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Searched refs:ESOLT (Results 1 – 21 of 21) sorted by relevance

/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/sirius/
H A Dsirout.F351 WRITE(LUPRI,'(5X,A24,F20.12)') 'Solvation energy: ',ESOLT
379 ESOLT = D0
400 & POTNUC,(EMCSCF-POTNUC-ESOLT)
404 & POTNUC,(EMCSCF-POTNUC-ESOLT)
406 IF (FLAG(16) .OR. PCM) WRITE (LUPRI,5025) ESOLT
407 IF (USE_PELIB()) WRITE(LUPRI,5026) ESOLT
411 WRITE (LUPRI,5023) EMCSCF,POTNUC,(EMCSCF-POTNUC-ESOLT)
415 & POTNUC,(EMCSCF-POTNUC-ESOLT)
419 & POTNUC,(EMCSCF-POTNUC-ESOLT)
429 IF (FLAG(16)) WRITE (LUPRI,5025) ESOLT
[all …]
H A Dsirsolpcm.F23 SUBROUTINE PCMGRD(CREF,CMO,INDXCI,DV,G,ESOLT,WRK,LFREE) argument
425 ESOLT = - DP5 * TJEN + DP5 * PCMNE + PCMNN
428 WRITE(LUPRI,'(4f20.15)') ESOLT, TJEN, PCMNE, PCMNN
438 CALL NEQENR(ESOLT,WRK(KMPOT),WRK(KQSEGR),WRK(KPOTGR),WRK(KPOT),
555 ESOLT = D0
748 ESOLT = DP5 * (PCMEN + PCMNE + PCMEE + PCMNN) +
774 WRITE(LUPRI,*) 'ESOLT', ESOLT
1417 SUBROUTINE NEQENR(ESOLT,POTMAT,QSEGR,POTGR,POT,WORK,LWRK)
1502 WRITE(LUPRI,*)'ESOLT =', ESOLT
1506 ESOLT = ESOLT + QSSLW - PORT
[all …]
H A Dsiropt.F541 ESOLT = D0
596 IF (SOLVNT) WRITE (LUW4,1016) ESOLT
597 IF (PCM) WRITE (LUW4,1019) ESOLT
599 IF (QMMM) WRITE (LUW4,1017) ESOLT
600 IF (USE_PELIB()) WRITE (LUW4,1021) ESOLT
603 IF (SOLVNT) WRITE (LUPRI,1016) ESOLT
604 IF (PCM) WRITE (LUPRI,1019) ESOLT
606 IF (QMMM) WRITE (LUPRI,1017) ESOLT
607 IF (USE_PELIB()) WRITE(LUPRI,1021) ESOLT
745 * WRK(KDV),WRK(KGTOT),ESOLT,
[all …]
H A Dsirdiis.F875 ESOLT = D0
897 & WRK(KFCSOL),ESOLT,
946 & DUMMY,.FALSE.,ESOLT,WRK(KFREE),
974 TEMP = ESOLT
980 & DUMMY,.FALSE.,ESOLT,WRK(KFREE),
984 ESOLT = ESOLT + TEMP
985 XTEST2 = ESOLT
1012 ESOLT = PE_ENERGY
1086 EMCSCF = EMY + EACTIV + EPOT + ESOLT
1139 & '@',ITDIIS,EMCSCF,ESOLT,GRDNRM,EMCDIF
[all …]
H A Dsirsol.F605 SUBROUTINE SOLGRD(CREF,CMO,INDXCI,DV,G,ESOLT,ERLM,WRK,LFREE)
995 ESOLT = D0
1003 ESOLT = ESOLT + ERLM(LM,1)
1026 SUBROUTINE SOLFCK(DCAO,DVAO,FSOL,CMO,TLM,MOBAS,ESOLT,
1208 ESOLT = D0
1262 ESOLT = ESOLT + TLM(LM,1)
H A Dsirqmmm.F80 SUBROUTINE QMMM_FCK_AO(FSOL,DCAO,ESOLT,WRK,LWRK,IPRINT) argument
147 CALL PARQMMM_M(DCAO,WRK(KTAO),ESOLT,LOCDEB,
205 SUBROUTINE QMMM_CHARGE(DCAO,ESOLT,TAO,LOCDEB,FIRST, argument
291 ESOLT = ECHART
313 SUBROUTINE QMMM_DIPOLE(DCAO,ESOLT,TAO,LOCDEB,FIRST, argument
398 ESOLT = ESOLT + EDIPT
420 SUBROUTINE QMMM_QUADPOLE(DCAO,ESOLT,TAO,LOCDEB,FIRST, argument
504 ESOLT = ESOLT + EQUADT
527 SUBROUTINE QMMM_POLARI(DCAO,ESOLT,TAO,LOCDEB, argument
732 ESOLT = ESOLT + EPOLT
[all …]
H A Dsirqm3.F1806 CALL QM3FCK(WRK(KDENS),WRK(KDENS),WRK(KFSOLAO),ESOLT,
/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/include/
H A Dinfopt.h4 real(8) :: THQMIN,THQLIN,THQKVA,GAMMA,RBETA,STPC,STPO,ESOLT,ECORR
12 & STPC,STPO, ESOLT, ECORR
/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/test/srdft/
H A DOR_hf.tst565 PCMFCK: PCMEE, PCMEN, PCMNE, PCMNN, ESOLT -225.33767 225.42783 225.42688 -112.77476 -0.016…
568 PCMFCK: PCMEE, PCMEN, PCMNE, PCMNN, ESOLT -225.83172 225.68112 225.68099 -112.77476 -0.009…
571 PCMFCK: PCMEE, PCMEN, PCMNE, PCMNN, ESOLT -225.64622 225.58701 225.58647 -112.77476 -0.011…
574 PCMFCK: PCMEE, PCMEN, PCMNE, PCMNN, ESOLT -225.63799 225.58265 225.58216 -112.77476 -0.011…
577 PCMFCK: PCMEE, PCMEN, PCMNE, PCMNN, ESOLT -225.64523 225.58593 225.58543 -112.77476 -0.011…
580 PCMFCK: PCMEE, PCMEN, PCMNE, PCMNN, ESOLT -225.64265 225.58457 225.58408 -112.77476 -0.011…
583 PCMFCK: PCMEE, PCMEN, PCMNE, PCMNN, ESOLT -225.64258 225.58451 225.58402 -112.77476 -0.011…
586 PCMFCK: PCMEE, PCMEN, PCMNE, PCMNN, ESOLT -225.64247 225.58444 225.58395 -112.77476 -0.011…
589 PCMFCK: PCMEE, PCMEN, PCMNE, PCMNN, ESOLT -225.64241 225.58441 225.58392 -112.77476 -0.011…
592 PCMFCK: PCMEE, PCMEN, PCMNE, PCMNN, ESOLT -225.64241 225.58441 225.58392 -112.77476 -0.011…
[all …]
H A DECD.tst562 PCMFCK: PCMEE, PCMEN, PCMNE, PCMNN, ESOLT -225.22818 225.31524 225.31425 -112.71685 -0.016…
565 PCMFCK: PCMEE, PCMEN, PCMNE, PCMNN, ESOLT -225.71634 225.56549 225.56542 -112.71685 -0.009…
568 PCMFCK: PCMEE, PCMEN, PCMNE, PCMNN, ESOLT -225.53315 225.47256 225.47204 -112.71685 -0.011…
571 PCMFCK: PCMEE, PCMEN, PCMNE, PCMNN, ESOLT -225.52499 225.46824 225.46777 -112.71685 -0.011…
574 PCMFCK: PCMEE, PCMEN, PCMNE, PCMNN, ESOLT -225.53224 225.47152 225.47105 -112.71685 -0.011…
577 PCMFCK: PCMEE, PCMEN, PCMNE, PCMNN, ESOLT -225.52968 225.47018 225.46971 -112.71685 -0.011…
580 PCMFCK: PCMEE, PCMEN, PCMNE, PCMNN, ESOLT -225.52961 225.47011 225.46964 -112.71685 -0.011…
583 PCMFCK: PCMEE, PCMEN, PCMNE, PCMNN, ESOLT -225.52949 225.47004 225.46957 -112.71685 -0.011…
586 PCMFCK: PCMEE, PCMEN, PCMNE, PCMNN, ESOLT -225.52944 225.47001 225.46954 -112.71685 -0.011…
589 PCMFCK: PCMEE, PCMEN, PCMNE, PCMNN, ESOLT -225.52944 225.47001 225.46955 -112.71685 -0.011…
[all …]
H A Dpolar.tst584 PCMFCK: PCMEE, PCMEN, PCMNE, PCMNN, ESOLT -47.33014 54.10741 54.10737 -30.92953 -0.487…
587 PCMFCK: PCMEE, PCMEN, PCMNE, PCMNN, ESOLT -47.72041 54.29944 54.29936 -30.92953 -0.490…
590 PCMFCK: PCMEE, PCMEN, PCMNE, PCMNN, ESOLT -47.61268 54.25841 54.25841 -30.92953 -0.477…
593 PCMFCK: PCMEE, PCMEN, PCMNE, PCMNN, ESOLT -47.65574 54.27590 54.27587 -30.92953 -0.481…
596 PCMFCK: PCMEE, PCMEN, PCMNE, PCMNN, ESOLT -47.63986 54.26809 54.26806 -30.92953 -0.481…
599 PCMFCK: PCMEE, PCMEN, PCMNE, PCMNN, ESOLT -47.62756 54.26197 54.26194 -30.92953 -0.481…
602 PCMFCK: PCMEE, PCMEN, PCMNE, PCMNN, ESOLT -47.62787 54.26209 54.26207 -30.92953 -0.481…
605 PCMFCK: PCMEE, PCMEN, PCMNE, PCMNN, ESOLT -47.62733 54.26183 54.26180 -30.92953 -0.481…
608 PCMFCK: PCMEE, PCMEN, PCMNE, PCMNN, ESOLT -47.62733 54.26183 54.26180 -30.92953 -0.481…
611 PCMFCK: PCMEE, PCMEN, PCMNE, PCMNN, ESOLT -47.62732 54.26183 54.26180 -30.92953 -0.481…
H A Dpcm_excit.tst586 PCMFCK: PCMEE, PCMEN, PCMNE, PCMNN, ESOLT -47.33014 54.10741 54.10737 -30.92953 -0.487…
589 PCMFCK: PCMEE, PCMEN, PCMNE, PCMNN, ESOLT -47.72041 54.29944 54.29936 -30.92953 -0.490…
592 PCMFCK: PCMEE, PCMEN, PCMNE, PCMNN, ESOLT -47.61268 54.25841 54.25841 -30.92953 -0.477…
595 PCMFCK: PCMEE, PCMEN, PCMNE, PCMNN, ESOLT -47.65574 54.27590 54.27587 -30.92953 -0.481…
598 PCMFCK: PCMEE, PCMEN, PCMNE, PCMNN, ESOLT -47.63986 54.26809 54.26806 -30.92953 -0.481…
601 PCMFCK: PCMEE, PCMEN, PCMNE, PCMNN, ESOLT -47.62756 54.26197 54.26194 -30.92953 -0.481…
604 PCMFCK: PCMEE, PCMEN, PCMNE, PCMNN, ESOLT -47.62787 54.26209 54.26207 -30.92953 -0.481…
607 PCMFCK: PCMEE, PCMEN, PCMNE, PCMNN, ESOLT -47.62733 54.26183 54.26180 -30.92953 -0.481…
610 PCMFCK: PCMEE, PCMEN, PCMNE, PCMNN, ESOLT -47.62733 54.26183 54.26180 -30.92953 -0.481…
613 PCMFCK: PCMEE, PCMEN, PCMNE, PCMNN, ESOLT -47.62732 54.26183 54.26180 -30.92953 -0.481…
H A Dlf_hfnosym_linres.tst519 PCMFCK: PCMEE, PCMEN, PCMNE, PCMNN, ESOLT -60.70694 60.59333 60.59323 -30.26166 -0.021…
522 PCMFCK: PCMEE, PCMEN, PCMNE, PCMNN, ESOLT -60.51509 60.51878 60.51878 -30.26166 -0.000…
525 PCMFCK: PCMEE, PCMEN, PCMNE, PCMNN, ESOLT -60.59920 60.55819 60.55817 -30.26166 -0.003…
528 PCMFCK: PCMEE, PCMEN, PCMNE, PCMNN, ESOLT -60.59745 60.55751 60.55748 -30.26166 -0.002…
531 PCMFCK: PCMEE, PCMEN, PCMNE, PCMNN, ESOLT -60.59686 60.55723 60.55720 -30.26166 -0.002…
534 PCMFCK: PCMEE, PCMEN, PCMNE, PCMNN, ESOLT -60.59653 60.55708 60.55705 -30.26166 -0.002…
537 PCMFCK: PCMEE, PCMEN, PCMNE, PCMNN, ESOLT -60.59649 60.55706 60.55703 -30.26166 -0.002…
540 PCMFCK: PCMEE, PCMEN, PCMNE, PCMNN, ESOLT -60.59649 60.55706 60.55703 -30.26166 -0.002…
H A Dtpa_pcm_sym.tst602 PCMFCK: PCMEE, PCMEN, PCMNE, PCMNN, ESOLT -33.44278 38.17950 38.17950 -21.79448 -0.336…
605 PCMFCK: PCMEE, PCMEN, PCMNE, PCMNN, ESOLT -33.72699 38.32822 38.32822 -21.79448 -0.329…
608 PCMFCK: PCMEE, PCMEN, PCMNE, PCMNN, ESOLT -33.54188 38.23295 38.23295 -21.79448 -0.332…
611 PCMFCK: PCMEE, PCMEN, PCMNE, PCMNN, ESOLT -33.62132 38.27463 38.27463 -21.79448 -0.330…
614 PCMFCK: PCMEE, PCMEN, PCMNE, PCMNN, ESOLT -33.61468 38.27125 38.27125 -21.79448 -0.330…
617 PCMFCK: PCMEE, PCMEN, PCMNE, PCMNN, ESOLT -33.60920 38.26844 38.26844 -21.79448 -0.330…
620 PCMFCK: PCMEE, PCMEN, PCMNE, PCMNN, ESOLT -33.60984 38.26876 38.26876 -21.79448 -0.330…
623 PCMFCK: PCMEE, PCMEN, PCMNE, PCMNN, ESOLT -33.60966 38.26867 38.26867 -21.79448 -0.330…
626 PCMFCK: PCMEE, PCMEN, PCMNE, PCMNN, ESOLT -33.60965 38.26867 38.26867 -21.79448 -0.330…
629 PCMFCK: PCMEE, PCMEN, PCMNE, PCMNN, ESOLT -33.60965 38.26867 38.26867 -21.79448 -0.330…
H A Dshield_spin.tst668 PCMFCK: PCMEE, PCMEN, PCMNE, PCMNN, ESOLT -67.91025 67.76686 67.76757 -33.83630 -0.024…
672 PCMFCK: PCMEE, PCMEN, PCMNE, PCMNN, ESOLT -68.11382 67.85685 67.85774 -33.83630 -0.035…
676 PCMFCK: PCMEE, PCMEN, PCMNE, PCMNN, ESOLT -68.10684 67.86133 67.86238 -33.83630 -0.027…
680 PCMFCK: PCMEE, PCMEN, PCMNE, PCMNN, ESOLT -68.03871 67.82931 67.83024 -33.83630 -0.025…
684 PCMFCK: PCMEE, PCMEN, PCMNE, PCMNN, ESOLT -68.06954 67.84353 67.84449 -33.83630 -0.027…
688 PCMFCK: PCMEE, PCMEN, PCMNE, PCMNN, ESOLT -68.06952 67.84350 67.84447 -33.83630 -0.027…
692 PCMFCK: PCMEE, PCMEN, PCMNE, PCMNN, ESOLT -68.06953 67.84350 67.84447 -33.83630 -0.027…
696 PCMFCK: PCMEE, PCMEN, PCMNE, PCMNN, ESOLT -68.06953 67.84350 67.84447 -33.83630 -0.027…
H A DBterm_sym.tst597 PCMFCK: PCMEE, PCMEN, PCMNE, PCMNN, ESOLT -26.63485 26.61972 26.61963 -13.31225 -0.010…
601 PCMFCK: PCMEE, PCMEN, PCMNE, PCMNN, ESOLT -26.72603 26.66724 26.66722 -13.31225 -0.008…
605 PCMFCK: PCMEE, PCMEN, PCMNE, PCMNN, ESOLT -26.64088 26.62576 26.62570 -13.31225 -0.006…
609 PCMFCK: PCMEE, PCMEN, PCMNE, PCMNN, ESOLT -26.70508 26.65498 26.65493 -13.31225 -0.009…
613 PCMFCK: PCMEE, PCMEN, PCMNE, PCMNN, ESOLT -26.69366 26.65021 26.65016 -13.31225 -0.008…
617 PCMFCK: PCMEE, PCMEN, PCMNE, PCMNN, ESOLT -26.69394 26.65031 26.65026 -13.31225 -0.008…
621 PCMFCK: PCMEE, PCMEN, PCMNE, PCMNN, ESOLT -26.69399 26.65033 26.65028 -13.31225 -0.008…
625 PCMFCK: PCMEE, PCMEN, PCMNE, PCMNN, ESOLT -26.69398 26.65033 26.65028 -13.31225 -0.008…
/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/rsp/
H A Dlagrang.F197 * ESOLT,WRK(KWRK1),WRK(KWRK2),LWRK1,NDREF,IREFSY)
200 * ESOLT,WRK(KWRK2),LWRK1,NDREF,IREFSY)
865 SUBROUTINE SOLGDT(CREF,CMO,INDXCI,DV,G,ESOLT,ERLM,WRK,
1284 ESOLT = D0
1292 ESOLT = ESOLT + ERLM(LM,1)
1407 SUBROUTINE PCMGDT(CREF,CMO,INDXCI,DV,G,ESOLT,WRK,LFREE,
/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/qmcmm/
H A Dfock.F90791 & 'Total QM/NP/MM energy :', ESOLT
807 & 'Total QM/NP/MM energy :', ESOLT
/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/test/pcm_shield_spin/result/
H A Dshield_spin_C2H3Li_STO-3G.out590 PCMFCK: PCMEE, PCMEN, PCMNE, PCMNN, ESOLT -67.91025 67.76686 67.76757 -33.83630 -0.024…
594 PCMFCK: PCMEE, PCMEN, PCMNE, PCMNN, ESOLT -68.11382 67.85685 67.85774 -33.83630 -0.035…
598 PCMFCK: PCMEE, PCMEN, PCMNE, PCMNN, ESOLT -68.10684 67.86133 67.86238 -33.83630 -0.027…
602 PCMFCK: PCMEE, PCMEN, PCMNE, PCMNN, ESOLT -68.03871 67.82931 67.83024 -33.83630 -0.025…
606 PCMFCK: PCMEE, PCMEN, PCMNE, PCMNN, ESOLT -68.06954 67.84353 67.84449 -33.83630 -0.027…
610 PCMFCK: PCMEE, PCMEN, PCMNE, PCMNN, ESOLT -68.06952 67.84350 67.84447 -33.83630 -0.027…
614 PCMFCK: PCMEE, PCMEN, PCMNE, PCMNN, ESOLT -68.06953 67.84350 67.84447 -33.83630 -0.027…
618 PCMFCK: PCMEE, PCMEN, PCMNE, PCMNN, ESOLT -68.06953 67.84350 67.84447 -33.83630 -0.027…
/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/cc/
H A Dcc_slv.F214 SUBROUTINE CC_SLVE(ESOLT,AODEN,ETLM,WORK,LWORK)
420 ESOLT = ZERO
431 ESOLT = ESOLT + ETLM(LM,1)
/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/abacus/
H A Dabaset.F211 READ (LUSIFC) GRDNRM,POTNUC,EMY,EACTIV,ESOLT,EMCSCF