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Update headline and prettify
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@mkrack
mkrack committed Mar 3, 2021
1 parent 6da7695 commit efd8891
Showing 1 changed file with 74 additions and 82 deletions.
156 changes: 74 additions & 82 deletions src/voronoi_interface.F
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Original file line number Diff line number Diff line change
Expand Up @@ -70,59 +70,59 @@ MODULE voronoi_interface

INTEGER(C_INT) FUNCTION libvori_setBQBSkipFirst(i) BIND(C, NAME='libvori_setBQBSkipFirst')
USE ISO_C_BINDING, ONLY: C_INT
IMPLICIT NONE
INTEGER(C_INT), VALUE :: i
INTEGER(C_INT), VALUE :: i

END FUNCTION libvori_setBQBSkipFirst

INTEGER(C_INT) FUNCTION libvori_setBQBStoreStep(i) BIND(C, NAME='libvori_setBQBStoreStep')
USE ISO_C_BINDING, ONLY: C_INT
IMPLICIT NONE
INTEGER(C_INT), VALUE :: i
INTEGER(C_INT), VALUE :: i

END FUNCTION libvori_setBQBStoreStep

INTEGER(C_INT) FUNCTION libvori_setVoronoiSkipFirst(i) BIND(C, NAME='libvori_setVoronoiSkipFirst')
USE ISO_C_BINDING, ONLY: C_INT
IMPLICIT NONE
INTEGER(C_INT), VALUE :: i
INTEGER(C_INT), VALUE :: i

END FUNCTION libvori_setVoronoiSkipFirst

INTEGER(C_INT) FUNCTION libvori_setBQBCheck(i) BIND(C, NAME='libvori_setBQBCheck')
USE ISO_C_BINDING, ONLY: C_INT
IMPLICIT NONE
INTEGER(C_INT), VALUE :: i
INTEGER(C_INT), VALUE :: i

END FUNCTION libvori_setBQBCheck

INTEGER(C_INT) FUNCTION libvori_setBQBFilename(len, s) BIND(C, NAME='libvori_setBQBFilename')
USE ISO_C_BINDING, ONLY: C_INT, C_CHAR
IMPLICIT NONE
INTEGER(C_INT), VALUE :: len
CHARACTER(C_CHAR) :: s(*)
INTEGER(C_INT), VALUE :: len
CHARACTER(C_CHAR) :: s(*)

END FUNCTION libvori_setBQBFilename

INTEGER(C_INT) FUNCTION libvori_setBQBParmString(len, s) BIND(C, NAME='libvori_setBQBParmString')
USE ISO_C_BINDING, ONLY: C_INT, C_CHAR
IMPLICIT NONE
INTEGER(C_INT), VALUE :: len
CHARACTER(C_CHAR) :: s(*)
INTEGER(C_INT), VALUE :: len
CHARACTER(C_CHAR) :: s(*)

END FUNCTION libvori_setBQBParmString

INTEGER(C_INT) FUNCTION libvori_setBQBHistory(i) BIND(C, NAME='libvori_setBQBHistory')
USE ISO_C_BINDING, ONLY: C_INT
IMPLICIT NONE
INTEGER(C_INT), VALUE :: i
INTEGER(C_INT), VALUE :: i

END FUNCTION libvori_setBQBHistory

INTEGER(C_INT) FUNCTION libvori_setBQBOptimization(i) BIND(C, NAME='libvori_setBQBOptimization')
USE ISO_C_BINDING, ONLY: C_INT
IMPLICIT NONE
INTEGER(C_INT), VALUE :: i
INTEGER(C_INT), VALUE :: i

END FUNCTION libvori_setBQBOptimization

INTEGER(C_INT) FUNCTION libvori_processBQBFrame(step, t) BIND(C, NAME='libvori_processBQBFrame')
USE ISO_C_BINDING, ONLY: C_INT, C_DOUBLE
IMPLICIT NONE
INTEGER(C_INT), VALUE :: step
REAL(C_DOUBLE), VALUE :: t
INTEGER(C_INT), VALUE :: step
REAL(C_DOUBLE), VALUE :: t

END FUNCTION libvori_processBQBFrame

INTEGER(C_INT) FUNCTION libvori_setPrefix_Voronoi() BIND(C, NAME='libvori_setPrefix_Voronoi')
Expand All @@ -135,13 +135,14 @@ END FUNCTION libvori_setPrefix_BQB

INTEGER(C_INT) FUNCTION libvori_setRefinementFactor(i) BIND(C, NAME='libvori_setRefinementFactor')
USE ISO_C_BINDING, ONLY: C_INT
INTEGER(C_INT), VALUE :: i
INTEGER(C_INT), VALUE :: i

END FUNCTION libvori_setRefinementFactor

INTEGER(C_INT) FUNCTION libvori_setEMPOutput(i) BIND(C, NAME='libvori_setEMPOutput')
USE ISO_C_BINDING, ONLY: C_INT
IMPLICIT NONE
INTEGER(C_INT), VALUE :: i
INTEGER(C_INT), VALUE :: i

END FUNCTION libvori_setEMPOutput

INTEGER(C_INT) FUNCTION libvori_setPrintLevel_Verbose() BIND(C, NAME='libvori_setPrintLevel_Verbose')
Expand All @@ -158,115 +159,105 @@ END FUNCTION libvori_setRadii_Covalent

INTEGER(C_INT) FUNCTION libvori_setRadii_User(factor, rad) BIND(C, NAME='libvori_setRadii_User')
USE ISO_C_BINDING, ONLY: C_INT, C_DOUBLE
IMPLICIT NONE
REAL(C_DOUBLE), VALUE :: factor
REAL(C_DOUBLE) :: rad(*)
REAL(C_DOUBLE), VALUE :: factor
REAL(C_DOUBLE) :: rad(*)

END FUNCTION libvori_setRadii_User

INTEGER(C_INT) FUNCTION libvori_step(step, t) BIND(C, NAME='libvori_step')
USE ISO_C_BINDING, ONLY: C_INT, C_DOUBLE
IMPLICIT NONE
INTEGER(C_INT), VALUE :: step
REAL(C_DOUBLE), VALUE :: t
INTEGER(C_INT), VALUE :: step
REAL(C_DOUBLE), VALUE :: t

END FUNCTION libvori_step

INTEGER(C_INT) FUNCTION libvori_sanitycheck(step, t) BIND(C, NAME='libvori_sanitycheck')
USE ISO_C_BINDING, ONLY: C_INT, C_DOUBLE
IMPLICIT NONE
INTEGER(C_INT), VALUE :: step
REAL(C_DOUBLE), VALUE :: t
INTEGER(C_INT), VALUE :: step
REAL(C_DOUBLE), VALUE :: t

END FUNCTION libvori_sanitycheck

INTEGER(C_INT) FUNCTION libvori_setGrid(rx, ry, rz, ax, ay, az, bx, by, bz, cx, cy, cz, tax, tay, taz, tbx, tby, tbz, &
tcx, tcy, tcz) BIND(C, NAME='libvori_setGrid')
USE ISO_C_BINDING, ONLY: C_INT, C_DOUBLE
IMPLICIT NONE
INTEGER(C_INT), VALUE :: rx, ry, rz
REAL(C_DOUBLE), VALUE :: ax, ay, az, bx, by, bz, cx, cy, cz
REAL(C_DOUBLE), VALUE :: tax, tay, taz, tbx, tby, tbz, tcx, tcy, tcz
INTEGER(C_INT), VALUE :: rx, ry, rz
REAL(C_DOUBLE), VALUE :: ax, ay, az, bx, by, bz, cx, cy, cz, tax, &
tay, taz, tbx, tby, tbz, tcx, tcy, tcz

END FUNCTION libvori_setGrid

INTEGER(C_INT) FUNCTION libvori_pushAtoms(n, pord, pchg, posx, posy, posz) BIND(C, NAME='libvori_pushAtoms')
USE ISO_C_BINDING, ONLY: C_INT, C_DOUBLE
IMPLICIT NONE
INTEGER(C_INT), VALUE :: n
INTEGER(C_INT) :: pord(*)
REAL(C_DOUBLE) :: pchg(*)
REAL(C_DOUBLE) :: posx(*)
REAL(C_DOUBLE) :: posy(*)
REAL(C_DOUBLE) :: posz(*)
INTEGER(C_INT), VALUE :: n
INTEGER(C_INT) :: pord(*)
REAL(C_DOUBLE) :: pchg(*), posx(*), posy(*), posz(*)

END FUNCTION libvori_pushAtoms

INTEGER(C_INT) FUNCTION libvori_push_rho_zrow(ix, iy, length, buf) BIND(C, NAME='libvori_push_rho_zrow')
USE ISO_C_BINDING, ONLY: C_INT, C_DOUBLE
IMPLICIT NONE
INTEGER(C_INT), VALUE :: ix
INTEGER(C_INT), VALUE :: iy
INTEGER(C_INT), VALUE :: length
REAL(C_DOUBLE) :: buf(*)
INTEGER(C_INT), VALUE :: ix, iy, length
REAL(C_DOUBLE) :: buf(*)

END FUNCTION libvori_push_rho_zrow

INTEGER(C_INT) FUNCTION libvori_setBQBOverwrite(i) BIND(C, NAME='libvori_setBQBOverwrite')
USE ISO_C_BINDING, ONLY: C_INT
IMPLICIT NONE
INTEGER(C_INT), VALUE :: i
INTEGER(C_INT), VALUE :: i

END FUNCTION libvori_setBQBOverwrite

INTEGER(C_INT) FUNCTION libvori_setVoriOverwrite(i) BIND(C, NAME='libvori_setVoriOverwrite')
USE ISO_C_BINDING, ONLY: C_INT
IMPLICIT NONE
INTEGER(C_INT), VALUE :: i
INTEGER(C_INT), VALUE :: i

END FUNCTION libvori_setVoriOverwrite

INTEGER(C_INT) FUNCTION libvori_get_radius(length, buf) BIND(C, NAME='libvori_get_radius')
USE ISO_C_BINDING, ONLY: C_INT, C_DOUBLE
IMPLICIT NONE
INTEGER(C_INT), VALUE :: length
REAL(C_DOUBLE) :: buf(*)
INTEGER(C_INT), VALUE :: length
REAL(C_DOUBLE) :: buf(*)

END FUNCTION libvori_get_radius

INTEGER(C_INT) FUNCTION libvori_get_charge(length, buf) BIND(C, NAME='libvori_get_charge')
USE ISO_C_BINDING, ONLY: C_INT, C_DOUBLE
IMPLICIT NONE
INTEGER(C_INT), VALUE :: length
REAL(C_DOUBLE) :: buf(*)
INTEGER(C_INT), VALUE :: length
REAL(C_DOUBLE) :: buf(*)

END FUNCTION libvori_get_charge

INTEGER(C_INT) FUNCTION libvori_get_dipole(component, length, buf) BIND(C, NAME='libvori_get_dipole')
USE ISO_C_BINDING, ONLY: C_INT, C_DOUBLE
IMPLICIT NONE
INTEGER(C_INT), VALUE :: component
INTEGER(C_INT), VALUE :: length
REAL(C_DOUBLE) :: buf(*)
INTEGER(C_INT), VALUE :: component, length
REAL(C_DOUBLE) :: buf(*)

END FUNCTION libvori_get_dipole

INTEGER(C_INT) FUNCTION libvori_get_quadrupole(component, length, buf) BIND(C, NAME='libvori_get_quadrupole')
USE ISO_C_BINDING, ONLY: C_INT, C_DOUBLE
IMPLICIT NONE
INTEGER(C_INT), VALUE :: component
INTEGER(C_INT), VALUE :: length
REAL(C_DOUBLE) :: buf(*)
INTEGER(C_INT), VALUE :: component, length
REAL(C_DOUBLE) :: buf(*)

END FUNCTION libvori_get_quadrupole

INTEGER(C_INT) FUNCTION libvori_get_wrapped_pos(component, length, buf) BIND(C, NAME='libvori_get_wrapped_pos')
USE ISO_C_BINDING, ONLY: C_INT, C_DOUBLE
IMPLICIT NONE
INTEGER(C_INT), VALUE :: component
INTEGER(C_INT), VALUE :: length
REAL(C_DOUBLE) :: buf(*)
INTEGER(C_INT), VALUE :: component, length
REAL(C_DOUBLE) :: buf(*)

END FUNCTION libvori_get_wrapped_pos

INTEGER(C_INT) FUNCTION libvori_get_charge_center(component, length, buf) BIND(C, NAME='libvori_get_charge_center')
USE ISO_C_BINDING, ONLY: C_INT, C_DOUBLE
IMPLICIT NONE
INTEGER(C_INT), VALUE :: component
INTEGER(C_INT), VALUE :: length
REAL(C_DOUBLE) :: buf(*)
INTEGER(C_INT), VALUE :: component, length
REAL(C_DOUBLE) :: buf(*)

END FUNCTION libvori_get_charge_center

INTEGER(C_INT) FUNCTION libvori_finalize() BIND(C, NAME='libvori_finalize')
USE ISO_C_BINDING, ONLY: C_INT
IMPLICIT NONE
END FUNCTION libvori_finalize
END INTERFACE

Expand Down Expand Up @@ -642,12 +633,13 @@ SUBROUTINE entry_voronoi_or_bqb(do_voro, do_bqb, input_voro, input_bqb, unit_vor
IF (unit_voro > 0) THEN
WRITE (unit_voro, FMT="(A,I8,A,F12.4,A)") "# Simulation step ", sim_step, ", Simulation time ", &
sim_time*femtoseconds, " fs"
WRITE (unit_voro, FMT="(A)") "# ID Ord Radius PosX PosY &
& PosZ &
& Core Charge DipX DipY DipZ &
& ChgCenterX ChgCenterY ChgCenterZ QuadXX QuadXY &
& QuadXZ QuadYX QuadYY&
& QuadYZ QuadZX QuadZY QuadZZ"
WRITE (unit_voro, FMT="(A,21A20)") "# Atom Z", &
"Radius", "Position(X)", "Position(Y)", "Position(Z)", &
"Z(eff)", "Charge", "Dipole(X)", "Dipole(Y)", "Dipole(Z)", &
"ChargeCenter(X)", "ChargeCenter(Y)", "ChargeCenter(Z)", &
"Quadrupole(XX)", "Quadrupole(XY)", "Quadrupole(XZ)", &
"Quadrupole(YX)", "Quadrupole(YY)", "Quadrupole(YZ)", &
"Quadrupole(ZX)", "Quadrupole(ZY)", "Quadrupole(ZZ)"
DO i1 = 1, natom
WRITE (unit_voro, FMT="(2I6,21F20.10)") &
i1, &
Expand Down

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