Home
last modified time | relevance | path

Searched refs:POTNUC (Results 1 – 25 of 66) sorted by relevance

123

/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/sirius/
H A Dsirout.F400 & 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)
H A Dsirorb.F274 EMCSCF = POTNUC + EMCMY + EMCACT + EDFTY
277 * WRITE (LUW4,1015) POTNUC,EMCMY,EMCACT
281 IF (P6FLAG(1))WRITE (LUPRI,1015) POTNUC,EMCMY,EMCACT
H A Dsiropt.F569 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 …]
H A Dsirupd.F474 EMCSCF = POTNUC + EMY + EACTIV
479 IF (P4FLAG(2)) WRITE (LUW4,1015) POTNUC,EMY,EACTIV
482 * WRITE (LUPRI,1015) POTNUC,EMY,EACTIV
H A Dsirci.F583 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
H A Dsirgp.F1238 READ (LUONEL) NSYM,(NBAS(ISYM),ISYM=1,NSYM),POTNUC
1732 IF (abs(XPOTNUC-POTNUC) .gt. THRSUP) THEN
2256 IF (POTNUC .NE. POTNUC_IFC)
/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/include/
H A Dframe.h1 COMMON /FRAME/ POTNUC, DPNUC(3), QPNUC(6)
H A Dinfinp.h56 REAL*8 SPIN, POTNUC, EPSOL,EPSTAT,EPPN,RSOL, &
62 COMMON /RELINP/ SPIN, POTNUC, EPSOL,EPSTAT,EPPN,RSOL(3), &
/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/soppa/
H A Dso_moenergy.F39 READ (LUSIFC) POTNUC,EMY,EACTIV,EMCSCF,ISTATE,ISPIN,NACTEL,
/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/abacus/
H A Dabaset.F113 POTNUC = EPOT
211 READ (LUSIFC) GRDNRM,POTNUC,EMY,EACTIV,ESOLT,EMCSCF
H A Dabafmm.F336 ELNCLS = EL1CLS + EL2CLS + POTNUC
349 & ' nuclear repulsion ',D0,POTNUC,POTNUC
H A Dabawfn.F272 & 'NUCLEAR REPULSION=',POTNUC,
/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/cc/
H A Drpa_grad.F1351 READ (LUSIFC) POTNUC
1355 WRITE(LUPRI,*) 'NUCLEAR :',POTNUC
1359 WRITE(LUPRI,*) 'TOTAL :',POTNUC+ECCSD1+ECCSD2
H A Dcc_grad2e.F1144 READ (LUSIFC) POTNUC
1147 WRITE(LUPRI,*) 'NUCLEAR :',POTNUC
1150 WRITE(LUPRI,*) 'TOTAL :',POTNUC+ECCSD1+ECCSD2
H A Dcc_fop.F1080 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 …]
H A Dcc_2eexp_1.F1469 READ (LUSIFC) POTNUC
1472 ECCSD = ECCSD1 + RE2DAR + POTNUC
1481 WRITE(LUPRI,*) 'Nuc. Pot. energy = ',POTNUC
H A Dcc_2eexp_2.F1510 READ (LUSIFC) POTNUC
1513 ECCSD = ECCSD1 + RE2DAR + POTNUC
1522 WRITE(LUPRI,*) 'Nuc. Pot. energy = ',POTNUC
H A Dcc_grad.F1532 READ (LUSIFC) POTNUC
1535 ECCSD = ECCSD1 + ECCSD2 + POTNUC
1547 WRITE(LUPRI,*) 'Nuc. Pot. energy = ',POTNUC
H A Dcc_grad0.F1694 READ (LUSIFC) POTNUC
1698 WRITE(LUPRI,*) 'NUCLEAR :',POTNUC
1701 WRITE(LUPRI,*) 'TOTAL :',POTNUC+ECCSD1+ECCSD2
H A Dccpt_den.F20 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
H A Dccpt_grad0.F1891 READ (LUSIFC) POTNUC
1895 WRITE(LUPRI,'(a,f15.10)') 'NUCLEAR :',POTNUC
1898 WRITE(LUPRI,'(a,f15.10)') 'TOTAL :',POTNUC+ECCSD1+ECCSD2
H A Dcc_grad_1.F1690 READ (LUSIFC) POTNUC
1693 ECCSD = ECCSD1 + ECCSD2 + POTNUC
1706 WRITE(LUPRI,*) 'Nuc. Pot. energy = ',POTNUC
/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/main/
H A Ddalgnr.F103 POTNUC = POTNCB
236 POTNCB = POTNUC
988 READ (LUSIFC) POTNUC,EMY,EACTIV,ERGMOL
/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/choles/
H A Dcc_choio.F1542 SUBROUTINE CHO_RDSIR(POTNUC,ESCF,FOCKD,CMO,WORK,LWORK,RDE,RDF,RDC)
1580 READ(LUSIRG) POTNUC,EMY,EACTIV,ESCF,
/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/test/energy_srpbe_state2/result/
H A Denergy_srpbe_state2_H2O_cc-pVDZ.out1069 POTNUC : 9.055004525638
1088 POTNUC : 9.055004525638
1109 POTNUC : 9.055004525638
1130 POTNUC : 9.055004525638
1151 POTNUC : 9.055004525638
1172 POTNUC : 9.055004525638

123