/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/sirius/ |
H A D | sirout.F | 400 & POTNUC,(EMCSCF-POTNUC-ESOLT) 404 & POTNUC,(EMCSCF-POTNUC-ESOLT) 411 WRITE (LUPRI,5023) EMCSCF,POTNUC,(EMCSCF-POTNUC-ESOLT) 415 & POTNUC,(EMCSCF-POTNUC-ESOLT) 419 & POTNUC,(EMCSCF-POTNUC-ESOLT)
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H A D | sirorb.F | 274 EMCSCF = POTNUC + EMCMY + EMCACT + EDFTY 277 * WRITE (LUW4,1015) POTNUC,EMCMY,EMCACT 281 IF (P6FLAG(1))WRITE (LUPRI,1015) POTNUC,EMCMY,EMCACT
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H A D | siropt.F | 569 EMCSCF = POTNUC + EMY + EACTIV + ESOLT + EQM3 587 WRITE (LUW4,1015) POTNUC,EMYTMP,EACTIV 592 WRITE (LUPRI,1015) POTNUC,EMYTMP,EACTIV 2788 WRITE (LUSIFC) POTNUC,EMY,EACTIV,EMCSCF, 2884 WRITE (LUSIFC) GRDNRM,POTNUC,EMY,EACTIV,ESOLT,EMCSCF 2903 WRITE (LUSIFC) GRDNRM,POTNUC,EMY,EACTIV,ESOLT,EMCSCF 3122 * (NORB(I),I=1,NSYM),(MBAS1(I),I=1,NSYM),POTNUC,EMCSCF 3129 * (NORB(I),I=1,NSYM),(NBAS(I),I=1,NSYM),POTNUC,EMCSCF 3187 * (NBAS(I),I=1,NSYM),POTNUC,EMCSCF 3213 * NORB2L+NOCL,NBASL,POTNUC,EMCSCF [all …]
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H A D | sirupd.F | 474 EMCSCF = POTNUC + EMY + EACTIV 479 IF (P4FLAG(2)) WRITE (LUW4,1015) POTNUC,EMY,EACTIV 482 * WRITE (LUPRI,1015) POTNUC,EMY,EACTIV
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H A D | sirci.F | 583 ECIAUX = ELRCI+EMYDFTAUX+ESRDV-POTNUC 595 WRITE(LUPRI,805) 'POTNUC :',POTNUC 777 EMY_CI = EMY_CI + POTNUC 2671 WRITE (LUSIFC) POTNUC,EMY,ECACTV,ECIREF,ISTACI,ISPIN,NACTEL, 2975 EMY = EMY + POTNUC
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H A D | sirgp.F | 1238 READ (LUONEL) NSYM,(NBAS(ISYM),ISYM=1,NSYM),POTNUC 1732 IF (abs(XPOTNUC-POTNUC) .gt. THRSUP) THEN 2256 IF (POTNUC .NE. POTNUC_IFC)
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/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/include/ |
H A D | frame.h | 1 COMMON /FRAME/ POTNUC, DPNUC(3), QPNUC(6)
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H A D | infinp.h | 56 REAL*8 SPIN, POTNUC, EPSOL,EPSTAT,EPPN,RSOL, & 62 COMMON /RELINP/ SPIN, POTNUC, EPSOL,EPSTAT,EPPN,RSOL(3), &
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/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/soppa/ |
H A D | so_moenergy.F | 39 READ (LUSIFC) POTNUC,EMY,EACTIV,EMCSCF,ISTATE,ISPIN,NACTEL,
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/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/abacus/ |
H A D | abaset.F | 113 POTNUC = EPOT 211 READ (LUSIFC) GRDNRM,POTNUC,EMY,EACTIV,ESOLT,EMCSCF
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H A D | abafmm.F | 336 ELNCLS = EL1CLS + EL2CLS + POTNUC 349 & ' nuclear repulsion ',D0,POTNUC,POTNUC
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H A D | abawfn.F | 272 & 'NUCLEAR REPULSION=',POTNUC,
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/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/cc/ |
H A D | rpa_grad.F | 1351 READ (LUSIFC) POTNUC 1355 WRITE(LUPRI,*) 'NUCLEAR :',POTNUC 1359 WRITE(LUPRI,*) 'TOTAL :',POTNUC+ECCSD1+ECCSD2
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H A D | cc_grad2e.F | 1144 READ (LUSIFC) POTNUC 1147 WRITE(LUPRI,*) 'NUCLEAR :',POTNUC 1150 WRITE(LUPRI,*) 'TOTAL :',POTNUC+ECCSD1+ECCSD2
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H A D | cc_fop.F | 1080 READ (LUSIFC) POTNUC 1243 POTNUC = DUMMY 1250 READ (LUSIFC) POTNUC 1257 CALL CC_DEN_RCCD(POTNUC,WORK(KETAAI),WORK(KZKAM), 1268 POTNUC = DUMMY 1275 READ (LUSIFC) POTNUC 1455 READ (LUSIFC) POTNUC 2890 * WORK(KEND1),LWRK1,EN2,POTNUC,ESCF, 8059 READ (LUSIFC) POTNUC 8062 ECCSD = ECCSD1 + RE2DAR + POTNUC [all …]
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H A D | cc_2eexp_1.F | 1469 READ (LUSIFC) POTNUC 1472 ECCSD = ECCSD1 + RE2DAR + POTNUC 1481 WRITE(LUPRI,*) 'Nuc. Pot. energy = ',POTNUC
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H A D | cc_2eexp_2.F | 1510 READ (LUSIFC) POTNUC 1513 ECCSD = ECCSD1 + RE2DAR + POTNUC 1522 WRITE(LUPRI,*) 'Nuc. Pot. energy = ',POTNUC
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H A D | cc_grad.F | 1532 READ (LUSIFC) POTNUC 1535 ECCSD = ECCSD1 + ECCSD2 + POTNUC 1547 WRITE(LUPRI,*) 'Nuc. Pot. energy = ',POTNUC
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H A D | cc_grad0.F | 1694 READ (LUSIFC) POTNUC 1698 WRITE(LUPRI,*) 'NUCLEAR :',POTNUC 1701 WRITE(LUPRI,*) 'TOTAL :',POTNUC+ECCSD1+ECCSD2
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H A D | ccpt_den.F | 20 SUBROUTINE CC_DEN_PTFC(POTNUC,ETAAI,ZKDIA,WORK,LWORK, argument 1595 ECCSD = ECCSD1 + ECCSD2 + POTNUC 1606 WRITE(LUPRI,'(A,f15.10)') 'Nuc. Pot. energy = ',POTNUC 1608 & ECCSD1+EN1PT+ECCSD2+EN2PT+SKAPEP + POTNUC
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H A D | ccpt_grad0.F | 1891 READ (LUSIFC) POTNUC 1895 WRITE(LUPRI,'(a,f15.10)') 'NUCLEAR :',POTNUC 1898 WRITE(LUPRI,'(a,f15.10)') 'TOTAL :',POTNUC+ECCSD1+ECCSD2
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H A D | cc_grad_1.F | 1690 READ (LUSIFC) POTNUC 1693 ECCSD = ECCSD1 + ECCSD2 + POTNUC 1706 WRITE(LUPRI,*) 'Nuc. Pot. energy = ',POTNUC
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/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/main/ |
H A D | dalgnr.F | 103 POTNUC = POTNCB 236 POTNCB = POTNUC 988 READ (LUSIFC) POTNUC,EMY,EACTIV,ERGMOL
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/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/choles/ |
H A D | cc_choio.F | 1542 SUBROUTINE CHO_RDSIR(POTNUC,ESCF,FOCKD,CMO,WORK,LWORK,RDE,RDF,RDC) 1580 READ(LUSIRG) POTNUC,EMY,EACTIV,ESCF,
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/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/test/energy_srpbe_state2/result/ |
H A D | energy_srpbe_state2_H2O_cc-pVDZ.out | 1069 POTNUC : 9.055004525638 1088 POTNUC : 9.055004525638 1109 POTNUC : 9.055004525638 1130 POTNUC : 9.055004525638 1151 POTNUC : 9.055004525638 1172 POTNUC : 9.055004525638
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