#include "cp_common_uses.h"
Include dependency graph for qs_util.f90:
Go to the source code of this file.
Namespaces | |
| namespace | qs_util |
All kind of helpfull little routines. | |
Functions | |
| REAL(KIND=dp), public | qs_util::gauss_exponent (l, radius, threshold, prefactor) |
| The exponent of a primitive Gaussian function for a given radius and threshold is calculated. | |
| REAL(KIND=dp), public | qs_util::exp_radius (l, alpha, threshold, prefactor, epsin) |
| The radius of a primitive Gaussian function for a given threshold is calculated. g(r) = prefactor*r**l*exp(-alpha*r**2) - threshold = 0. | |
| REAL(dp), public | qs_util::gaussint_sph (alpha, l) |
| REAL(dp), public | qs_util::trace_r_AxB (A, lda, B, ldb, m, n) |
| REAL(dp), public | qs_util::trace_r_AxB_new (A, lda, ia, ja, B, ldb, ib, jb, m, n) |
| subroutine, public | qs_util::transform_c2s (CPC_co, CPC_so, maxl, lm1, lm2) |
| subroutine, public | qs_util::transform_c2s_new (CPC_co, CPC_so, maxl) |
| subroutine, public | qs_util::transform_s2c (matso, matco, maxl, lm1, lm2) |
| subroutine | qs_util::sph2cart_mat (mat, ld_mat, sd_mat, n, lmax1, lmax2) |
| subroutine, public | qs_util::cart2sph_mat (mat, ld_mat, sd_mat, n, lmax1, lmax2) |
Variables | |
| CHARACTER(len=*), parameter, private | qs_util::moduleN = 'qs_util' |
| REAL(KIND=dp), parameter | qs_util::s_root1o4pi = 0.5_dp*oorootpi |
| REAL(KIND=dp), parameter | qs_util::root4pi = 2.0_dp*rootpi |
| REAL(KIND=dp), parameter | qs_util::s_root3o4pi = sqrt3*s_root1o4pi |
| REAL(KIND=dp), parameter | qs_util::root4pio3 = root4pi/sqrt3 |
| REAL(KIND=dp), parameter | qs_util::root4pio5 = root4pi/sqrt5 |
| REAL(KIND=dp), parameter | qs_util::s_root15o4pi = sqrt15*s_root1o4pi |
| REAL(KIND=dp), parameter | qs_util::root4pio15 = root4pi/sqrt15 |
| REAL(KIND=dp), parameter | qs_util::s_root105o4pi = sqrt105*s_root1o4pi |
| REAL(KIND=dp), parameter | qs_util::root4pio105 = root4pi/sqrt105 |
| REAL(KIND=dp), parameter | qs_util::s_root1o16pi = 0.25_dp*oorootpi |
| REAL(KIND=dp), parameter | qs_util::root16pi = 4.0_dp*rootpi |
| REAL(KIND=dp), parameter | qs_util::s_root5o16pi = sqrt5*s_root1o16pi |
| REAL(KIND=dp), parameter | qs_util::root16pio5 = root16pi/sqrt5 |
| REAL(KIND=dp), parameter | qs_util::s_2root5o16pi = 2.0_dp*s_root5o16pi |
| REAL(KIND=dp), parameter | qs_util::root16pio5o2 = root16pio5*0.5_dp |
| REAL(KIND=dp), parameter | qs_util::s_3root5o16pi = 3.0_dp*s_root5o16pi |
| REAL(KIND=dp), parameter | qs_util::root16pio5o3 = root16pio5/3.0_dp |
| REAL(KIND=dp), parameter | qs_util::s_18root5o16pi = 18.0_dp*s_root5o16pi |
| REAL(KIND=dp), parameter | qs_util::root16pio5o18 = root16pio5/18.0_dp |
| REAL(KIND=dp), parameter | qs_util::s_2root7o16pi = 2.0_dp*sqrt7*s_root1o16pi |
| REAL(KIND=dp), parameter | qs_util::root16pio7o2 = root16pi/sqrt7*0.5_dp |
| REAL(KIND=dp), parameter | qs_util::s_3root7o16pi = 3.0_dp*sqrt7*s_root1o16pi |
| REAL(KIND=dp), parameter | qs_util::root16pio7o3 = root16pi/sqrt7/3.0_dp |
| REAL(KIND=dp), parameter | qs_util::s_root15o16pi = sqrt15*s_root1o16pi |
| REAL(KIND=dp), parameter | qs_util::root16pio15 = root16pi/sqrt15 |
| REAL(KIND=dp), parameter | qs_util::s_3root35o16pi = sqrt5*s_3root7o16pi |
| REAL(KIND=dp), parameter | qs_util::root16pio35o3 = root16pio7o3/sqrt5 |
| REAL(KIND=dp), parameter | qs_util::s_root105o16pi = 0.5_dp*s_root105o4pi |
| REAL(KIND=dp), parameter | qs_util::root16pio105 = root4pio105*2.0_dp |
| REAL(KIND=dp), parameter | qs_util::s_root1o32pi = 0.25_dp*sqrthalf*oorootpi |
| REAL(KIND=dp), parameter | qs_util::root32pi = root16pi*sqrt2 |
| REAL(KIND=dp), parameter | qs_util::s_3root5o32pi = 3.0_dp*sqrt5*s_root1o32pi |
| REAL(KIND=dp), parameter | qs_util::root32pio5o3 = root32pi/sqrt5/3.0_dp |
| REAL(KIND=dp), parameter | qs_util::s_9root5o32pi = 9.0_dp*sqrt5*s_root1o32pi |
| REAL(KIND=dp), parameter | qs_util::root32pio5o9 = root32pi/sqrt5/9.0_dp |
| REAL(KIND=dp), parameter | qs_util::s_12root5o32pi = 12.0_dp*sqrt5*s_root1o32pi |
| REAL(KIND=dp), parameter | qs_util::root32pio5o12 = root32pi/sqrt5/12.0_dp |
| REAL(KIND=dp), parameter | qs_util::s_root21o32pi = sqrt21*s_root1o32pi |
| REAL(KIND=dp), parameter | qs_util::root32pio21 = root32pi/sqrt21 |
| REAL(KIND=dp), parameter | qs_util::s_4root21o32pi = 4.0_dp*s_root21o32pi |
| REAL(KIND=dp), parameter | qs_util::root32pio21o4 = root32pio21/4.0_dp |
| REAL(KIND=dp), parameter | qs_util::s_root35o32pi = sqrt35*s_root1o32pi |
| REAL(KIND=dp), parameter | qs_util::root32pio35 = root32pi/sqrt35 |
| REAL(KIND=dp), parameter | qs_util::s_3root35o32pi = 3.0_dp*s_root35o32pi |
| REAL(KIND=dp), parameter | qs_util::s_9root35o32pi = 9.0_dp*s_root35o32pi |
| REAL(KIND=dp), parameter | qs_util::s_18root35o32pi = 18.0_dp*s_root35o32pi |
| REAL(KIND=dp), parameter | qs_util::s_root1o64pi = 0.125_dp*oorootpi |
| REAL(KIND=dp), parameter | qs_util::s_3root5o64pi = 3.0_dp*sqrt5*s_root1o64pi |
| REAL(KIND=dp), parameter | qs_util::s_18root5o64pi = 18.0_dp*sqrt5*s_root1o64pi |
| REAL(KIND=dp), parameter | qs_util::s_root1o256pi = 0.0625_dp*oorootpi |
| REAL(KIND=dp), parameter | qs_util::s_3root1o256pi = 3.0_dp*s_root1o256pi |
| REAL(KIND=dp), parameter | qs_util::s_9root1o256pi = 9.0_dp*s_root1o256pi |
| REAL(KIND=dp), parameter | qs_util::s_18root1o256pi = 18.0_dp*s_root1o256pi |
| REAL(KIND=dp), parameter | qs_util::s_24root1o256pi = 24.0_dp*s_root1o256pi |
| REAL(KIND=dp), parameter | qs_util::s_72root1o256pi = 72.0_dp*s_root1o256pi |
| REAL(KIND=dp), parameter | qs_util::s_3root35o256pi = 3.0_dp*sqrt35*s_root1o256pi |
| REAL(KIND=dp), parameter | qs_util::s_18root35o256pi = 18.0_dp*sqrt35*s_root1o256pi |
