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general [2019/10/04 17:23] – change some headers admin | general [2023/11/07 12:40] (current) – mueller | ||
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- | ====== | + | ====== |
Last local (HSPM) modification: | Last local (HSPM) modification: | ||
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Some of the details of the program are described in | Some of the details of the program are described in | ||
- | | + | <alert type=" |
+ | H. M. Pickett, "The Fitting and Prediction of Vibration-Rotation Spectra with Spin Interactions," | ||
+ | </ | ||
===== Format of Quantum Numbers ===== | ===== Format of Quantum Numbers ===== | ||
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The length of the quantum number list is determined by the number of spins requested. | The length of the quantum number list is determined by the number of spins requested. | ||
The factoring of the Hamiltonian is determined by the parameter set. | The factoring of the Hamiltonian is determined by the parameter set. | ||
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===== Format of the '' | ===== Format of the '' | ||
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</ | </ | ||
- | ===== Coding of the Parameters ===== | + | ====== Coding of the Parameters |
- | ==== Parameter lines: IDPAR, PAR, ERRPAR / LABEL ==== | + | ===== Parameter lines: IDPAR, PAR, ERRPAR / LABEL ===== |
where IDPAR is a parameter identifier, PAR is the parameter value, ERRPAR is the parameter uncertainty, | where IDPAR is a parameter identifier, PAR is the parameter value, ERRPAR is the parameter uncertainty, | ||
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If IDPAR is less than zero the magnitude is taken. In SPFIT, the parameter value will be constrained to be a constant ratio of the preceding parameter value. In this way linear combinations of parameters can be fit as a unit. | If IDPAR is less than zero the magnitude is taken. In SPFIT, the parameter value will be constrained to be a constant ratio of the preceding parameter value. In this way linear combinations of parameters can be fit as a unit. | ||
- | ==== Format of the '' | + | ===== Format of the '' |
**line 1:** title | **line 1:** title | ||
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**NOTE:** Dipoles with SYM > 0 are assumed to be in units of Debye. Dipoles with SYM = 0 are assumed to be in units of a Bohr magneton. Dipoles which are even order in direction cosine or N are assumed to be imaginary, except between states with EWT1 = 1. Dipoles between states with EWT1 = (0,2), (2,0), and (2,2) are ignored, but the matrix elements are calculated using corresponding dipoles from states with EWT1 = 1 (see below). For ITYP = 7 or ITYP = 8, I1 is used for the Fourier order and not the spin type. The constant r is specified in the parameter set. The sign of the r parameter is used to designate a special symmetry for the Fourier series. If this sign is different for V1 and V2, then 0.5 is subtracted from the Fourier order. For example, if IDIP = 72012, the basic // | **NOTE:** Dipoles with SYM > 0 are assumed to be in units of Debye. Dipoles with SYM = 0 are assumed to be in units of a Bohr magneton. Dipoles which are even order in direction cosine or N are assumed to be imaginary, except between states with EWT1 = 1. Dipoles between states with EWT1 = (0,2), (2,0), and (2,2) are ignored, but the matrix elements are calculated using corresponding dipoles from states with EWT1 = 1 (see below). For ITYP = 7 or ITYP = 8, I1 is used for the Fourier order and not the spin type. The constant r is specified in the parameter set. The sign of the r parameter is used to designate a special symmetry for the Fourier series. If this sign is different for V1 and V2, then 0.5 is subtracted from the Fourier order. For example, if IDIP = 72012, the basic // | ||
</ | </ | ||
- | ==== Format of the '' | + | |
+ | ===== Format of the '' | ||
**[F13.4, 2F8.4, I2, F10.4, I3, I7, I4, 12I2]:** FREQ, ERR, LGINT, DR, ELO, GUP, TAG, QNFMT, QN | **[F13.4, 2F8.4, I2, F10.4, I3, I7, I4, 12I2]:** FREQ, ERR, LGINT, DR, ELO, GUP, TAG, QNFMT, QN | ||
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> QN(12) = Quantum numbers coded according to QNFMT. Upper state quanta start in character 1. Lower state quanta start in character 14. Unused quanta are blank, quanta whose magnitude is larger than 99 or smaller than –9 are shown with alphabetic characters or %%**%%. Quanta between –10 and –19 are shown as a0 through a9. Similarly, –20 is b0, etc., up to –259, which is shown as z9. Quanta between 100 and 109 are shown as A0 through A9. Similarly, 110 is B0, etc., up to 359, which is shown as Z9. | > QN(12) = Quantum numbers coded according to QNFMT. Upper state quanta start in character 1. Lower state quanta start in character 14. Unused quanta are blank, quanta whose magnitude is larger than 99 or smaller than –9 are shown with alphabetic characters or %%**%%. Quanta between –10 and –19 are shown as a0 through a9. Similarly, –20 is b0, etc., up to –259, which is shown as z9. Quanta between 100 and 109 are shown as A0 through A9. Similarly, 110 is B0, etc., up to 359, which is shown as Z9. | ||
- | ==== Format of the '' | + | ===== Format of the '' |
**[F15.4, E15.6, I5, 1X, 24A, I5]:** FREQ, DIPOLE, QNFMT, QN, ITEM | **[F15.4, E15.6, I5, 1X, 24A, I5]:** FREQ, DIPOLE, QNFMT, QN, ITEM | ||
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> ITEM = identifies number of dipole | > ITEM = identifies number of dipole | ||
- | ==== Format of the '' | + | ===== Format of the '' |
**energy output [2I5, 3F18.6, 6I3]:** IBLK, INDX, EGY, PMIX, ERR, QN | **energy output [2I5, 3F18.6, 6I3]:** IBLK, INDX, EGY, PMIX, ERR, QN | ||
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> QN(6) = Quantum numbers for the state | > QN(6) = Quantum numbers for the state | ||
- | ===== Special | + | ====== Special |
This program set will calculate a variety of interactions and transitions within a Hund's case(b) basis, including spin orbit interactions which change spin multiplicity. The operator N< | This program set will calculate a variety of interactions and transitions within a Hund's case(b) basis, including spin orbit interactions which change spin multiplicity. The operator N< | ||
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The extra factors of S in the definition of the spin-spin interaction parameter l, i. e. a spin-spin interaction 2 l ( S< | The extra factors of S in the definition of the spin-spin interaction parameter l, i. e. a spin-spin interaction 2 l ( S< | ||
- | ===== Special | + | ====== Special |
The // | The // | ||
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specifies c< | specifies c< | ||
- | ===== Installation Instructions ===== | + | ====== Installation Instructions |
The Makefile shows how the various files are to be linked. The programs have been tested with Microsoft Visual | The Makefile shows how the various files are to be linked. The programs have been tested with Microsoft Visual |