PROGRESS  master
Functions/Subroutines | Variables
prg_ewald_mod Module Reference

Functions/Subroutines

subroutine, public ewald_real_space_single_latte (COULOMBV, I, RXYZ, Box, Nr_elem, DELTAQ, J, U, Element_Pointer, Nr_atoms, COULACC, HDIM, Max_Nr_Neigh)
 Find Coulomb potential on site I from single charge at site J. More...
 
subroutine, public ewald_real_space_single (COULOMBV, FCOUL, I, RX, RY, RZ, LBox, DELTAQ, J, U, Element_Type, Nr_atoms, COULACC, TIMERATIO, HDIM, Max_Nr_Neigh)
 
subroutine, public ewald_real_space_matrix_latte (E, RXYZ, Box, U, Element_Pointer, Nr_atoms, COULACC, nebcoul, totnebcoul, HDIM, Max_Nr_Neigh, Nr_Elem)
 
subroutine, public ewald_real_space_latte (COULOMBV, I, RXYZ, Box, DELTAQ, U, Element_Pointer, Nr_atoms, COULACC, nebcoul, totnebcoul, HDIM, Max_Nr_Neigh, Nr_Elem)
 
subroutine, public ewald_real_space_test (COULOMBV, I, RX, RY, RZ, LBox, DELTAQ, U, Element_Type, Nr_atoms, COULACC, nnRx, nnRy, nnRz, nrnnlist, nnType, Max_Nr_Neigh)
 
subroutine, public ewald_real_space (COULOMBV, FCOUL, I, RX, RY, RZ, LBox, DELTAQ, U, Element_Type, Nr_atoms, COULACC, TIMERATIO, nnRx, nnRy, nnRz, nrnnlist, nnType, HDIM, Max_Nr_Neigh)
 
subroutine, public ewald_k_space_latte (COULOMBV, RXYZ, Box, DELTAQ, Nr_atoms, COULACC, Max_Nr_Neigh)
 
subroutine, public ewald_k_space_matrix_latte (E, RXYZ, Box, Nr_atoms, COULACC, Max_Nr_Neigh, nebcoul, totnebcoul)
 
subroutine, public ewald_k_space_latte_single (COULOMBV, J, RXYZ, Box, DELTAQ, Nr_atoms, COULACC)
 
subroutine, public ewald_k_space_test (COULOMBV, RX, RY, RZ, LBox, DELTAQ, Nr_atoms, COULACC, Max_Nr_Neigh)
 

Variables

integer, parameter dp = kind(1.0d0)
 

Function/Subroutine Documentation

◆ ewald_k_space_latte()

subroutine, public prg_ewald_mod::ewald_k_space_latte ( real(prec), dimension(nr_atoms), intent(out)  COULOMBV,
real(prec), dimension(3,nr_atoms), intent(in)  RXYZ,
real(prec), dimension(3,3), intent(in)  Box,
real(prec), dimension(nr_atoms), intent(in)  DELTAQ,
integer, intent(in)  Nr_atoms,
real(prec), intent(in)  COULACC,
integer, intent(in)  Max_Nr_Neigh 
)

Definition at line 744 of file prg_ewald_mod.F90.

◆ ewald_k_space_latte_single()

subroutine, public prg_ewald_mod::ewald_k_space_latte_single ( real(prec), dimension(nr_atoms), intent(out)  COULOMBV,
integer, intent(in)  J,
real(prec), dimension(3,nr_atoms), intent(in)  RXYZ,
real(prec), dimension(3,3), intent(in)  Box,
real(prec), dimension(nr_atoms), intent(in)  DELTAQ,
integer, intent(in)  Nr_atoms,
real(prec), intent(in)  COULACC 
)

Definition at line 998 of file prg_ewald_mod.F90.

◆ ewald_k_space_matrix_latte()

subroutine, public prg_ewald_mod::ewald_k_space_matrix_latte ( real(prec), dimension(nr_atoms,nr_atoms), intent(out)  E,
real(prec), dimension(3,nr_atoms), intent(in)  RXYZ,
real(prec), dimension(3,3), intent(in)  Box,
integer, intent(in)  Nr_atoms,
real(prec), intent(in)  COULACC,
integer, intent(in)  Max_Nr_Neigh,
integer, dimension(4,max_nr_neigh,nr_atoms), intent(in)  nebcoul,
integer, dimension(nr_atoms), intent(in)  totnebcoul 
)

Definition at line 870 of file prg_ewald_mod.F90.

◆ ewald_k_space_test()

subroutine, public prg_ewald_mod::ewald_k_space_test ( real(prec), dimension(nr_atoms), intent(out)  COULOMBV,
real(prec), dimension(nr_atoms), intent(in)  RX,
real(prec), dimension(nr_atoms), intent(in)  RY,
real(prec), dimension(nr_atoms), intent(in)  RZ,
real(prec), dimension(3), intent(in)  LBox,
real(prec), dimension(nr_atoms), intent(in)  DELTAQ,
integer, intent(in)  Nr_atoms,
real(prec), intent(in)  COULACC,
integer, intent(in)  Max_Nr_Neigh 
)

Definition at line 1096 of file prg_ewald_mod.F90.

◆ ewald_real_space()

subroutine, public prg_ewald_mod::ewald_real_space ( real(prec), intent(out)  COULOMBV,
real(prec), dimension(3), intent(out)  FCOUL,
integer, intent(in)  I,
real(prec), dimension(nr_atoms), intent(in)  RX,
real(prec), dimension(nr_atoms), intent(in)  RY,
real(prec), dimension(nr_atoms), intent(in)  RZ,
real(prec), dimension(3), intent(in)  LBox,
real(prec), dimension(nr_atoms), intent(in)  DELTAQ,
real(prec), dimension(nr_atoms), intent(in)  U,
character(10), dimension(nr_atoms), intent(in)  Element_Type,
integer, intent(in)  Nr_atoms,
real(prec), intent(in)  COULACC,
real(prec), intent(in)  TIMERATIO,
real(prec), dimension(nr_atoms,max_nr_neigh), intent(in)  nnRx,
real(prec), dimension(nr_atoms,max_nr_neigh), intent(in)  nnRy,
real(prec), dimension(nr_atoms,max_nr_neigh), intent(in)  nnRz,
integer, dimension(nr_atoms), intent(in)  nrnnlist,
integer, dimension(nr_atoms,max_nr_neigh), intent(in)  nnType,
integer, intent(in)  HDIM,
integer, intent(in)  Max_Nr_Neigh 
)

Definition at line 621 of file prg_ewald_mod.F90.

◆ ewald_real_space_latte()

subroutine, public prg_ewald_mod::ewald_real_space_latte ( real(prec), intent(out)  COULOMBV,
integer, intent(in)  I,
real(prec), dimension(3,nr_atoms), intent(in)  RXYZ,
real(prec), dimension(3,3), intent(in)  Box,
real(prec), dimension(nr_atoms), intent(in)  DELTAQ,
real(prec), dimension(nr_elem), intent(in)  U,
integer, dimension(nr_atoms), intent(in)  Element_Pointer,
integer, intent(in)  Nr_atoms,
real(prec), intent(in)  COULACC,
integer, dimension(4,max_nr_neigh,nr_atoms), intent(in)  nebcoul,
integer, dimension(nr_atoms), intent(in)  totnebcoul,
integer, intent(in)  HDIM,
integer, intent(in)  Max_Nr_Neigh,
integer, intent(in)  Nr_Elem 
)

Definition at line 387 of file prg_ewald_mod.F90.

◆ ewald_real_space_matrix_latte()

subroutine, public prg_ewald_mod::ewald_real_space_matrix_latte ( real(prec), dimension(nr_atoms,nr_atoms), intent(out)  E,
real(prec), dimension(3,nr_atoms), intent(in)  RXYZ,
real(prec), dimension(3,3), intent(in)  Box,
real(prec), dimension(nr_elem), intent(in)  U,
integer, dimension(nr_atoms), intent(in)  Element_Pointer,
integer, intent(in)  Nr_atoms,
real(prec), intent(in)  COULACC,
integer, dimension(4,max_nr_neigh,nr_atoms), intent(in)  nebcoul,
integer, dimension(nr_atoms), intent(in)  totnebcoul,
integer, intent(in)  HDIM,
integer, intent(in)  Max_Nr_Neigh,
integer, intent(in)  Nr_Elem 
)

Definition at line 264 of file prg_ewald_mod.F90.

◆ ewald_real_space_single()

subroutine, public prg_ewald_mod::ewald_real_space_single ( real(prec), intent(out)  COULOMBV,
real(prec), dimension(3), intent(out)  FCOUL,
integer, intent(in)  I,
real(prec), dimension(nr_atoms), intent(in)  RX,
real(prec), dimension(nr_atoms), intent(in)  RY,
real(prec), dimension(nr_atoms), intent(in)  RZ,
real(prec), dimension(3), intent(in)  LBox,
real(prec), dimension(nr_atoms), intent(in)  DELTAQ,
integer, intent(in)  J,
real(prec), dimension(nr_atoms), intent(in)  U,
character(10), dimension(nr_atoms), intent(in)  Element_Type,
integer, intent(in)  Nr_atoms,
real(prec), intent(in)  COULACC,
real(prec), intent(in)  TIMERATIO,
integer, intent(in)  HDIM,
integer, intent(in)  Max_Nr_Neigh 
)

Definition at line 140 of file prg_ewald_mod.F90.

◆ ewald_real_space_single_latte()

subroutine, public prg_ewald_mod::ewald_real_space_single_latte ( real(prec), intent(out)  COULOMBV,
integer, intent(in)  I,
real(prec), dimension(3,nr_atoms), intent(in)  RXYZ,
real(prec), dimension(3,3), intent(in)  Box,
integer, intent(in)  Nr_elem,
real(prec), dimension(nr_atoms), intent(in)  DELTAQ,
integer, intent(in)  J,
real(prec), dimension(nr_elem), intent(in)  U,
integer, dimension(nr_atoms), intent(in)  Element_Pointer,
integer, intent(in)  Nr_atoms,
real(prec), intent(in)  COULACC,
integer, intent(in)  HDIM,
integer, intent(in)  Max_Nr_Neigh 
)

Find Coulomb potential on site I from single charge at site J.

Definition at line 28 of file prg_ewald_mod.F90.

◆ ewald_real_space_test()

subroutine, public prg_ewald_mod::ewald_real_space_test ( real(prec), intent(out)  COULOMBV,
integer, intent(in)  I,
real(prec), dimension(nr_atoms), intent(in)  RX,
real(prec), dimension(nr_atoms), intent(in)  RY,
real(prec), dimension(nr_atoms), intent(in)  RZ,
real(prec), dimension(3), intent(in)  LBox,
real(prec), dimension(nr_atoms), intent(in)  DELTAQ,
real(prec), dimension(nr_atoms), intent(in)  U,
character(10), dimension(nr_atoms), intent(in)  Element_Type,
integer, intent(in)  Nr_atoms,
real(prec), intent(in)  COULACC,
real(prec), dimension(nr_atoms,max_nr_neigh), intent(in)  nnRx,
real(prec), dimension(nr_atoms,max_nr_neigh), intent(in)  nnRy,
real(prec), dimension(nr_atoms,max_nr_neigh), intent(in)  nnRz,
integer, dimension(nr_atoms), intent(in)  nrnnlist,
integer, dimension(nr_atoms,max_nr_neigh), intent(in)  nnType,
integer, intent(in)  Max_Nr_Neigh 
)

Definition at line 504 of file prg_ewald_mod.F90.

Variable Documentation

◆ dp

integer, parameter prg_ewald_mod::dp = kind(1.0d0)
private

Definition at line 12 of file prg_ewald_mod.F90.