Searched defs:PULAY (Results 1 – 3 of 3) sorted by relevance
| /dports/science/latte/LATTE-1.2.2/src/ |
| H A D | pulay_bkp.F90 | 22 SUBROUTINE PULAY subroutine
44 REAL(LATTEPREC) :: FTMP_PULAY(3), FTMP_COUL(3), FTMP_SPIN(3) argument
45 REAL(LATTEPREC) :: MAXRCUT, MAXRCUT2
46 REAL(LATTEPREC) :: WSPINI, WSPINJ
47 REAL(LATTEPREC) :: MYDFDA, MYDFDB, MYDFDR, RCUTTB
49 REAL(LATTEPREC), EXTERNAL :: DFDA, DFDB, DFDR
50 LOGICAL PATH
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| H A D | pulay.F90 | 22 SUBROUTINE PULAY subroutine
44 REAL(LATTEPREC) :: FTMP_PULAY(3), FTMP_COUL(3), FTMP_SPIN(3) argument
45 REAL(LATTEPREC) :: MAXRCUT, MAXRCUT2
46 REAL(LATTEPREC) :: WSPINI, WSPINJ
47 REAL(LATTEPREC) :: MYDFDA, MYDFDB, MYDFDR, RCUTTB
49 REAL(LATTEPREC), EXTERNAL :: DFDA, DFDB, DFDR
50 LOGICAL PATH
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| /dports/biology/mopac/mopac7-1.15/fortran/ |
| H A D | interp.f | 567 * PULAY USES DR. PETER PULAY'S METHOD FOR CONVERGENCE. argument
597 DEBUG=(INDEX(KEYWRD,'DEBUGPULAY') .NE.0) argument
621 10 FOCK((I-1)*MFOCK+LFOCK)=F(I)
635 20 EMAT(I,LFOCK)=EMAT(LFOCK,I)
641 30 EMAT(I,J)=EMAT(I,J)*CONST
645 40 WRITE(6,'(6E13.6)')(EMAT(J,I),J=1,NFOCK1)
651 50 EVEC(L)=EMAT(I,J)
655 60 EMAT(I,J)=EMAT(I,J)*CONST
678 70 COEFFS(I)=-EVEC(I+IL)
690 80 SUM=SUM+COEFFS(J)*FOCK(J+II)
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