forked from dagesundholm/DAGE
-
Notifications
You must be signed in to change notification settings - Fork 1
License
lnw/DAGE
This commit does not belong to any branch on this repository, and may belong to a fork outside of the repository.
Folders and files
| Name | Name | Last commit message | Last commit date | |
|---|---|---|---|---|
Repository files navigation
!!!!! This is a documentation of the DAGE code !!!!! !!!!! By: Mooses Mehine !!!!! !!!!! !!!!! !!!!! !!!!! !!!!! !!!!! !!!!! !!!!! !!!!! !!!!! !!!!! !!!!! !!!!! !!!!! !!!!! !!!!! !!!!! !!!!! !!!!! !!!!! !!!!! !!!!! !!!!! Order for compilation !!!!! !!!!! !!!!! !!!!! 1. kinds.F90 - Defines SP, DP etc. !!!!! kinds_m !!!!! 2. pprinter.F90 - Prints stuff prettily !!!!! ppreinter !!!!! 3. getkw.F90 - reads python parsed input !!!!! getkw_class !!!!! 4. globals.F90 - defines global parameters, !!!!! globals_m !!!!! functions, available to all sub-modules !!!!! !!!!! 5. xmatrix.F90 - defines matrix operations !!!!! xmatrix_m !!!!! 6. lip.F90 - Lagrange Interpolated Polynominals !!!!! lip_class !!!!! class. Defines them, their coefficients and !!!!! !!!!! some operations on them. !!!!! !!!!! 7. timer.F90 - Takes the time for a certain !!!!! timer_m !!!!! process. !!!!! !!!!! 8. pbc.F90 - Deals with periodic boundraries. !!!!! pbc_class !!!!! 9. grid.F90 - Grid management. !!!!! grid_class !!!!! 10. boysf.F90 - Calculates the incomplete gamma !!!!! boys_m !!!!! function. !!!!! !!!!! 11. mpi.F90 - Overrides mpi subroutines to perform !!!!! mpi_m !!!!! stuff easier and allows compatibility with !!!!! !!!!! non-mpi installations. !!!!! !!!!! 12. gauss.F90 - The module for integrating using !!!!! gauss_class !!!!! gaussian quadrature. !!!!! !!!!! 13. gopenmol.F90 - ??? !!!!! gopenmol_m !!!!! 14. cubeplot_m.F90 - Create Guassian type cube !!!!! cubeplot_m !!!!! files. !!!!! !!!!! !!!!! !!!!! 15. io.F90 - Central management of IO. !!!!! io_m !!!!! 16. function.F90 - Defines the function_t object !!!!! function_class !!!!! type, and methods related to it. !!!!! !!!!! !!!!! !!!!! !!!!! !!!!!----------------------------------------------------!!!!! !!!!! 1. kinds.F90 - Defines SP, DP etc. !!!!! kinds_m !!!!! !!!!! !!!!! Global variables !!!!! !!!!! ---------------- !!!!! !!!!! !!!!! !!!!! MP !!!!! !!!!! SP !!!!! !!!!! DP !!!!! !!!!! QP - #ifdef HAVE_QP !!!!! !!!!! I2 !!!!! !!!!! I4 !!!!! !!!!! I8 !!!!! !!!!! !!!!! !!!!!----------------------------------------------------!!!!! !!!!! 2. pprinter.F90 - pretty print !!!!! pprinter !!!!! !!!!! !!!!! Based on modules: kinds !!!!! !!!!! !!!!! !!!!! Global variables !!!!! !!!!! ---------------- !!!!! !!!!! !!!!! !!!!! STDOUT !!!!! !!!!! STDERR !!!!! !!!!! DEVNULL !!!!! !!!!! NONSTDOUT !!!!! !!!!! PPBUFSZ !!!!! !!!!! ppbuf !!!!! !!!!! ppwrn !!!!! !!!!! pperr !!!!! !!!!! ppdbg !!!!! !!!!! !!!!! !!!!! Private variables !!!!! !!!!! ----------------- !!!!! !!!!! !!!!! !!!!! level !!!!! !!!!! !!!!! !!!!! !!!!! !!!!! Available Functions Subroutines/Interfaces !!!!! !!!!! ------------------------------------------ !!!!! !!!!! !!!!! !!!!! xstr - transforms argument to string !!!!! !!!!! len(xstr)=PPBUFSZ !!!!! !!!!! pprint - prints a string or file !!!!! !!!!! !!!!! !!!!! There are various printing subroutines defined !!!!! !!!!! in this module to print errors, warnings etc. in !!!!! !!!!! a nice format. !!!!! !!!!! !!!!! !!!!!----------------------------------------------------!!!!! !!!!! 3. getkw.F90 - !!!!! getkw_class !!!!! !!!!! !!!!! Based on modules: kinds, pprinter !!!!! !!!!! !!!!! !!!!! Global variables !!!!! !!!!! ---------------- !!!!! !!!!! !!!!! !!!!! LINELEN - line length !!!!! !!!!! !!!!! !!!!! Available Functions Subroutines/Interfaces !!!!! !!!!! ------------------------------------------ !!!!! !!!!! !!!!! !!!!! new_getkw, del_getkw, getkw, getkw_ptr, setkw, !!!!! !!!!! save_keys !!!!! !!!!! push_section, pop_section, has_keyword !!!!! !!!!! keyword_is_set, section_is_set !!!!! !!!!! addkw, add_section, delkw, del_section !!!!! !!!!! getsect, set_verbose, set_strict !!!!! !!!!! kword_t, section_t, getkw_t !!!!! !!!!! memtrack, typtrack !!!!! !!!!! print_tree !!!!! !!!!! !!!!! !!!!! Introduced types !!!!! !!!!! ---------------- !!!!! !!!!! !!!!! !!!!! kword_t !!!!! !!!!! dval - real !!!!! !!!!! ival - integer !!!!! !!!!! bool - logical !!!!! !!!!! set=.false - logical !!!!! !!!!! str - character, pointer !!!!! !!!!! dvec - real, pointer !!!!! !!!!! ivec - integer, pointer !!!!! !!!!! lvec - logical, pointer !!!!! !!!!! next - kword_t, pointer !!!!! !!!!! !!!!! !!!!! !!!!! !!!!! !!!!! !!!!! This fortran file will read the python parsed !!!!! !!!!! input file such that the integration can be !!!!! !!!!! performed. !!!!! !!!!! !!!!! !!!!!----------------------------------------------------!!!!! !!!!! 4. globals.F90 - defines global parameters, !!!!! globals_m !!!!! functions, available to all sub-modules !!!!! !!!!! !!!!! !!!!! Based on modules: kinds, pprinter, getkw_class !!!!! !!!!! !!!!! !!!!! Global variables !!!!! !!!!! ---------------- !!!!! !!!!! !!!!! !!!!! < Parameters, integers > !!!!! !!!!! !!!!! !!!!! BUFLEN=256 !!!!! !!!!! LINESZ=128 !!!!! !!!!! MAX_LINE_LEN=200 !!!!! !!!!! X_=1 !!!!! !!!!! Y_=2 !!!!! !!!!! Z_=3 !!!!! !!!!! T_=4 !!!!! !!!!! RECLEN=4 !!!!! !!!!! SL_COORD=X_ - Slice coordinate, default X coord. !!!!! !!!!! debug_g=0 !!!!! !!!!! verbo_g=0 !!!!! !!!!! !!!!! !!!!! < File units (file descriptors) > !!!!! !!!!! !!!!! !!!!! READ_FD=22 !!!!! !!!!! WRITE_FD=42 !!!!! !!!!! CUBE_FD=43 !!!!! !!!!! INPUT_FD=87 !!!!! !!!!! DEBUG_FD=88 !!!!! !!!!! OUTPUT_FD=89 !!!!! !!!!! GOM_FD=90 !!!!! !!!!! DDEN_FD=30 !!!!! !!!!! DPOT_FD=31 !!!!! !!!!! QPOT_FD=32 !!!!! !!!!! QPOT2_FD=33 !!!!! !!!!! BUBLIB_FD=34 !!!!! !!!!! AXIS_FD=35 !!!!! !!!!! !!!!! !!!!! < Parameters, real(DP) > !!!!! !!!!! !!!!! !!!!! PI !!!!! !!!!! FOURPI - 4*PI !!!!! !!!!! PI_FAC - (0.5/PI)**0.75 !!!!! !!!!! twooversqrtpi - 2/sqrt(PI) !!!!! !!!!! C_AU - 1/(fine-structure constant) !!!!! !!!!! ALPHA - fine-structure constant !!!!! !!!!! ALPHA2 - 2*(fine-structure constant) !!!!! !!!!! ZETA=0.5d0 !!!!! !!!!! AU2M - bohr's radius, atomic units to meters !!!!! !!!!! AU2NM - bohr's radius, atomic units to nanometers !!!!! !!!!! AU2A - bohr's radius, atomic units to angstrom !!!!! !!!!! AU2PM - bohr's radius, atomic units to picometers !!!!! !!!!! NM2AU - bohr's radius, nanometers to atomic units !!!!! !!!!! PM2AU - bohr's radius, picometers to atomic units !!!!! !!!!! !!!!! !!!!! < Logical variables > default_value=.false. !!!!! !!!!! !!!!! !!!!! bert_is_evil !!!!! !!!!! mpirun_p !!!!! !!!!! master_p !!!!! !!!!! io_node_p !!!!! !!!!! direct_p !!!!! !!!!! iomode_p !!!!! !!!!! bubbles_p !!!!! !!!!! nuclear_p !!!!! !!!!! errpot_p !!!!! !!!!! selfint_p !!!!! !!!!! spectrum_p !!!!! !!!!! !!!!! !!!!! < Variables > !!!!! !!!!! !!!!! !!!!! io_comm - integer !!!!! !!!!! input - type(getkw_t), saved value !!!!! !!!!! !!!!! !!!!! !!!!! !!!!! Available Functions Subroutines/Interfaces !!!!! !!!!! ------------------------------------------ !!!!! !!!!! !!!!! !!!!! xchar - moves integer or real to a (max) 20 !!!!! !!!!! length string !!!!! !!!!! xtrim(str) - removes a characters ending empty !!!!! !!!!! spaces !!!!! !!!!! getnlines(fd) - calculates how many lines a 'fd' !!!!! !!!!! (file descriptor) has !!!!! !!!!! basename(fname,bname) - takes in the string fname !!!!! !!!!! and reproduces it up to the first '.' in bname, !!!!! !!!!! finds a strings basename !!!!! !!!!! filext(fname) - produces the external part of the !!!!! !!!!! of the string fname (3 characters long) !!!!! !!!!! !!!!! !!!!! !!!!! !!!!!----------------------------------------------------!!!!! !!!!! 5. xmatrix.F90 - defines matrix operations !!!!! xmatrix_m !!!!! !!!!! !!!!! Based on modules: kinds, blas95 or blas !!!!! !!!!! !!!!! !!!!! Available Functions Subroutines/Interfaces !!!!! !!!!! ------------------------------------------ !!!!! !!!!! !!!!! !!!!! xmatmul - multiplies a matrix with another, a !!!!! !!!!! matrix with a vector. !!!!! !!!!! dot3_product - a dot product for a 3d matrix. !!!!! !!!!! !!!!! !!!!!----------------------------------------------------!!!!! !!!!! 6. Lip.F90 - Lagrange Interpolated Polynominals !!!!! lip_class !!!!! class. Defines them, their coefficients and !!!!! !!!!! some operations on them. !!!!! !!!!! !!!!! !!!!! Based on modules: globals_m, xmatrix_m !!!!! !!!!! !!!!! !!!!! !!!!! !!!!! !!!!! !!!!! !!!!! !!!!! Introduced types !!!!! !!!!! ---------------- !!!!! !!!!! !!!!! !!!!! lip_t !!!!! !!!!! w - Real, dimension(n,m), pointer, integrals !!!!! !!!!! dw - Real, dimension(n,m), pointer, integral of !!!!! !!!!! derivatives !!!!! !!!!! coeffs - Real, dimension(n,m), pointer !!!!! !!!!! polynominal coefficients !!!!! !!!!! dercoeffs - Real, dimension(n,m,k), pointer !!!!! !!!!! coefficients of derivatives !!!!! !!!!! primcoeffs - Real, dimension(n,m), pointer !!!!! !!!!! in_ints - Real, dimension(n,m), pointer !!!!! !!!!! inward integral !!!!! !!!!! out_ints - Real, dimension(n,m), pointer !!!!! !!!!! outward Integral !!!!! !!!!! nlip - Int, Order of LIP. !!!!! !!!!! !!!!! !!!!! !!!!! !!!!! !!!!! !!!!! Global variables !!!!! !!!!! ---------------- !!!!! !!!!! !!!!! !!!!! maxorder=2 - integer parameter !!!!! !!!!! !!!!! !!!!! Available Functions Subroutines/Interfaces !!!!! !!!!! ------------------------------------------ !!!!! !!!!! !!!!! !!!!! new_lip - initializes a type(lip_t) objects !!!!! !!!!! (referred to as self) values. !!!!! !!!!! Starts by initializes the Lagrange polynominals !!!!! !!!!! coefficients, the matrix self%coeffs (self%nlip, !!!!! !!!!! self%nlip). self%coeffs(i,j) is the i:th !!!!! !!!!! coefficient of the j:th polynominal. The basis !!!!! !!!!! polynominals may have zeros from (1-self%nlip)/2 !!!!! !!!!! to self%nlip/2. !!!!! !!!!! Example: For self%nlip=3 self%coeffs becomes the !!!!! !!!!! the coefficients of the three Lagrange !!!!! !!!!! polynominals with zeros -1, 0 and 1: !!!!! !!!!! 0.0 -0.5 0.5 !!!!! !!!!! 1.0 0.0 -1.0 !!!!! !!!!! 0.0 0.5 0.5 !!!!! !!!!! For self%nlip self%coeffs becomes the !!!!! !!!!! coefficients of the three Lagrange polynominals !!!!! !!!!! with zeros -1, 0, 1 and 2, and so on. !!!!! !!!!! !!!!! !!!!! It then continues on by initializing the !!!!! !!!!! self%dercoeffs matrix. For example !!!!! !!!!! self%dercoeffs(i,j,k) is the i:th coefficient of !!!!! !!!!! the k:th derivative of the j:th polynominal. The !!!!! !!!!! variable maxorder tells us the maximum derivative !!!!! !!!!! concerned. !!!!! !!!!! !!!!! !!!!! Finally the self%primcoeffs are initialized. !!!!! !!!!! self%primcoeffs is a (self%nlip+1,selfnlip) !!!!! !!!!! matrix. This is the coefficients of the !!!!! !!!!! integrated lagrange polynominals. !!!!! !!!!! !!!!! !!!!!----------------------------------------------------!!!!! !!!!! 7. timer.F90 - Takes the time for a certain !!!!! timer_m !!!!! process. !!!!! !!!!! !!!!! !!!!! !!!!! !!!!! Based on modules: pprinter, kinds_m !!!!! !!!!! !!!!! !!!!! !!!!! !!!!! Available Functions Subroutines/Interfaces !!!!! !!!!! ------------------------------------------ !!!!! !!!!! !!!!! !!!!! stockas_klocka() - a fine tuned version of !!!!! !!!!! etime. !!!!! !!!!! swatch(foo) - a fine tuned version of dtime. Is !!!!! !!!!! executed only if argument foo>0. !!!!! !!!!! progress_bar(cur,tot_in) - prints out the !!!!! !!!!! progress, where cur(Int) is the current operation !!!!! !!!!! and tot_in is the total jobs need to be done. !!!!! !!!!! !!!!! !!!!! !!!!! !!!!!----------------------------------------------------!!!!! !!!!! 8. pbc.F90 - Deals with periodic boundraries. !!!!! pbc_class !!!!! !!!!! !!!!! !!!!! !!!!! Based on modules: globals_m !!!!! !!!!! !!!!! !!!!! !!!!! !!!!! !!!!! !!!!! !!!!! !!!!! Available Functions Subroutines/Interfaces !!!!! !!!!! ------------------------------------------ !!!!! !!!!! !!!!! !!!!! !!!!! !!!!! init_pbc(pbc_string) - !!!!! !!!!! !!!!! !!!!! any_pbc(self) - checks whether any element in !!!!! !!!!! self%pbc_dim is true. !!!!! !!!!! pbc_at_dim(crd,self) - grabs the logical value at !!!!! !!!!! self%pbc_dim(crd). !!!!! !!!!! belongs_to_pbc(i,crd,self) - checks whether !!!!! !!!!! lims(crd,1)<= i <=lims(crd,2) is true. !!!!! !!!!! num_pbc(self) - grabs the self%num_pbc variable, !!!!! !!!!! a variable which tells how many dimensions the !!!!! !!!!! system has. !!!!! !!!!! !!!!! !!!!! recursive update_tv(self,tv,a,finished) - This is !!!!! !!!!! a subroutine, when used recursively, it produces !!!!! !!!!! a vectors for every point in a 3D grid space !!!!! !!!!! (N³). It does so by going through every point on !!!!! !!!!! a shell with the shape of a octahedron, beginning !!!!! !!!!! at the origin. For all points on the a:th !!!!! !!!!! octahedron shell we have |x|+|y|+|z|=a. !!!!! !!!!! For example if a=3 the routine goes through the !!!!! !!!!! points on the eight octahedron: !!!!! !!!!! (3,0,0)->(2,1,0)->(2,0,1)->(1,2,0)->(1,1,1)-> !!!!! !!!!! (1,0,2)->(0,3,0)->(0,2,1)->(0,1,2)->(0,0,3). !!!!! !!!!! !!!!! !!!!! This is illustrated in the diagram below. !!!!! !!!!! !!!!! !!!!! /-\ !!!!! !!!!! / -\ !!!!! !!!!! 10 -\ !!!!! !!!!! / -\ !!!!! !!!!! 6 9 -\ |z__y !!!!! !!!!! / 8 -\ /x !!!!! !!!!! 3 5 7--- !!!!! !!!!! / 4--- !!!!! !!!!! / 2--- !!!!! !!!!! /1--- !!!!! !!!!! !!!!! !!!!! It also swaps signs unless all coordinates are !!!!! !!!!! negative. E.g. the vector (1,1,1) goes through !!!!! !!!!! the points: !!!!! !!!!! (1,1,1)->(1,1,-1)->(1,-1,1)->(1,-1,-1)-> !!!!! !!!!! (-1,1,1)->(-1,1,-1)->(-1,-1,1)->(-1,-1,-1) !!!!! !!!!! !!!!! !!!!! !!!!! !!!!! !!!!! !!!!! 7__ ___ 5 !!!!! !!!!! / / | !!!!! !!!!! / / | !!!!! !!!!! 3__ ___1 | !!!!! !!!!! | 8 | |6 !!!!! !!!!! | | / !!!!! !!!!! | | / !!!!! !!!!! |4__ ___|2 !!!!! !!!!! !!!!! !!!!! !!!!! !!!!! !!!!! !!!!! !!!!! !!!!! !!!!! !!!!! !!!!! !!!!!----------------------------------------------------!!!!! !!!!! !!!!! !!!!! !!!!! !!!!! 9. grid.F90 - Grid management. !!!!! grid_class !!!!! !!!!! !!!!! !!!!! !!!!! Based on modules: globals_m, pbc_class and !!!!! !!!!! lip_class. !!!!! !!!!! !!!!! !!!!! !!!!! !!!!! !!!!! !!!!! !!!!! !!!!! Introduced types !!!!! !!!!! ---------------- !!!!! !!!!! !!!!! !!!!! grid1d_t !!!!! !!!!! qmin - Real, Lower bound of range. !!!!! !!!!! qmax - Real, Upper bound of range. !!!!! !!!!! ndim - Int, Number of gridpoints? !!!!! !!!!! ncell - Int, Number of cells. !!!!! !!!!! nlip - Int, Order of LIP. !!!!! !!!!! grid(:) - Real, Coordinates? !!!!! !!!!! cellh(:) - Real, Spacing of a cell. !!!!! !!!!! cellen(:) - Real, Length of a cell. !!!!! !!!!! celld(:) - Real, Starting point of a cell. !!!!! !!!!! slice_n - Int, Number of slices in this !!!!! !!!!! dimension. !!!!! !!!!! slice_rank - Int, Index of ther slice in the !!!!! !!!!! processor. !!!!! !!!!! slice_start - Int, Starting index of the slice. !!!!! !!!!! slice_tot - Int, Total dimensions without !!!!! !!!!! slicing. !!!!! !!!!! total_size - Total size without slicing. !!!!! !!!!! !!!!! !!!!! grid_t !!!!! !!!!! x,y,z - Grid1d_t, Pointer at coord(1), coord(2) !!!!! !!!!! and coord(3). If ejemplo is a grid_t object, then !!!!! !!!!! ejemplo%x=>ejemplo%coord(1). !!!!! !!!!! coord(:) - Grid1d_t, Grid specification for each !!!!! !!!!! dimension. Usually coord(:)=coord(1:3). !!!!! !!!!! lip - Lip_t, pointer to the lip object associated !!!!! !!!!! with this grid. !!!!! !!!!! !!!!! !!!!! !!!!! !!!!! !!!!! !!!!! !!!!! !!!!! Available Functions Subroutines/Interfaces !!!!! !!!!! ------------------------------------------ !!!!! !!!!! !!!!! !!!!! new_grid(self...) - initializes a new grid_t or !!!!! !!!!! or grid1d_t. !!!!! !!!!! init_explicit_grid(self,gdims,xrange,yrange, !!!!! !!!!! zrange,nlip) - Initializes a 3D grid objcect !!!!! !!!!! from the explicit parameters. !!!!! !!!!! del_grid - deallocates a grid_t or a grid1d_t !!!!! !!!!! object. !!!!! !!!!! read_grid - allocates a grid_t object. !!!!! !!!!! write_grid - writes a self into unit lun. !!!!! !!!!! Can be 3D or 1D grid. !!!!! !!!!! !!!!! !!!!! get_grid_XXX(self) - Gets the variable XXX from !!!!! !!!!! self. XXX can be ndim, nlip, ncell, r. !!!!! !!!!! !!!!! !!!!! !!!!! !!!!!----------------------------------------------------!!!!! !!!!! !!!!! !!!!! 10. boysf.F90 - Calculates the incomplete gamma !!!!! boys_m !!!!! function. !!!!! !!!!! !!!!! !!!!! Based on modules: kinds_m, pprinter !!!!! !!!!! !!!!! !!!!! Available Functions Subroutines/Interfaces !!!!! !!!!! ------------------------------------------ !!!!! !!!!! !!!!! !!!!! boysf - !!!!! !!!!! xboysf - !!!!! !!!!! setup_boysf - !!!!! !!!!! delete_boysf - !!!!! !!!!! !!!!! !!!!! !!!!! !!!!! !!!!! !!!!! !!!!! !!!!! !!!!! !!!!! !!!!! !!!!!----------------------------------------------------!!!!! !!!!! !!!!! !!!!! 11. mpi.F90 - Overrides mpi subroutines to perform !!!!! mpi_m !!!!! stuff easier and allows compatibility with !!!!! !!!!! non-mpi installations. !!!!! !!!!! !!!!! !!!!! MPI - Message Processing Interface, rather !!!!! !!!!! than a library, it is a standard on how a !!!!! !!!!! library should look like. A standard for !!!!! !!!!! parallel programming. !!!!! !!!!! !!!!! !!!!! !!!!! !!!!! !!!!! !!!!! Based on modules: globals_m, kinds_m !!!!! !!!!! !!!!! !!!!! Introduced types !!!!! !!!!! ---------------- !!!!! !!!!! !!!!! !!!!! xmpi_scatter_t !!!!! !!!!! ndim - Int, Dimension of the vector to be !!!!! !!!!! scattered. May be 1,2, or 3. !!!!! !!!!! chunks(:) - Int, sends how much data a processor !!!!! !!!!! needs to work on. !!!!! !!!!! ifrom(:) - Int, info on from what CPU to sent. !!!!! !!!!! ito(:) - Int, info on to what CPU to send. !!!!! !!!!! send_d[X] - Real(DP), Pointer to the ndim- !!!!! !!!!! dimensional array to be scattered. X specifies !!!!! !!!!! the dimension. !!!!! !!!!! recv_d[X] - Real(DP), Pointer to the ndim- !!!!! !!!!! dimensional array to be scattered. X specifies !!!!! !!!!! the dimension. !!!!! !!!!! !!!!! !!!!! !!!!! !!!!! !!!!! !!!!! Available Functions Subroutines/Interfaces !!!!! !!!!! ------------------------------------------ !!!!! !!!!! !!!!! !!!!! start_mpi - Determines the rank of the calling !!!!! !!!!! process in the communicator. !!!!! !!!!! stop_mpi - Terminates the MPI execution !!!!! !!!!! environment. !!!!! !!!!! get_mpi_rank - Grabs the rank for a process. !!!!! !!!!! gen_mpi_fname(str, fname) - Assigns fname as str !!!!! !!!!! in a formatted manner or not. !!!!! !!!!! !!!!! !!!!! !!!!! !!!!! !!!!! !!!!! !!!!! !!!!!----------------------------------------------------!!!!! !!!!! !!!!! !!!!! !!!!! !!!!! !!!!! !!!!! 12. gauss.F90 - The module for integrating using !!!!! gauss_class !!!!! gaussian quadrature. !!!!! !!!!! !!!!! !!!!! !!!!! !!!!! Based on modules: globals_m, mpi_m, pprinter !!!!! !!!!! !!!!! !!!!! Introduced types !!!!! !!!!! ---------------- !!!!! !!!!! !!!!! !!!!! gauss_t !!!!! !!!!! ngauss - Int, the number of ordinary t points. !!!!! !!!!! logngauss - Int, the number of ordinary u !!!!! !!!!! points. !!!!! !!!!! totngauss - Int, totngauss = ngauss + logngauss. !!!!! !!!!! logstart - Real, the point where the logarithmic !!!!! !!!!! scale starts. !!!!! !!!!! last - Real, the grid's last point. !!!!! !!!!! tpoints - Real, dimension(ngauss) !!!!! !!!!! tweight - Real, dimension(ngauss) the weight for !!!!! !!!!! the tpoints. !!!!! !!!!! tpp - Real, dimension(logngauss), the log points !!!!! !!!!! (the u points). !!!!! !!!!! twp - Real, dimension(logngauss), the weight on !!!!! !!!!! the u points. !!!!! !!!!! scatt - Type(xmpi_scatter_t) - Scattering array. !!!!! !!!!! scatw - Type(xmpi_scatter_t) - Scattering array. !!!!! !!!!! !!!!! !!!!! The scatt and scarw lines aren't used in the !!!!! !!!!! gauss.mod. Perhaps later in main? !!!!! !!!!! !!!!! !!!!! Available Functions Subroutines/Interfaces !!!!! !!!!! ------------------------------------------ !!!!! !!!!! !!!!! !!!!! init_gauss - creates a gauss_t type of object !!!!! !!!!! from keyword input. !!!!! !!!!! The Gauss integration package using 12 point !!!!! !!!!! formulae and a given number of intervals !!!!! !!!!! !!!!! !!!!! The input is tmin and tmax, a semi-logaritmic !!!!! !!!!! grid is constructed. !!!!! !!!!! !!!!! !!!!! del_gauss - deallocates object of type gauss_t. !!!!! !!!!! gauss_integeration - This is the final integral !!!!! !!!!! t-space. Arguments g(gauss_t), tvalues(:), !!!!! !!!!! t_integral. !!!!! !!!!! t_integral = sum(g%tweight*tvalues). !!!!! !!!!! !!!!! !!!!! get_gauss_npoints(self) - Grabs the !!!!! !!!!! self%totngauss value. !!!!! !!!!! get_gauss_tpoints(self,r) - Makes r=> !!!!! !!!!! self%tpoints. !!!!! !!!!! get_gauss_weights(self,r) - Makes r=> !!!!! !!!!! self%tweight. !!!!! !!!!! init_gauss_spectrum - Creates also a gauss_t type !!!!! !!!!! object from keyword input. !!!!! !!!!! !!!!! !!!!! !!!!! !!!!! !!!!! !!!!!----------------------------------------------------!!!!! !!!!! !!!!! !!!!! !!!!! !!!!! 13. gopenmol.F90 - ??? !!!!! gopenmol_m !!!!! !!!!! !!!!! Based on modules: globals_m !!!!! !!!!! !!!!! !!!!! Available Functions Subroutines/Interfaces !!!!! !!!!! ------------------------------------------ !!!!! !!!!! !!!!! !!!!! read_grid_gopendmol - SubArg: fname(char), !!!!! !!!!! funit(Int), gdims(Real, dim(3)), !!!!! !!!!! dranges(Real, dim(2,3)). !!!!! !!!!! read_cube_gopenmol - SubArg: fname(char) !!!!! !!!!! funit(Int), cube. !!!!! !!!!! write_gopenmol - SubArg: fname(char), funit(Int) !!!!! !!!!! gdims(Real, dim(3)), dranges(Real,dim(2,3)), !!!!! !!!!! cube(:,:,:) pointer. !!!!! !!!!! !!!!! !!!!! !!!!! !!!!! !!!!! !!!!!----------------------------------------------------!!!!! !!!!! !!!!! !!!!! 14. cubeplot_m.F90 - Create Guassian type cube !!!!! cubeplot_m !!!!! files. !!!!! !!!!! !!!!! !!!!! Based on modules: globals_m, timer_m !!!!! !!!!! !!!!! !!!!! !!!!! !!!!! Available Functions Subroutines/Interfaces !!!!! !!!!! ------------------------------------------ !!!!! !!!!! !!!!! !!!!!----------------------------------------------------!!!!! !!!!! 15. io.F90 - Central management of IO. !!!!! io_m !!!!! !!!!! !!!!! Based on modules: globals_m, gopenmol_m, !!!!! !!!!! cubeplot_m !!!!! !!!!! !!!!! !!!!! !!!!! !!!!! Available Functions Subroutines/Interfaces !!!!! !!!!! ------------------------------------------ !!!!! !!!!! !!!!! !!!!! !!!!! !!!!! !!!!! !!!!!----------------------------------------------------!!!!! !!!!! !!!!! !!!!! 16. function.F90 - Defines the function_t object !!!!! function_class !!!!! type, and methods related to it. !!!!! !!!!! !!!!! !!!!! Based on modules: globals_m, xmatrix_m, lip_class !!!!! !!!!! grid_class, kernel_class, bubbles_class, io_m !!!!! !!!!! !!!!! !!!!! !!!!! !!!!! !!!!! !!!!! Available Functions Subroutines/Interfaces !!!!! !!!!! ------------------------------------------ !!!!! !!!!! !!!!! !!!!! !!!!!
About
No description or website provided.
Topics
Resources
License
Stars
Watchers
Forks
Packages 0
No packages published
Languages
- Fortran 70.3%
- Cuda 16.1%
- Python 7.7%
- C++ 3.1%
- C 1.5%
- CMake 1.3%