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Consistently change all old XHCFF statments to the new libpvol
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,132 @@ | ||
| !================================================================================! | ||
| ! This file is part of crest. | ||
| ! | ||
| ! Copyright (C) 2023 Philipp Pracht | ||
| ! | ||
| ! crest is free software: you can redistribute it and/or modify it under | ||
| ! the terms of the GNU Lesser General Public License as published by | ||
| ! the Free Software Foundation, either version 3 of the License, or | ||
| ! (at your option) any later version. | ||
| ! | ||
| ! crest is distributed in the hope that it will be useful, | ||
| ! but WITHOUT ANY WARRANTY; without even the implied warranty of | ||
| ! MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the | ||
| ! GNU Lesser General Public License for more details. | ||
| ! | ||
| ! You should have received a copy of the GNU Lesser General Public License | ||
| ! along with crest. If not, see <https://www.gnu.org/licenses/>. | ||
| !================================================================================! | ||
|
|
||
| module libpvol_api | ||
| use iso_fortran_env,only:wp => real64,stdout => output_unit | ||
| use strucrd | ||
| #ifdef WITH_LIBPVOL | ||
| use libpvol_interface | ||
| #endif | ||
| implicit none | ||
| private | ||
|
|
||
| #ifndef WITH_LIBPVOL | ||
| !> this is a placeholder if no libpvol module is used! | ||
| type :: libpvol_calculator | ||
| integer :: id = 0 | ||
| end type libpvol_calculator | ||
| #endif | ||
|
|
||
| public :: libpvol_calculator !> if compiled without(!!!) -DWITH_LIBPVOL=true this will export | ||
| !> the placeholder from above. Otherwise it will re-export | ||
| !> the type from libpvol_interface | ||
|
|
||
| public :: libpvol_setup,libpvol_sp,libpvol_print | ||
|
|
||
| !========================================================================================! | ||
| !========================================================================================! | ||
| contains !>--- Module routines start here | ||
| !========================================================================================! | ||
| !========================================================================================! | ||
|
|
||
| subroutine libpvol_setup(mol, libpvol, pressure, model, gridpts, & | ||
| & proberad, vdwset, radscal, pr, iunit, iostatus) | ||
| implicit none | ||
| type(coord),intent(in) :: mol | ||
| real(wp), intent(in) :: pressure !> pressure | ||
| integer,intent(in) :: model | ||
| integer, intent(in) :: gridpts | ||
| real(wp), intent(in) :: proberad | ||
| integer, intent(in) :: vdwset | ||
| real(wp),intent(in) :: radscal | ||
| type(libpvol_calculator),intent(inout) :: libpvol | ||
| integer, intent(inout) :: iostatus | ||
| logical, intent(in) :: pr | ||
| integer,intent(in) :: iunit | ||
| #ifdef WITH_LIBPVOL | ||
| !> initialize LIBPVOL | ||
| select case(model) | ||
| case (1) !> PV | ||
| call libpvol%init(mol%nat,mol%at,mol%xyz,pressure,'PV', & | ||
| & gridpts=gridpts, proberad=proberad, verbose=pr,iunit=iunit, & | ||
| & printlevel=2,scaling=radscal,vdwset=vdwset,iostat=iostatus) | ||
| case (0) !> XHCFF | ||
| call libpvol%init(mol%nat,mol%at,mol%xyz,pressure,'XHCFF', & | ||
| & gridpts=gridpts, proberad=proberad, verbose=pr,iunit=iunit, & | ||
| & printlevel=2,scaling=radscal,vdwset=vdwset,iostat=iostatus) | ||
| case default | ||
| error stop 'Unkown libpvol model type' | ||
| end select | ||
|
|
||
| #else /* WITH_LIBPVOL */ | ||
| write (stdout,*) 'Error: Compiled without LIBPVOL-lib support!' | ||
| write (stdout,*) 'Use -DWITH_LIBPVOL=true in the setup to enable this function' | ||
| error stop | ||
| #endif | ||
| end subroutine libpvol_setup | ||
|
|
||
| !========================================================================================! | ||
|
|
||
| subroutine libpvol_sp(mol,libpvol,energy,gradient,iostatus) | ||
| !******************************************************** | ||
| !* The actual energy+gradient call to libpvol-lib. | ||
| !* Requires the libpvol_calculator object to be set up already. | ||
| !* Note that the original libpvol has no contribution to | ||
| !* the energy, only to the gradient | ||
| !******************************************************** | ||
| implicit none | ||
| !> INPUT | ||
| type(coord),intent(in) :: mol | ||
| type(libpvol_calculator),intent(inout) :: libpvol | ||
| !> OUTPUT | ||
| real(wp),intent(out) :: energy | ||
| real(wp),intent(out) :: gradient(3,mol%nat) | ||
| integer,intent(out) :: iostatus | ||
| !> LOCAL | ||
| logical :: fail | ||
| energy = 0.0_wp | ||
| gradient = 0.0_wp | ||
| iostatus = 0 | ||
| fail = .false. | ||
| #ifdef WITH_LIBPVOL | ||
| !TODO update | ||
| call libpvol%singlepoint(mol%nat,mol%at,mol%xyz,energy,gradient,iostat=iostatus) | ||
| #else | ||
| write (stdout,*) 'Error: Compiled without LIBPVOL-lib support!' | ||
| write (stdout,*) 'Use -DWITH_LIBPVOL=true in the setup to enable this function' | ||
| error stop | ||
| #endif | ||
| end subroutine libpvol_sp | ||
|
|
||
| !========================================================================================! | ||
|
|
||
| subroutine libpvol_print(iunit,libpvol) | ||
| implicit none | ||
| integer,intent(in) :: iunit | ||
| type(libpvol_calculator),intent(in) :: libpvol | ||
| #ifdef WITH_LIBPVOL | ||
| call libpvol%info(iunit) | ||
| #endif | ||
| return | ||
| end subroutine libpvol_print | ||
|
|
||
| !========================================================================================! | ||
| !========================================================================================! | ||
| end module libpvol_api | ||
|
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