A fast and precise DFT wavelet code

# i-o.f90 File Reference

Routines to reformat wavefunctions. More...

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## Functions/Subroutines

subroutine reformatonewave (iproc, displ, wfd, at, hx_old, hy_old, hz_old, n1_old, n2_old, n3_old, rxyz_old, psigold, hx, hy, hz, n1, n2, n3, rxyz, psifscf, psi)
real(gp) mindist (periodic, alat, r, r_old)
Calculates the minimum difference between two coordinates knowing that there could have been a modulo operation.
subroutine ext_buffers_coarse (periodic, nb)
subroutine readonewave (unitwf, useFormattedInput, iorb, iproc, n1, n2, n3, hx, hy, hz, at, wfd, rxyz_old, rxyz, psi, eval, psifscf)
subroutine writeonewave (unitwf, useFormattedOutput, iorb, n1, n2, n3, hx, hy, hz, nat, rxyz, nseg_c, nvctr_c, keyg_c, keyv_c, nseg_f, nvctr_f, keyg_f, keyv_f, psi_c, psi_f, eval)

## Detailed Description

Routines to reformat wavefunctions.

Definition in file i-o.f90.

## Function Documentation

 subroutine ext_buffers_coarse ( logical,intent(in) periodic, integer,intent(out) nb )

Definition at line 243 of file i-o.f90.

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 real(gp) mindist ( logical,intent(in) periodic, real(gp),intent(in) alat, real(gp),intent(in) r, real(gp),intent(in) r_old )

Calculates the minimum difference between two coordinates knowing that there could have been a modulo operation.

Definition at line 212 of file i-o.f90.

 subroutine readonewave ( integer,intent(in) unitwf, logical,intent(in) useFormattedInput, integer,intent(in) iorb, integer,intent(in) iproc, integer,intent(in) n1, integer,intent(in) n2, integer,intent(in) n3, real(gp),intent(in) hx, real(gp),intent(in) hy, real(gp),intent(in) hz, type(atoms_data),intent(in) at, type(wavefunctions_descriptors),intent(in) wfd, real(gp),dimension(3,at%nat),intent(out) rxyz_old, real(gp),dimension(3,at%nat),intent(in) rxyz, real(wp),dimension(wfd%nvctr_c+7*wfd%nvctr_f),intent(out) psi, real(wp),intent(out) eval, real(wp),dimension(*),intent(out) psifscf )

Definition at line 255 of file i-o.f90.

References module_base::ndebug, psi, razero(), and reformatonewave().

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 subroutine reformatonewave ( integer,intent(in) iproc, real(gp),intent(in) displ, type(wavefunctions_descriptors),intent(in) wfd, type(atoms_data),intent(in) at, real(gp),intent(in) hx_old, real(gp),intent(in) hy_old, real(gp),intent(in) hz_old, integer,intent(in) n1_old, integer,intent(in) n2_old, integer,intent(in) n3_old, real(gp),dimension(3,at%nat),intent(in) rxyz_old, real(wp),dimension(0:n1_old,2,0:n2_old,2,0:n3_old,2),intent(in) psigold, real(gp),intent(in) hx, real(gp),intent(in) hy, real(gp),intent(in) hz, integer,intent(in) n1, integer,intent(in) n2, integer,intent(in) n3, real(gp),dimension(3,at%nat),intent(in) rxyz, real(wp),dimension(*),intent(out) psifscf, real(wp),dimension(wfd%nvctr_c+7*wfd%nvctr_f),intent(out) psi )

Definition at line 10 of file i-o.f90.

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 subroutine writeonewave ( integer,intent(in) unitwf, logical,intent(in) useFormattedOutput, integer,intent(in) iorb, integer,intent(in) n1, integer,intent(in) n2, integer,intent(in) n3, real(gp),intent(in) hx, real(gp),intent(in) hy, real(gp),intent(in) hz, integer,intent(in) nat, real(gp),dimension(3,nat),intent(in) rxyz, integer,intent(in) nseg_c, integer,intent(in) nvctr_c, integer,dimension(2,nseg_c),intent(in) keyg_c, integer,dimension(nseg_c),intent(in) keyv_c, integer,intent(in) nseg_f, integer,intent(in) nvctr_f, integer,dimension(2,nseg_f),intent(in) keyg_f, integer,dimension(nseg_f),intent(in) keyv_f, real(wp),dimension(nvctr_c),intent(in) psi_c, real(wp),dimension(7,nvctr_f),intent(in) psi_f, real(wp),intent(in) eval )

Definition at line 402 of file i-o.f90.

References keyg_c, keyg_f, keyv_c, keyv_f, nseg_c, nseg_f, nvctr_c, nvctr_f, psi_c, and psi_f.

Referenced by writemywaves().

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