Functions/Subroutines | |
| subroutine | redirect_stdout_to_file (myrank, master_stdout) |
| This routine can be called only once. It redirects standard output into the file with name "stdout_file_name"//myrank where // stands for string concatenation and myrank is integer. The idea is that the mpi_mod module routine mpi_start redirects the standard output for each process into its own file by calling this routine with the rank of the process as argument. See also description of the parameters stdout_unit_base, stdout_unit_step. More... | |
| recursive subroutine | set_verbosity_level (level) |
| Reset the output verbosity. More... | |
Variables | |
| integer, protected | stdout = output_unit |
| unit for standard output. This value is set by the routine redirect_stdout_to_file but it can be done only once during the course of the program. Typically, the value of stdout will be chosen different for each rank (in case of MPI runs) so that each rank will use its own unit for std. output. This also ensures that no modifications in the code are needed concerning standard output. More... | |
| integer, parameter | stdin = input_unit |
| unit for standard input More... | |
| integer, parameter | stderr = error_unit |
| unit for standard error More... | |
| integer | devnull = output_unit |
| unit for null stream (to be reset in redirect_stdout_to_file) More... | |
| integer, parameter | char_len = character_storage_size |
| The size in bits of a character storage unit. More... | |
| integer | level1 = output_unit |
| Main standard output: representative summary of the most important data and workflow progress. More... | |
| integer | level2 = output_unit |
| Extended standard output: additional data that are mostly not of direct interest. More... | |
| integer | level3 = output_unit |
| Debug standard output: debugging-related output (subroutine entry/exit markers, shell data) More... | |
| character(len= *), parameter | stdout_file_name = "log_file." |
| Leading part of the file-name that will be used to collect standard output for each process. Each process gets its own file for standard output, e.g. "log_file.2" will contain standard output from MPI process with rank = 2. More... | |
| integer, parameter | stdout_unit_base = 10000 |
| The base number that will stand for the unit number for each processes's standard output (see mpi_mod). This number must be chosen large enough so it cannot collide with any other file units that may be open during the program run. More... | |
| integer, parameter | stdout_unit_step = 1 |
| Parameter used in redirect_stdout_to_file to compute the unit number for each processes's standard output: stdout = stdout_unit_base+myrank*stdout_unit_step This parameter allows to choose e.g. master's stdout to be unit 6 while the other processes will not interfere with any other fort units, e.g.: stdout_unit_base=6, stdout_unit_step=1000. More... | |
| integer, parameter | line_len = 207 |
| length of one line More... | |
| integer, parameter | len_ufmat = 11 |
| character(len_ufmat-2), parameter | fmat = 'formatted' |
| character(len_ufmat), parameter | ufmat = 'unformatted' |
| character(len=19), parameter | no_header = 'No header specified' |
| Default character string used for the int_input_outputname variable. More... | |
| integer, parameter | number_of_types_el_ints = 5 |
| How many different types of 1-electron integrals have been implemented so far: Overlap (1), Kinetic energy (2), Kinetic energy+Nuclear attraction (3), Nuclear attraction (4), property integrals (5). More... | |
| character(len= *), parameter | one_electron_ints = 'One electron integrals' |
| Character parameters used by the method l_mol_basismolecular_integrals to identify the type of molecular integral requested. These headers are used by the user to request the specific integral. More... | |
| character(len= *), parameter | overlap_ints = 'Overlap integrals' |
| character(len= *), parameter | kinetic_ints = 'Kinetic energy integrals' |
| character(len= *), parameter | property_ints = 'Property integrals' |
| character(len= *), parameter | nuc_rep_att_ints = 'Nuclear attraction integrals' |
| character(len= *), parameter | one_elham = 'One electron Hamiltonian integrals' |
| character(len= *), parameter | two_el_ints = 'Two-electron integrals' |
| character(len= *), parameter | two_el_ints_prefetched = 'Prefetched two-electron integrals' |
| character(len= *), parameter | one_p_sym_ints = 'One-particle AO->MO transformed integrals for symmetric operators' |
| character(len= *), parameter | two_p_sym_ints = 'Two-particle AO->MO transformed integrals for symmetric operators' |
| character(len= *), parameter | ijkl_indices_header = 'ijkl indices' |
| character(line_len), parameter | data_file_obj_id_10 = 'DATA FILE version 1.0' |
| Character string present on the first line of a file which identifies the file as readable by the data_file_obj object. The length of this string must be line_len since that length is used in the data_file module when reading the header from the file. More... | |
| character(line_len), parameter | data_file_obj_id_11 = 'DATA FILE version 1.1' |
| character(line_len), parameter | data_file_obj_id = data_file_obj_id_11 |
| integer, parameter | orbs_line = 6 |
| Number of molecular orbitals for which orbital coefficients will be printed on one line by the routine molecular_orbital_basis_objprint_orbitals. More... | |
| integer, parameter | max_contr_len = 20 |
| Maximum allowed number of contraction coefficients defining the contracted GTO function. This parameter can be increased/decreased as needed. It is used throught the program to define dimensions of some arrays. More... | |
| integer, parameter | fit_order = 2 |
| The coefficients below are coefficients in the fit: mmax(T) = -18.206_cfp + 0.42734_cfp*T + 0.00075795_cfp*T**2 This fit was obtained using Mathematica and estimates, for each T, the maximum value of m for which Fm(T) can be calculated using the ASYMPTOTIC formula to full double precision accuracy rel. error .le. 10^(-15)). Fm(T) is the Boys function. The values are stored in single precision since that is enough to calculate mmax(T) with high enough accuracy sufficient for the estimate. More... | |
| real(kind=cfp), dimension(1:fit_order+1), parameter | wp_fit_terms = (/-18.206_cfp,0.42734_cfp,0.00075795_cfp/) |
| real(kind=cfp), dimension(1:fit_order+1), parameter | ep_fit_terms = (/-21.408_cfp,0.19460_cfp,0.00093852_cfp/) |
| The same as above (ASYMPTOTIC formula limit) but this time for full quadruple precision of Fm(T). More... | |
| real(kind=cfp), dimension(1:fit_order+1), parameter | wp_fit_terms_up = (/-18.561_cfp,0.3748_cfp,0.00088246_cfp/) |
| The same as above but this time for the UPWARD recursion to full double precision accuracy. More... | |
| real(kind=cfp), dimension(1:fit_order+1), parameter | ep_fit_terms_up = (/-19.331_cfp,0.14211_cfp,0.00106170_cfp/) |
| The same as above (UPWARD recursion formula limit) but this time for full quadruple precision of Fm(T). More... | |
| real(kind=cfp), parameter | boys_tol = epsilon(1.0_cfp) |
| Convergence parameter for the calculation of the Boys function using boys_function. The convergence is chosen as the machine epsilon for real(kind=cfp) reals. More... | |
| real(kind=ep1), parameter | boys_tol_qprec = epsilon(1.0_ep1) |
| Convergence parameter for the calculation of the Boys function using boys_function. We need to define the quad precision separately due to the routine boys_function_quad which is explicitly written in quad precision. More... | |
| real(kind=cfp), parameter | boys_f_dprec_asym_thr = 60.0_cfp |
| Default value of Tmax which is used in init_boys to precalculate Fm(T) on the grid of T and m values. T=60 corresponds to the value for which, in double precision, the Boys function is calculated using the series expansion to full double precision for mmax=24. The corresponding value of T for quad precision is T=140. This parameter can be varied at will - it has only a minor effect on efficiency of the Taylor-based evaluation of Fm(T). More... | |
| integer, parameter | mmax = 24 |
| Default value of mmax for which is used in cgto_hgp to precalculate Fm(T) on the grid of T and m values. The minimum value of mmax is 4*L, where L is the maximum GTO L used in the calculations. The rest of the Boys function parameters have been set-up to give fully accurate results for m up to mmax=100. The value 24 below is just a sensible value that will be enough for most calculations. If the integral algorithm fails complaining that mmax is too small then set it here to the value at least 4*L where is the maximum L in your GTO atomic basis. More... | |
| real(kind=cfp), parameter | boys_f_grid_step_wp = 0.1_cfp |
| Step in T in the grid of values of Fm(T) calculated for Taylor-expansion based evaluation of the Boys function for double precision calculations. More... | |
| real(kind=cfp), parameter | boys_f_grid_step_ep = 0.01_cfp |
| Step in T in the grid of values of Fm(T) calculated for Taylor-expansion based evaluation of the Boys function for quad precision calculations. More... | |
| integer, parameter | imax_wp = 140 |
| Empirically found value for the largest power of T required to calculate the Boys function \(F_{m}(T)\) for \(T=0,\dots,60\) and \(m=0,\dots,24\) with the accuracy epsilon(1.0_wp). More... | |
| integer, parameter | imax_ep = 340 |
| The same as imax_wp but for quad precision result. More... | |
| integer, parameter | taylor_k_wp = 8 |
| Order of the Taylor expansion for Taylor-expansion-based evaluation of the Boys function Fm(T) for double precision calculations. More... | |
| integer, parameter | taylor_k_ep = 10 |
| Order of the Taylor expansion for Taylor-expansion-based evaluation of the Boys function Fm(T) for quad precision calculations. More... | |
| real(kind=cfp), parameter | int_rel_prec = 10**(-(precision(cfp_dummy)-5.0_cfp)) |
| Molecular integrals with relative precision last than or equal to this value will trigger an error. This parameter is used only as a default in integral_optionsprec, so this parameter can be effectively adjusted on run-time. More... | |
| real(kind=cfp), parameter | int_del_thr = 10**(-(precision(cfp_dummy)-4.0_cfp)) |
| Molecular integrals (contracted) smaller than this value will be neglected. Similarly to int_rel_prec this value is used only as a sensible default in integral_optionstol. More... | |
| real(kind=cfp), parameter | thrs_symm_ortho = 10**(-(precision(cfp_dummy)-9.0_cfp)) |
| Maximum allowed value for a cross overlap of two orbitals after the symmetric orthogonalization has been performed. More... | |
| real(kind=cfp), parameter | thrs_gs_ortho = 10**(-(precision(cfp_dummy)-5.0_cfp)) |
| Maximum allowed value for a cross overlap of two orbitals after the Gramm-Schmidt orthogonalization has been performed. More... | |
| real(kind=cfp), parameter | thrs_cf_sym_ortho_trans = 10**(-(precision(cfp_dummy)-5.0_cfp)) |
| Coefficients in the transformation matrix for the symmetric orthogonalization smaller than this value will be neglected. More... | |
| real(kind=cfp), parameter | thrs_lin_dep_gs_ortho = 10**(-(precision(cfp_dummy)-8.0_cfp)) |
| Threshold value for self-overlap of an orbital (before normalization) for the Gramm-Schmidt orthogonalization. If an orbital has a self-overlap (before normalization) smaller than this value then we assume that linear dependency in the orbital basis is present. In other words we decide that self-overlaps smaller than this value would lead to numerical problems. More... | |
| real(kind=cfp), parameter | thrs_orb_cf = 10**(-(precision(cfp_dummy)-3.0_cfp)) |
| Threshold for magnitude of final orbital coefficients as used by molecular_orbital_basis_objdelete_small_coefficients. More... | |
| integer, parameter | i_min_sparse = 10000 |
| The minimum number of elements to allocate for the gather part in the routine finalize_two_electron_integrals_sparse. More... | |
| real(kind=cfp), parameter | epsabs = 10**(-(precision(cfp_dummy)-5.0_cfp)) |
| Absolute precision for the numerical quadrature routine dqags. More... | |
| real(kind=cfp), parameter | epsrel = 10**(-(precision(cfp_dummy)-5.0_cfp)) |
| Relative precision for the numerical quadrature routine dqags. More... | |
| integer, parameter | limit = 1000 |
| Determines the maximum number of subintervals in the partition of the given integration interval in dqags. More... | |
| integer, parameter | lenw = 4*LIMIT |
| Dimensioning parameter for dqags. More... | |
| integer, parameter | max_epstab = 152 |
| Dimensioning parameter in DQELG which controls the maximum length of the vector that can be extrapolated. The original SLATEC routine used 52. More... | |
| integer, dimension(8, 8), parameter | abel_prod_tab =RESHAPE( (/ 1,2,3,4,5,6,7,8, 2,1,4,3,6,5,8,7, 3,4,1,2,7,8,5,6, 4,3,2,1,8,7,6,5, 5,6,7,8,1,2,3,4, 6,5,8,7,2,1,4,3, 7,8,5,6,3,4,1,2, 8,7,6,5,4,3,2,1 /), (/8,8/) ) |
| Multiplication table for Abelian point groups. More... | |
| integer, parameter | c1_id = 1 |
| Numerical identifier of the C1 point group-symmetry. More... | |
| integer, parameter | cs_id = 2 |
| Numerical identifier of the Cs point group-symmetry. More... | |
| integer, parameter | c2_id = 3 |
| Numerical identifier of the C2 point group-symmetry. More... | |
| integer, parameter | ci_id = 4 |
| Numerical identifier of the Ci point group-symmetry. More... | |
| integer, parameter | c2v_id = 5 |
| Numerical identifier of the C2v point group-symmetry. More... | |
| integer, parameter | c2h_id = 6 |
| Numerical identifier of the C2h point group-symmetry. More... | |
| integer, parameter | d2_id = 7 |
| Numerical identifier of the D2 point group-symmetry. More... | |
| integer, parameter | d2h_id = 8 |
| Numerical identifier of the D2h point group-symmetry. More... | |
| integer, parameter | nuc_nam_len = 2 |
| Length of the character variable 'name' in the nucleus_type object. More... | |
| character(len=nuc_nam_len) | nam_scattering_centre = 'sc' |
| Name of the scattering centre. More... | |
| integer, parameter | id_scattering_centre = 0 |
| ID assigned to the scattering centre. Do not change this value. More... | |
| integer, parameter | sym_op_nam_len = 3 |
| Length of the character variable sym_op specifying the symmetry operation in the geometry_obj object. More... | |
| character(len=sym_op_nam_len), dimension(4), parameter | c2v_names = (/'A1','B1','B2','A2'/) |
| Names and order of IRR for C2v point group. Molpro order. More... | |
| integer, dimension(4, 2), parameter | c2v_char_tab =RESHAPE( (/ 1, 1,-1,-1, 1,-1, 1,-1 /), (/4,2/) ) |
| s_v, s_vp symmetry elements. Atkins, Tables for Group theory. More... | |
| character(len=sym_op_nam_len), dimension(8), parameter | d2h_names = (/'Ag ','B3u','B2u','B1g','B1u','B2g','B3g','Au '/) |
| Names and order of IRR for D2h point group. Molpro order. More... | |
| integer, dimension(8, 3), parameter | d2h_char_tab =RESHAPE( (/ 1, 1, 1, 1,-1,-1,-1,-1, 1, 1,-1,-1, 1, 1,-1,-1, 1,-1, 1,-1, 1,-1, 1,-1 /), (/8,3/) ) |
| s_3, s_2, s_1 symmetry elements. Atkins, Tables for Group theory. More... | |
| character(len=sym_op_nam_len), dimension(4), parameter | c2h_names = (/'Ag','Au','Bu','Bg'/) |
| Names and order of IRR for C2h point group. Molpro order. More... | |
| integer, dimension(4, 3), parameter | c2h_char_tab =RESHAPE( (/ 1, 1,-1,-1, 1,-1,-1, 1, 1,-1, 1,-1 /), (/4,3/) ) |
| c2, c_i, s_h symmetry elements. Atkins, Tables for Group theory. More... | |
| character(len=sym_op_nam_len), dimension(4), parameter | d2_names = (/'A ','B3','B2','B1'/) |
| Names and order of IRR for D2 point group. Molpro order. More... | |
| integer, dimension(4, 2), parameter | d2_char_tab =RESHAPE( (/ 1,-1, 1,-1, 1, 1,-1,-1 /), (/4,2/) ) |
| c2_2, c2_1 symmetry elements. Atkins, Tables for Group theory. More... | |
| character(len=sym_op_nam_len), dimension(2), parameter | c2_names = (/'A','B'/) |
| Names and order of IRR for C2 point group. Molpro order. More... | |
| integer, dimension(2, 1), parameter | c2_char_tab =RESHAPE( (/ 1,-1 /), (/2,1/) ) |
| c2 symmetry element. Atkins, Tables for Group theory. More... | |
| character(len=sym_op_nam_len), dimension(2), parameter | cs_names = (/'Ap ','App'/) |
| Names and order of IRR for Cs point group. Molpro order. More... | |
| integer, dimension(2, 1), parameter | cs_char_tab =RESHAPE( (/ 1,-1 /), (/2,1/) ) |
| s_h symmetry element. Atkins, Tables for Group theory. More... | |
| character(len=sym_op_nam_len), dimension(2), parameter | ci_names = (/'Ag','Au'/) |
| Names and order of IRR for Ci point group. Molpro order. More... | |
| integer, dimension(2, 1), parameter | ci_char_tab =RESHAPE( (/ 1,-1 /), (/2,1/) ) |
| c_i symmetry element. Atkins, Tables for Group theory. More... | |
| character(len=sym_op_nam_len), dimension(1), parameter | c1_names = (/'A'/) |
| IRR for Ci point group. Molpro order. More... | |
| integer, dimension(1, 1), parameter | c1_char_tab =RESHAPE( (/ 1 /), (/1,1/) ) |
| Idetity symmetry element. Atkins, Tables for Group theory. More... | |
| character(len=sym_op_nam_len), dimension(8, 8), parameter | pg_irr_names = RESHAPE ((/'A ',' ',' ',' ',' ',' ',' ',' ', "A' ",'A" ',' ',' ',' ',' ',' ',' ', 'A ','B ',' ',' ',' ',' ',' ',' ', 'Ag ','Au ',' ',' ',' ',' ',' ',' ', 'A1 ','B1 ','B2 ','A2 ',' ',' ',' ',' ', 'Ag ','Au ','Bu ','Bg ',' ',' ',' ',' ', 'A ','B3 ','B2 ','B1 ',' ',' ',' ',' ', 'Ag ','B3u','B2u','B1g','B1u','B2g','B3g','Au '/), (/8,8/)) |
| Combined irreducible representation labels used in Psi4 Molden files. More... | |
| real(kind=cfp), parameter | y_lm_size_threshold = 100.0_cfp |
| If it is requested that the Y_lm functions (evaluated by eval_BTO_CGTO_Y_lm) are saved to disk then all Y_lm with size (in MiB) greater than this value will be saved to disk. If you want to save all Y_lm regardless of their size then set this parameter to 0.0_cfp. More... | |
| integer, parameter | mib = 1048576 |
| Number of bytes in one Mib. More... | |
| integer, parameter | cache_line_size = 64 |
| Cache line size (bytes). More... | |
| integer, parameter | tile = 64 |
| Tile size used for cache blocking. This is derived from cacheline size. More... | |
| real(kind=cfp), dimension(103), parameter | amass = (/ 1.0078246_cfp, 4.002601_cfp, 7.01600_cfp, 9.01218_cfp, 11.009307_cfp, 12.000000_cfp, 14.0030738_cfp, 15.9949141_cfp, 18.9984022_cfp, 19.992441_cfp, 22.9898_cfp, 23.98504_cfp, 26.98153_cfp, 27.976929_cfp, 30.973764_cfp, 31.9720727_cfp, 34.9688531_cfp, 39.962386_cfp, 38.96371_cfp, 39.96259_cfp, 44.95592_cfp, 48._cfp, 50.9440_cfp, 51.9405_cfp, 54.9380_cfp, 55.9349_cfp, 58.9332_cfp, 57.9353_cfp, 62.9296_cfp, 63.9291_cfp, 68.9257_cfp, 73.9219_cfp, 74.9216_cfp, 79.9165_cfp, 78.91839_cfp, 83.91151_cfp, 84.9117_cfp, 87.9056_cfp, 88.9059_cfp, 89.9043_cfp, 92.9060_cfp, 97.9055_cfp, 98._cfp, 101.9037_cfp, 102.9048_cfp, 107.90389_cfp, 106.90509_cfp, 113.9036_cfp, 114.9041_cfp, 120._cfp, 120.9038_cfp, 129.9067_cfp, 126.90466_cfp, 131.90416_cfp, 132.9051_cfp, 137.9050_cfp, 138.9061_cfp, 139.9053_cfp, 140.9074_cfp, 141.9075_cfp, 145._cfp, 151.9195_cfp, 152.9209_cfp, 157.9241_cfp, 159.9250_cfp, 163.9288_cfp, 164.9303_cfp, 165.9304_cfp, 168.9344_cfp, 173.9390_cfp, 174.9409_cfp, 179.9468_cfp, 180.9480_cfp, 183.9510_cfp, 186.9560_cfp, 192._cfp, 192.9633_cfp, 194.9648_cfp, 196.9666_cfp, 201.970625_cfp, 204.9745_cfp, 207.9766_cfp, 208.9804_cfp, 209._cfp, 210._cfp, 222._cfp, 223._cfp, 226._cfp, 227._cfp, 232._cfp, 231._cfp, 238._cfp, 237._cfp, 244._cfp, 243._cfp, 247._cfp, 247._cfp, 251._cfp, 252._cfp, 257._cfp, 258._cfp, 259._cfp, 260._cfp /) |
| Masses of the elements in the periodic table. Taken from DENPROP. More... | |
Function/Subroutine Documentation
◆ redirect_stdout_to_file()
| subroutine const_gbl::redirect_stdout_to_file | ( | integer, intent(in) | myrank, |
| logical, intent(in), optional | master_stdout | ||
| ) |
This routine can be called only once. It redirects standard output into the file with name "stdout_file_name"//myrank where // stands for string concatenation and myrank is integer. The idea is that the mpi_mod module routine mpi_start redirects the standard output for each process into its own file by calling this routine with the rank of the process as argument. See also description of the parameters stdout_unit_base, stdout_unit_step.
◆ set_verbosity_level()
| recursive subroutine const_gbl::set_verbosity_level | ( | integer, intent(in), optional | level | ) |
Reset the output verbosity.
- Date
- 2020
Adjust the output verbosity of the library. The known levels are 1 to 4. Setting the level to 0 will turn off all optional output. Setting the level to 4 and higher will make the library print maximum information. Specifying the level is optional; without any argument given, this subroutine will reset the verbosity to its default level, which is 1.
Variable Documentation
◆ abel_prod_tab
| integer, dimension(8,8), parameter const_gbl::abel_prod_tab =RESHAPE( (/ 1,2,3,4,5,6,7,8, 2,1,4,3,6,5,8,7, 3,4,1,2,7,8,5,6, 4,3,2,1,8,7,6,5, 5,6,7,8,1,2,3,4, 6,5,8,7,2,1,4,3, 7,8,5,6,3,4,1,2, 8,7,6,5,4,3,2,1 /), (/8,8/) ) |
Multiplication table for Abelian point groups.
◆ amass
| real(kind=cfp), dimension(103), parameter const_gbl::amass = (/ 1.0078246_cfp, 4.002601_cfp, 7.01600_cfp, 9.01218_cfp, 11.009307_cfp, 12.000000_cfp, 14.0030738_cfp, 15.9949141_cfp, 18.9984022_cfp, 19.992441_cfp, 22.9898_cfp, 23.98504_cfp, 26.98153_cfp, 27.976929_cfp, 30.973764_cfp, 31.9720727_cfp, 34.9688531_cfp, 39.962386_cfp, 38.96371_cfp, 39.96259_cfp, 44.95592_cfp, 48._cfp, 50.9440_cfp, 51.9405_cfp, 54.9380_cfp, 55.9349_cfp, 58.9332_cfp, 57.9353_cfp, 62.9296_cfp, 63.9291_cfp, 68.9257_cfp, 73.9219_cfp, 74.9216_cfp, 79.9165_cfp, 78.91839_cfp, 83.91151_cfp, 84.9117_cfp, 87.9056_cfp, 88.9059_cfp, 89.9043_cfp, 92.9060_cfp, 97.9055_cfp, 98._cfp, 101.9037_cfp, 102.9048_cfp, 107.90389_cfp, 106.90509_cfp, 113.9036_cfp, 114.9041_cfp, 120._cfp, 120.9038_cfp, 129.9067_cfp, 126.90466_cfp, 131.90416_cfp, 132.9051_cfp, 137.9050_cfp, 138.9061_cfp, 139.9053_cfp, 140.9074_cfp, 141.9075_cfp, 145._cfp, 151.9195_cfp, 152.9209_cfp, 157.9241_cfp, 159.9250_cfp, 163.9288_cfp, 164.9303_cfp, 165.9304_cfp, 168.9344_cfp, 173.9390_cfp, 174.9409_cfp, 179.9468_cfp, 180.9480_cfp, 183.9510_cfp, 186.9560_cfp, 192._cfp, 192.9633_cfp, 194.9648_cfp, 196.9666_cfp, 201.970625_cfp, 204.9745_cfp, 207.9766_cfp, 208.9804_cfp, 209._cfp, 210._cfp, 222._cfp, 223._cfp, 226._cfp, 227._cfp, 232._cfp, 231._cfp, 238._cfp, 237._cfp, 244._cfp, 243._cfp, 247._cfp, 247._cfp, 251._cfp, 252._cfp, 257._cfp, 258._cfp, 259._cfp, 260._cfp /) |
Masses of the elements in the periodic table. Taken from DENPROP.
- Warning
- The masses of some elements (e.g. Boron) are way off from the NIST values!
◆ boys_f_dprec_asym_thr
| real(kind=cfp), parameter const_gbl::boys_f_dprec_asym_thr = 60.0_cfp |
Default value of Tmax which is used in init_boys to precalculate Fm(T) on the grid of T and m values. T=60 corresponds to the value for which, in double precision, the Boys function is calculated using the series expansion to full double precision for mmax=24. The corresponding value of T for quad precision is T=140. This parameter can be varied at will - it has only a minor effect on efficiency of the Taylor-based evaluation of Fm(T).
◆ boys_f_grid_step_ep
| real(kind=cfp), parameter const_gbl::boys_f_grid_step_ep = 0.01_cfp |
Step in T in the grid of values of Fm(T) calculated for Taylor-expansion based evaluation of the Boys function for quad precision calculations.
◆ boys_f_grid_step_wp
| real(kind=cfp), parameter const_gbl::boys_f_grid_step_wp = 0.1_cfp |
Step in T in the grid of values of Fm(T) calculated for Taylor-expansion based evaluation of the Boys function for double precision calculations.
◆ boys_tol
| real(kind=cfp), parameter const_gbl::boys_tol = epsilon(1.0_cfp) |
Convergence parameter for the calculation of the Boys function using boys_function. The convergence is chosen as the machine epsilon for real(kind=cfp) reals.
◆ boys_tol_qprec
| real(kind=ep1), parameter const_gbl::boys_tol_qprec = epsilon(1.0_ep1) |
Convergence parameter for the calculation of the Boys function using boys_function. We need to define the quad precision separately due to the routine boys_function_quad which is explicitly written in quad precision.
◆ c1_char_tab
| integer, dimension(1,1), parameter const_gbl::c1_char_tab =RESHAPE( (/ 1 /), (/1,1/) ) |
Idetity symmetry element. Atkins, Tables for Group theory.
◆ c1_id
| integer, parameter const_gbl::c1_id = 1 |
Numerical identifier of the C1 point group-symmetry.
◆ c1_names
| character(len=sym_op_nam_len), dimension(1), parameter const_gbl::c1_names = (/'A'/) |
IRR for Ci point group. Molpro order.
◆ c2_char_tab
| integer, dimension(2,1), parameter const_gbl::c2_char_tab =RESHAPE( (/ 1,-1 /), (/2,1/) ) |
c2 symmetry element. Atkins, Tables for Group theory.
◆ c2_id
| integer, parameter const_gbl::c2_id = 3 |
Numerical identifier of the C2 point group-symmetry.
◆ c2_names
| character(len=sym_op_nam_len), dimension(2), parameter const_gbl::c2_names = (/'A','B'/) |
Names and order of IRR for C2 point group. Molpro order.
◆ c2h_char_tab
| integer, dimension(4,3), parameter const_gbl::c2h_char_tab =RESHAPE( (/ 1, 1,-1,-1, 1,-1,-1, 1, 1,-1, 1,-1 /), (/4,3/) ) |
c2, c_i, s_h symmetry elements. Atkins, Tables for Group theory.
◆ c2h_id
| integer, parameter const_gbl::c2h_id = 6 |
Numerical identifier of the C2h point group-symmetry.
◆ c2h_names
| character(len=sym_op_nam_len), dimension(4), parameter const_gbl::c2h_names = (/'Ag','Au','Bu','Bg'/) |
Names and order of IRR for C2h point group. Molpro order.
◆ c2v_char_tab
| integer, dimension(4,2), parameter const_gbl::c2v_char_tab =RESHAPE( (/ 1, 1,-1,-1, 1,-1, 1,-1 /), (/4,2/) ) |
s_v, s_vp symmetry elements. Atkins, Tables for Group theory.
◆ c2v_id
| integer, parameter const_gbl::c2v_id = 5 |
Numerical identifier of the C2v point group-symmetry.
◆ c2v_names
| character(len=sym_op_nam_len), dimension(4), parameter const_gbl::c2v_names = (/'A1','B1','B2','A2'/) |
Names and order of IRR for C2v point group. Molpro order.
◆ cache_line_size
| integer, parameter const_gbl::cache_line_size = 64 |
Cache line size (bytes).
◆ char_len
| integer, parameter const_gbl::char_len = character_storage_size |
The size in bits of a character storage unit.
◆ ci_char_tab
| integer, dimension(2,1), parameter const_gbl::ci_char_tab =RESHAPE( (/ 1,-1 /), (/2,1/) ) |
c_i symmetry element. Atkins, Tables for Group theory.
◆ ci_id
| integer, parameter const_gbl::ci_id = 4 |
Numerical identifier of the Ci point group-symmetry.
◆ ci_names
| character(len=sym_op_nam_len), dimension(2), parameter const_gbl::ci_names = (/'Ag','Au'/) |
Names and order of IRR for Ci point group. Molpro order.
◆ cs_char_tab
| integer, dimension(2,1), parameter const_gbl::cs_char_tab =RESHAPE( (/ 1,-1 /), (/2,1/) ) |
s_h symmetry element. Atkins, Tables for Group theory.
◆ cs_id
| integer, parameter const_gbl::cs_id = 2 |
Numerical identifier of the Cs point group-symmetry.
◆ cs_names
| character(len=sym_op_nam_len), dimension(2), parameter const_gbl::cs_names = (/'Ap ','App'/) |
Names and order of IRR for Cs point group. Molpro order.
◆ d2_char_tab
| integer, dimension(4,2), parameter const_gbl::d2_char_tab =RESHAPE( (/ 1,-1, 1,-1, 1, 1,-1,-1 /), (/4,2/) ) |
c2_2, c2_1 symmetry elements. Atkins, Tables for Group theory.
◆ d2_id
| integer, parameter const_gbl::d2_id = 7 |
Numerical identifier of the D2 point group-symmetry.
◆ d2_names
| character(len=sym_op_nam_len), dimension(4), parameter const_gbl::d2_names = (/'A ','B3','B2','B1'/) |
Names and order of IRR for D2 point group. Molpro order.
◆ d2h_char_tab
| integer, dimension(8,3), parameter const_gbl::d2h_char_tab =RESHAPE( (/ 1, 1, 1, 1,-1,-1,-1,-1, 1, 1,-1,-1, 1, 1,-1,-1, 1,-1, 1,-1, 1,-1, 1,-1 /), (/8,3/) ) |
s_3, s_2, s_1 symmetry elements. Atkins, Tables for Group theory.
◆ d2h_id
| integer, parameter const_gbl::d2h_id = 8 |
Numerical identifier of the D2h point group-symmetry.
◆ d2h_names
| character(len=sym_op_nam_len), dimension(8), parameter const_gbl::d2h_names = (/'Ag ','B3u','B2u','B1g','B1u','B2g','B3g','Au '/) |
Names and order of IRR for D2h point group. Molpro order.
◆ data_file_obj_id
| character(line_len), parameter const_gbl::data_file_obj_id = data_file_obj_id_11 |
◆ data_file_obj_id_10
| character(line_len), parameter const_gbl::data_file_obj_id_10 = 'DATA FILE version 1.0' |
Character string present on the first line of a file which identifies the file as readable by the data_file_obj object. The length of this string must be line_len since that length is used in the data_file module when reading the header from the file.
◆ data_file_obj_id_11
| character(line_len), parameter const_gbl::data_file_obj_id_11 = 'DATA FILE version 1.1' |
◆ devnull
| integer const_gbl::devnull = output_unit |
unit for null stream (to be reset in redirect_stdout_to_file)
◆ ep_fit_terms
| real(kind=cfp), dimension(1:fit_order+1), parameter const_gbl::ep_fit_terms = (/-21.408_cfp,0.19460_cfp,0.00093852_cfp/) |
The same as above (ASYMPTOTIC formula limit) but this time for full quadruple precision of Fm(T).
◆ ep_fit_terms_up
| real(kind=cfp), dimension(1:fit_order+1), parameter const_gbl::ep_fit_terms_up = (/-19.331_cfp,0.14211_cfp,0.00106170_cfp/) |
The same as above (UPWARD recursion formula limit) but this time for full quadruple precision of Fm(T).
◆ epsabs
| real(kind=cfp), parameter const_gbl::epsabs = 10**(-(precision(cfp_dummy)-5.0_cfp)) |
Absolute precision for the numerical quadrature routine dqags.
◆ epsrel
| real(kind=cfp), parameter const_gbl::epsrel = 10**(-(precision(cfp_dummy)-5.0_cfp)) |
Relative precision for the numerical quadrature routine dqags.
◆ fit_order
| integer, parameter const_gbl::fit_order = 2 |
The coefficients below are coefficients in the fit: mmax(T) = -18.206_cfp + 0.42734_cfp*T + 0.00075795_cfp*T**2 This fit was obtained using Mathematica and estimates, for each T, the maximum value of m for which Fm(T) can be calculated using the ASYMPTOTIC formula to full double precision accuracy rel. error .le. 10^(-15)). Fm(T) is the Boys function. The values are stored in single precision since that is enough to calculate mmax(T) with high enough accuracy sufficient for the estimate.
◆ fmat
| character(len_ufmat-2), parameter const_gbl::fmat = 'formatted' |
◆ i_min_sparse
| integer, parameter const_gbl::i_min_sparse = 10000 |
The minimum number of elements to allocate for the gather part in the routine finalize_two_electron_integrals_sparse.
◆ id_scattering_centre
| integer, parameter const_gbl::id_scattering_centre = 0 |
ID assigned to the scattering centre. Do not change this value.
◆ ijkl_indices_header
| character(len=*), parameter const_gbl::ijkl_indices_header = 'ijkl indices' |
◆ imax_ep
| integer, parameter const_gbl::imax_ep = 340 |
The same as imax_wp but for quad precision result.
◆ imax_wp
| integer, parameter const_gbl::imax_wp = 140 |
Empirically found value for the largest power of T required to calculate the Boys function \(F_{m}(T)\) for \(T=0,\dots,60\) and \(m=0,\dots,24\) with the accuracy epsilon(1.0_wp).
◆ int_del_thr
| real(kind=cfp), parameter const_gbl::int_del_thr = 10**(-(precision(cfp_dummy)-4.0_cfp)) |
Molecular integrals (contracted) smaller than this value will be neglected. Similarly to int_rel_prec this value is used only as a sensible default in integral_optionstol.
◆ int_rel_prec
| real(kind=cfp), parameter const_gbl::int_rel_prec = 10**(-(precision(cfp_dummy)-5.0_cfp)) |
Molecular integrals with relative precision last than or equal to this value will trigger an error. This parameter is used only as a default in integral_optionsprec, so this parameter can be effectively adjusted on run-time.
- Warning
- Not all integral calculation routines are necessarily using this parameter.
◆ kinetic_ints
| character(len=*), parameter const_gbl::kinetic_ints = 'Kinetic energy integrals' |
◆ len_ufmat
| integer, parameter const_gbl::len_ufmat = 11 |
◆ lenw
| integer, parameter const_gbl::lenw = 4*LIMIT |
Dimensioning parameter for dqags.
◆ level1
| integer const_gbl::level1 = output_unit |
Main standard output: representative summary of the most important data and workflow progress.
◆ level2
| integer const_gbl::level2 = output_unit |
Extended standard output: additional data that are mostly not of direct interest.
◆ level3
| integer const_gbl::level3 = output_unit |
Debug standard output: debugging-related output (subroutine entry/exit markers, shell data)
◆ limit
| integer, parameter const_gbl::limit = 1000 |
Determines the maximum number of subintervals in the partition of the given integration interval in dqags.
◆ line_len
| integer, parameter const_gbl::line_len = 207 |
length of one line
◆ max_contr_len
| integer, parameter const_gbl::max_contr_len = 20 |
Maximum allowed number of contraction coefficients defining the contracted GTO function. This parameter can be increased/decreased as needed. It is used throught the program to define dimensions of some arrays.
◆ max_epstab
| integer, parameter const_gbl::max_epstab = 152 |
Dimensioning parameter in DQELG which controls the maximum length of the vector that can be extrapolated. The original SLATEC routine used 52.
◆ mib
| integer, parameter const_gbl::mib = 1048576 |
Number of bytes in one Mib.
◆ mmax
| integer, parameter const_gbl::mmax = 24 |
Default value of mmax for which is used in cgto_hgp to precalculate Fm(T) on the grid of T and m values. The minimum value of mmax is 4*L, where L is the maximum GTO L used in the calculations. The rest of the Boys function parameters have been set-up to give fully accurate results for m up to mmax=100. The value 24 below is just a sensible value that will be enough for most calculations. If the integral algorithm fails complaining that mmax is too small then set it here to the value at least 4*L where is the maximum L in your GTO atomic basis.
◆ nam_scattering_centre
| character(len=nuc_nam_len) const_gbl::nam_scattering_centre = 'sc' |
Name of the scattering centre.
◆ no_header
| character(len=19), parameter const_gbl::no_header = 'No header specified' |
Default character string used for the int_input_outputname variable.
◆ nuc_nam_len
| integer, parameter const_gbl::nuc_nam_len = 2 |
Length of the character variable 'name' in the nucleus_type object.
◆ nuc_rep_att_ints
| character(len=*), parameter const_gbl::nuc_rep_att_ints = 'Nuclear attraction integrals' |
◆ number_of_types_el_ints
| integer, parameter const_gbl::number_of_types_el_ints = 5 |
How many different types of 1-electron integrals have been implemented so far: Overlap (1), Kinetic energy (2), Kinetic energy+Nuclear attraction (3), Nuclear attraction (4), property integrals (5).
◆ one_electron_ints
| character(len=*), parameter const_gbl::one_electron_ints = 'One electron integrals' |
Character parameters used by the method l_mol_basismolecular_integrals to identify the type of molecular integral requested. These headers are used by the user to request the specific integral.
◆ one_elham
| character(len=*), parameter const_gbl::one_elham = 'One electron Hamiltonian integrals' |
◆ one_p_sym_ints
| character(len=*), parameter const_gbl::one_p_sym_ints = 'One-particle AO->MO transformed integrals for symmetric operators' |
◆ orbs_line
| integer, parameter const_gbl::orbs_line = 6 |
Number of molecular orbitals for which orbital coefficients will be printed on one line by the routine molecular_orbital_basis_objprint_orbitals.
◆ overlap_ints
| character(len=*), parameter const_gbl::overlap_ints = 'Overlap integrals' |
◆ pg_irr_names
| character(len=sym_op_nam_len), dimension(8,8), parameter const_gbl::pg_irr_names = RESHAPE ((/'A ',' ',' ',' ',' ',' ',' ',' ', "A' ",'A" ',' ',' ',' ',' ',' ',' ', 'A ','B ',' ',' ',' ',' ',' ',' ', 'Ag ','Au ',' ',' ',' ',' ',' ',' ', 'A1 ','B1 ','B2 ','A2 ',' ',' ',' ',' ', 'Ag ','Au ','Bu ','Bg ',' ',' ',' ',' ', 'A ','B3 ','B2 ','B1 ',' ',' ',' ',' ', 'Ag ','B3u','B2u','B1g','B1u','B2g','B3g','Au '/), (/8,8/)) |
Combined irreducible representation labels used in Psi4 Molden files.
◆ property_ints
| character(len=*), parameter const_gbl::property_ints = 'Property integrals' |
◆ stderr
| integer, parameter const_gbl::stderr = error_unit |
unit for standard error
◆ stdin
| integer, parameter const_gbl::stdin = input_unit |
unit for standard input
◆ stdout
| integer, protected const_gbl::stdout = output_unit |
unit for standard output. This value is set by the routine redirect_stdout_to_file but it can be done only once during the course of the program. Typically, the value of stdout will be chosen different for each rank (in case of MPI runs) so that each rank will use its own unit for std. output. This also ensures that no modifications in the code are needed concerning standard output.
◆ stdout_file_name
| character(len=*), parameter const_gbl::stdout_file_name = "log_file." |
Leading part of the file-name that will be used to collect standard output for each process. Each process gets its own file for standard output, e.g. "log_file.2" will contain standard output from MPI process with rank = 2.
◆ stdout_unit_base
| integer, parameter const_gbl::stdout_unit_base = 10000 |
The base number that will stand for the unit number for each processes's standard output (see mpi_mod). This number must be chosen large enough so it cannot collide with any other file units that may be open during the program run.
◆ stdout_unit_step
| integer, parameter const_gbl::stdout_unit_step = 1 |
Parameter used in redirect_stdout_to_file to compute the unit number for each processes's standard output: stdout = stdout_unit_base+myrank*stdout_unit_step This parameter allows to choose e.g. master's stdout to be unit 6 while the other processes will not interfere with any other fort units, e.g.: stdout_unit_base=6, stdout_unit_step=1000.
◆ sym_op_nam_len
| integer, parameter const_gbl::sym_op_nam_len = 3 |
Length of the character variable sym_op specifying the symmetry operation in the geometry_obj object.
◆ taylor_k_ep
| integer, parameter const_gbl::taylor_k_ep = 10 |
Order of the Taylor expansion for Taylor-expansion-based evaluation of the Boys function Fm(T) for quad precision calculations.
◆ taylor_k_wp
| integer, parameter const_gbl::taylor_k_wp = 8 |
Order of the Taylor expansion for Taylor-expansion-based evaluation of the Boys function Fm(T) for double precision calculations.
◆ thrs_cf_sym_ortho_trans
| real(kind=cfp), parameter const_gbl::thrs_cf_sym_ortho_trans = 10**(-(precision(cfp_dummy)-5.0_cfp)) |
Coefficients in the transformation matrix for the symmetric orthogonalization smaller than this value will be neglected.
◆ thrs_gs_ortho
| real(kind=cfp), parameter const_gbl::thrs_gs_ortho = 10**(-(precision(cfp_dummy)-5.0_cfp)) |
Maximum allowed value for a cross overlap of two orbitals after the Gramm-Schmidt orthogonalization has been performed.
◆ thrs_lin_dep_gs_ortho
| real(kind=cfp), parameter const_gbl::thrs_lin_dep_gs_ortho = 10**(-(precision(cfp_dummy)-8.0_cfp)) |
Threshold value for self-overlap of an orbital (before normalization) for the Gramm-Schmidt orthogonalization. If an orbital has a self-overlap (before normalization) smaller than this value then we assume that linear dependency in the orbital basis is present. In other words we decide that self-overlaps smaller than this value would lead to numerical problems.
◆ thrs_orb_cf
| real(kind=cfp), parameter const_gbl::thrs_orb_cf = 10**(-(precision(cfp_dummy)-3.0_cfp)) |
Threshold for magnitude of final orbital coefficients as used by molecular_orbital_basis_objdelete_small_coefficients.
◆ thrs_symm_ortho
| real(kind=cfp), parameter const_gbl::thrs_symm_ortho = 10**(-(precision(cfp_dummy)-9.0_cfp)) |
Maximum allowed value for a cross overlap of two orbitals after the symmetric orthogonalization has been performed.
- Warning
- This value should be actually equal to the threshold value for the integrals.
◆ tile
| integer, parameter const_gbl::tile = 64 |
Tile size used for cache blocking. This is derived from cacheline size.
- Todo:
- define l1_cache_size and use it to manage sizes of the buffers: check if the source-target buffers fit inside the cache. If not then reallocate them (if possible) to their minimal sizes.
◆ two_el_ints
| character(len=*), parameter const_gbl::two_el_ints = 'Two-electron integrals' |
◆ two_el_ints_prefetched
| character(len=*), parameter const_gbl::two_el_ints_prefetched = 'Prefetched two-electron integrals' |
◆ two_p_sym_ints
| character(len=*), parameter const_gbl::two_p_sym_ints = 'Two-particle AO->MO transformed integrals for symmetric operators' |
◆ ufmat
| character(len_ufmat), parameter const_gbl::ufmat = 'unformatted' |
◆ wp_fit_terms
| real(kind=cfp), dimension(1:fit_order+1), parameter const_gbl::wp_fit_terms = (/-18.206_cfp,0.42734_cfp,0.00075795_cfp/) |
◆ wp_fit_terms_up
| real(kind=cfp), dimension(1:fit_order+1), parameter const_gbl::wp_fit_terms_up = (/-18.561_cfp,0.3748_cfp,0.00088246_cfp/) |
The same as above but this time for the UPWARD recursion to full double precision accuracy.
◆ y_lm_size_threshold
| real(kind=cfp), parameter const_gbl::y_lm_size_threshold = 100.0_cfp |
If it is requested that the Y_lm functions (evaluated by eval_BTO_CGTO_Y_lm) are saved to disk then all Y_lm with size (in MiB) greater than this value will be saved to disk. If you want to save all Y_lm regardless of their size then set this parameter to 0.0_cfp.
