| /dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/dft/ |
| H A D | dft_mag.F | 49 KFMAT = KDMAT + N2BASX
50 KLAST = KFMAT + 3*N2BASX
54 CALL DZERO(WORK(KFMAT),3*N2BASX)
63 & DFTBRHS1,WORK(KFMAT),ELE)
68 IJADR = KFMAT + N2BASX*(K-1) + NBAST*(J-1) + I - 1
69 JIADR = KFMAT + N2BASX*(K-1) + NBAST*(I-1) + J - 1
76 CALL DAXPY(3*N2BASX,D1,WORK(KFMAT),1,FD,1)
622 KFMAT = KDMAT + N2BASX
623 KLAST = KFMAT + N2BASX*3
631 CALL DZERO(WORK(KFMAT),3*N2BASX)
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| /dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/abacus/ |
| H A D | aba2tex.F | 428 KFMAT = KDMAT + NDMAT*N2BASX
429 KLAST = KFMAT + NFMAT*N2BASX
435 KFMAT = KDMAT
441 CALL DZERO(WORK(KFMAT),NFMAT*N2BASX)
492 CALL PARDRV(WORK(KFMAT),WORK(KDMAT),NDMAT,ISYMDM,IFCTYP,
510 IF (NFMAT .GT. 0) CALL DCOPY(NFMAT*N2BASX,WORK(KFMAT),1,
515 CALL PARDRV(WORK(KFMAT),WORK(KDMAT),NDMAT,ISYMDM,IFCTYP,
525 & WORK(KFCTMP),1,WORK(KFMAT),1)
540 CALL ERIPRO(WORK(KFMAT),WORK(KDMAT),NDMAT,ISYMDM,
549 CALL TWOINT(WORK(KLAST),LWRK,WORK(KHESEE),WORK(KFMAT),
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| H A D | herdirect.F | 293 KFMAT = 1
294 KDMAT = KFMAT + N2BASX*NDMAT
305 CALL SQDENS(WORK(KDTSO),WORK(KFMAT),IPRINT)
306 IF (.NOT.NODV) CALL DZERO(WORK(KFMAT+N2BASX),N2BASX)
312 CALL GETFCK(WORK(KFMAT),WORK(KDMAT),NDMAT,WORK(KLAST),LWRK,DIRECT,
319 KFMAT = 1
320 KDMAT = KFMAT + N2BASX*NDMAT
331 CALL SQDENS(WORK(KDTSO),WORK(KFMAT),IPRINT)
332 IF (.NOT.NODV) CALL DZERO(WORK(KFMAT+N2BASX),N2BASX)
336 CALL TSTDIR(WORK(KFMAT),WORK(KDMAT),NDMAT,WORK(KLAST),LWRK,IPRINT)
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| H A D | abarhs.F | 712 KFMAT = KLAST
771 KFMAT = KLAST
774 KLAST = KFMAT + NFMAT*N2BASX
793 KFMAT = KLAST
794 KDMAT = KFMAT + LFMAT
802 CALL DZERO(WORK(KFMAT),LFMAT)
854 & WORK(KFMAT),1)
2314 KFMAT = KSXMAT + N2ORBX*3
2315 KYMAT = KFMAT + N2ORBX*3
3718 KFMAT = KFOCK + N2ORBX
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| /dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/sirius/ |
| H A D | sirfcktra.F | 68 integer KFREE, LFREE, KFRSAV, KUCMO, KDMAT, KFMAT, I, J, K
266 integer KFREE, LFREE, KFRSAV, KUCMO, KDMAT, KFMAT, I, J
318 call MEMGET2('REAL','FMAT', KFMAT,MX_NDMAT*N2BASX,
332 & WORK(KDMAT), WORK(KFMAT), WORK(KFREE), LFREE)
882 integer KFREE, LFREE, KDMAT, KFMAT, KUCMO local
989 call MEMGET2('REAL','FMAT', KFMAT,MX_NDMAT*N2BASX,
1003 & WORK(KDMAT), WORK(KFMAT), WORK(KFREE), LFREE)
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| /dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/cc/ |
| H A D | ccder1.F | 50 INTEGER KDMAT, KEND, KFMAT, KISYMDM, KIFCTYP, LEND
87 KFMAT = KDMAT + NDMAT*N2BASX
88 KISYMDM = KFMAT + NDMAT*MXCOMP*NUCDEG(IATOM)*N2BASX
94 & WORK(KDMAT),WORK(KFMAT), NDMAT,
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| H A D | cc3_aamat.F | 2477 INTEGER KFMAT,KEND0,LEND0,ISYMC,ISYMK,KOFF1,KOFF2
2506 KFMAT = 1
2507 KEND0 = KFMAT + NT1AM(ISYINT)
2526 KOFF2 = KFMAT + IT1AM(ISYMC,ISYMK)
2576 KOFF = KFMAT + IT1AM(ISYMC,ISYMK) + NVIR(ISYMC)*(K - 1)
2661 KOFF2 = KFMAT + IT1AM(ISYMC,ISYMK)
2718 KOFF = KFMAT + IT1AM(ISYMC,ISYMK) + NVIR(ISYMC)*(K - 1)
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| H A D | cc3_xisd.F | 2483 INTEGER KFMAT, KABIJ, KEND, LEND
2625 KFMAT = 1
2626 KABIJ = KFMAT + NT1AM(ISYINT)
2646 KOFF2 = KFMAT + IT1AM(ISYMC,ISYMK)
2661 * NTOCK,WORK(KFMAT),1,ZERO,WORK(KABIJ),1)
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| /dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/eri/ |
| H A D | eri2par.F | 708 KFMAT = KDMAT + N2BASX
709 KCCFBT = KFMAT + N2BASX
722 CALL DZERO(WORK(KFMAT),N2BASX)
724 CALL ERIFCK(WORK(KFMAT),WORK(KDMAT),NDMAT,ISYMDM,IFCTYP,IPRINT,
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