kind=wp) function, public | ukrmol_interface_gbl::GET_KINETIC_ENERGY_INTEGRAL (a, b) |
| | Function to return the kinetic energy integral as these integrals are used in the calculation of BEB cross sections. More...
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| subroutine, public | ukrmol_interface_gbl::TMG_UKPLUS (mdel, block_data, no_blocks, nob, den, lden, prlmq, lmq, l, m, q) |
| | Multiplies the density matrix elements with the set of property integrals with (l,m) given by the linear index lmq = l*l+l+m+1. This routine may only be called following a call to READ_UKRMOLP_PROPERTY_INTS. We assume that this routine is called with the first call having lmq=1. This is needed for the index function initialization. The input values are: the wavefunction symmetry difference (mdel), the number of elements in the density matrix (lden), the property l,m,q sequence number (lmq) and the block data constructed in DENPROP/TMGP. The output are: the l,m,q values corresponding to lmq and the value for the electronic contribution to the property (prlmq). More...
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| subroutine, public | ukrmol_interface_gbl::construct_pintegrals (nftprop, iwrite, no_of_integrals, no_of_properties, nilmq, lp, mp, qp, property_name, nob, mob, mpob, inverted_indexv, xintegrals) |
| | This routine interfaces with CDENPROP. It transfers the necessary orbital data into the argument variables. Most importantly it transfers the property integrals and their indices. We use READ_UKRMOLP_PROPERTY_INTS to read the integrals from disk. CDENPROP uses GAUSPROP indexing of the property integrals. Therefore we need to make sure that the indices of the property integrals obtained using this code match the GAUSPROP indexing scheme. The principle of computing the indices here is to loop over all pairs of orbitals in the basis and for each pair calculate the pair index in the GAUSPROP style (index_ij). This index is then used to store in inverted_indexv(index_ij,property_lm) the index of the corresponding property integral which is stored in xintegrals. More...
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| subroutine, public | ukrmol_interface_gbl::write_molden_dyson_orbitals (dyson_orbitals, idyson_orbital_irrep, itarget_irrep, itarget_spin, dyson_orbital_norms) |
| | This routine takes the Dyson orbitals produced by CDENPROP and writes them out in the Molden file format along with the GTO basis set. The CDENPROP Dyson's are expressed as a linear combination of the target and continuum MOs. Additionally to producing the Molden file this routine always saves the complete set of Dyson orbitals (along with the AO basis set) into an object of orbital_data_obj type and then writes this to disk. This ensures that we always retain the full information about the Dyson orbitals (in case the AO basis contains high L that Molden cannot handle). The value of the R-matrix radius stored in 'options' is used to normalize the continuum functions to the R-matrix radius. These normalization coefficients are multiplied in with the orbital coefficients to produce the Molden file. The orbital coefficients saved in the UKRmol+ format are modified, too. Therefore when calculating the radial densities of the Dysons from the UKRmol+ file using the routine orbital_basis_data_objradial_charge_density the input value of rmat_radius for this routine must be set to a value .le. 0.0_cfp. See also orbital_basis_data_objradial_charge_density. More...
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| subroutine, public | ukrmol_interface_gbl::EVAL_AMPLITUDES (a, normalize_to_a) |
| | Calculates the orbital amplitudes and determines the channel information. The result is stored in the module private variables amplitudes,continuum_channels_m_l_irr for later use by UKP_PREAMP, UKP_READAMP. Call to this routine must be preceeded by calling e.g. READ_UKRMOLP_BASIS in order to initialize the molecular_orbital_basis object which performs the amplitude evaluation. More...
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| subroutine, public | ukrmol_interface_gbl::UKP_PREAMP (IRRCONT, IX, LCHL, MCHL, QCHL, NCH, MAXNMO) |
| | Transfers the channel angular and IRR numbers to the channel variables from SWINTERF. It is the equivalent of the PREAMP routine from SWINTERF. The call to this routine must be preceeded by call to EVAL_AMPLITUDES. More...
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| subroutine, public | ukrmol_interface_gbl::UKP_READAMP (WAMPS, NCHAN, IRRCHL, LCHL, MCHL, QCHL, NCONTCSF, MCONT, IPRINT) |
| | This routine transfers into WAMPS the R-matrix amplitudes for the orbitals. It is equivalent of the READAMP routine. Note that the orbital amplitudes are divided by sqrt(2). See the routine outerio/READRM routine and the equation for the R-matrix there. It implies that the 1/2 factor from the R-matrix formula is absorbed into the product of the two amplitudes in the summation over the R-matrix poles. Hence the factor 1/sqrt(2) by which the amplitudes must be multiplied. The call to this routine must be preceeded by call to UKP_PREAMP. More...
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