diff options
Diffstat (limited to 'var/spack/repos/builtin/packages/dalton/soppa-2018.2.patch')
| -rw-r--r-- | var/spack/repos/builtin/packages/dalton/soppa-2018.2.patch | 93 |
1 files changed, 93 insertions, 0 deletions
diff --git a/var/spack/repos/builtin/packages/dalton/soppa-2018.2.patch b/var/spack/repos/builtin/packages/dalton/soppa-2018.2.patch new file mode 100644 index 0000000000..20162322cb --- /dev/null +++ b/var/spack/repos/builtin/packages/dalton/soppa-2018.2.patch @@ -0,0 +1,93 @@ +--- a/DALTON/soppa/so_stoppw.F ++++ b/DALTON/soppa/so_stoppw.F +@@ -1,19 +1,22 @@ + C +-C /* Deck so_stoppw */ +- SUBROUTINE SO_STOPPW(STOPP,TRGOS,ISYMTR,IEXCI,EXENG,QVAL) ++ SUBROUTINE SO_STOPPW(RSTOPP,TRGOS,ISYMTR,IEXCI,EXENG,QVAL) + C + C This routine is part of the atomic integral directSOPPA program. +-C ++C The charge Z of the incoming ions is set to 1 here. + C Zhiwen Shi (Clark), Stephan P. A. Sauer, January 2016 +-C + C PURPOSE: Calculate Stopping Power. + C +-#include "implicit.h" +-#include "cbiexc.h" +-#include "ccorb.h" ++ implicit none ++#include "cbiexc.h" ! LVEL, MXNEXI ++#include "ccorb.h" ! NSYM ++#include "pi.h" ! PI + C +- DIMENSION STOPP(3,LVEL),TRGOS(3),EXENG(NSYM,MXNEXI) +- REAL*8 QVAL,VELOC,QMAXV,QMINV ++ REAL*8, INTENT(INOUT) :: RSTOPP(3,LVEL,2) ++ REAL*8, INTENT(IN) :: TRGOS(3), EXENG(NSYM,MXNEXI), QVAL ++ INTEGER, INTENT(IN) :: ISYMTR, IEXCI ++ REAL*8 :: VELOC, QMAXV, QMINV ++ REAL*8, PARAMETER :: D4 = 4.0D0 ++ INTEGER :: IVEL + C + C------------------ + C Add to trace. +@@ -28,19 +31,52 @@ C + DO IVEL=1, LVEL + C + VELOC = VMIN+(IVEL-1)*VSTEP +-C + QMAXV = VELOC*2 + QMINV = EXENG(ISYMTR,IEXCI)/VELOC + C + IF (QMINV .LE. QMAXV) THEN + C +- IF ((QVAL .GE. QMINV) .AND. (QVAL .LE. QMAXV)) THEN ++ IF ((QVAL .GE. QMINV) .AND. (QVAL .LE. QMAXV)) THEN ++C ++ RSTOPP(1,IVEL,1) = RSTOPP(1,IVEL,1) + TRGOS(1)*QSTEP* ++ & PI*D4/(QVAL*VELOC*VELOC) ++ RSTOPP(2,IVEL,1) = RSTOPP(2,IVEL,1) + TRGOS(2)*QSTEP* ++ & PI*D4/(QVAL*VELOC*VELOC) ++ RSTOPP(3,IVEL,1) = RSTOPP(3,IVEL,1) + TRGOS(3)*QSTEP* ++ & PI*D4/(QVAL*VELOC*VELOC) ++ ++ ENDIF ++C ++C The next line makes sure that the split integration will be applied ++C after the velocity is larger than half of Q value. ++C This velocity as half of chosen Q value corresponds to ++C the highest excitation energy for given basis set. ++C i.e. integration can be split after this velocity. ++C ++ IF (VELOC .GE. QINP/2.0d0) THEN ++C ++ IF ((QVAL .GE. QMINV) .AND. (QVAL .LE. QINP) ++ & .AND. (QVAL .LE. QMAXV)) THEN ++C ++ RSTOPP(1,IVEL,2) = RSTOPP(1,IVEL,2) + TRGOS(1)*QSTEP* ++ & PI*D4/(QVAL*VELOC*VELOC) ++ RSTOPP(2,IVEL,2) = RSTOPP(2,IVEL,2) + TRGOS(2)*QSTEP* ++ & PI*D4/(QVAL*VELOC*VELOC) ++ RSTOPP(3,IVEL,2) = RSTOPP(3,IVEL,2) + TRGOS(3)*QSTEP* ++ & PI*D4/(QVAL*VELOC*VELOC) ++C ++ ENDIF ++C ++ ELSEIF ((QVAL .GE. QMINV) .AND. (QVAL .LE. QMAXV)) THEN + C +- STOPP(1,IVEL) = STOPP(1,IVEL) + TRGOS(1)*QSTEP +- STOPP(2,IVEL) = STOPP(2,IVEL) + TRGOS(2)*QSTEP +- STOPP(3,IVEL) = STOPP(3,IVEL) + TRGOS(3)*QSTEP ++ RSTOPP(1,IVEL,2) = RSTOPP(1,IVEL,2) + TRGOS(1)*QSTEP* ++ & PI*D4/(QVAL*VELOC*VELOC) ++ RSTOPP(2,IVEL,2) = RSTOPP(2,IVEL,2) + TRGOS(2)*QSTEP* ++ & PI*D4/(QVAL*VELOC*VELOC) ++ RSTOPP(3,IVEL,2) = RSTOPP(3,IVEL,2) + TRGOS(3)*QSTEP* ++ & PI*D4/(QVAL*VELOC*VELOC) + C +- ENDIF ++ ENDIF + C + ENDIF + C |