当频繁打开/关闭时,VBA会跳过写入文本文件

时间:2018-06-12 13:04:26

标签: vba file-writing

有没有人遇到以下问题:写入文本文件的VBA代码,在此过程中多次打开和关闭文件(因为有时它还需要读取同一文件)跳过实际写入文件代码的某些部分(主要在“If”块内)。此外,如果为一个文件启动代码,但是当代码被放入循环中以多次执行相同的操作(使用一组不同的输入参数)时,代码可以正常运行。更重要的是,如果我包含额外的打开/注释行写入/关闭,代码有时会按预期工作(这些注释行不会写入文本文件)。最后,如果我在代码中放置断点并按顺序按下VBEditor中的“运行”按钮,代码也会按预期完成。我的一位同事也用他的代码在不同的PC上体验过这一点。

所述问题的解决方案(似乎)如下:

我意识到多次打开/关闭文件可能不是最好的选择。由于我重写了代码以将所有“Open for Input”部分移到现在只有“Open for Append”部分的前面,所以一切正常。因此问题本身已经解决了,但我感兴趣的是: 为什么 会发生这种情况? 也许这也与其他用户有关。

此问题在升级到Windows 10和Office 2013之后的某个时间首先发生。也许它与安装的某些更新相关联。这与VBA中的读/写算法修改/扩充有关吗?

提取不相关内容的代码在这里(经常发生 not-written 问题的部分包含在“$$$$$$$$$$$$$$$最多的问题有这个部分$$$$$$$$$$$$$$$$$$$$$$$$“lines”:

Private Sub ok_Click()
    '#### ::: IeejasGeometrija IzdrukasGeometrija LapaIerakstam ApstradesApaksprogramma Uzdevums Solis
    dirnamefi = Array(, "Z:\HIN_Files\", "Z:\Ad_HIN_Files\", "", tlocdisk)
    Dim ladfst As Variant, astefst As Variant, stprim As Integer, rsect As String, ladmult As String, tlad As String, tmult As String, tsect As String ' NoSave As Boolean
    Dim oldCHKstring As String, CHKstring As String, Link0string() As String, outchk As String, darbachk As String, wasithuh As Integer, anylutil As Boolean, multiadd As String, inhinfs() As String
    Dim murr As Integer, aiiu As Integer, vibtrue As Boolean, cnames As String, tingeom As String, toutgeom As String, postSCF As Boolean, semiEmp As Boolean, ophiur As Integer, sonne As Integer
    Dim SCFmod As String, chatyp As String, gnum As Integer, gname As String, absem As String, geomcheck As String, uzdprim As String, stavokliSS() As String, multimol As Integer, multimola As Integer

    If InStr(Me.baze, "Gen") > 0 And (Me.GenBStxb.Value = "" Or IsNull(Me.GenBStxb.Value)) Then: Me.GenBStxb.BackColor = RGB(255, 200, 200): MsgBox "Please fill in Gen basis set name!": Exit Sub: Else: Me.GenBStxb.BackColor = RGB(255, 255, 255)

    SCFmod = "": anylutil = False
    postSCF = (InStr(Me.metodes, "CCSD") + InStr(Me.metodes, "MP2") + InStr(Me.metodes, "MP4") + InStr(Me.metodes, "EPT") + InStr(Me.metodes, "CASSCF") > 0)

    Select Case Me.metodes.Value
        Case "AM1", "PM3", "PM6", "PDDG", "PM3MM", "CNDO", "INDO", "MINDO", "MINDO3", "ZIndo"
        semiEmp = True: postSCF = False
        Case "MP2", "MP4(DQ)", "CCSD", "CCSD(T)", "EPT", "CASSCF", "MP4"
        semiEmp = False: postSCF = True
        Case Else
        semiEmp = False: postSCF = False
    End Select

    If Me.InGeom = "" Then: MsgBox "Nav noradita izmantojama geometrija!": Exit Sub
    If Me.FragmCkB And IsNull(Me.FragmTxtBx.Value) Then: MsgBox "Nav noradits dalijums fragmentos!": Exit Sub
    If Me.FrgGuessCkB And IsNull(Me.IzlaistSolus.Value) = False Then: If LenB(Me.IzlaistSolus.Value) > 0 Then MsgBox "Parbaudiet CHK rindas ievadfailaa! Vel nav ielabots, lai fragmenti strada kopa ar izlaistajiem."


    gname = tdisk & "\" & Me.outname_txb & ".gjf"

    UzdPar "unum", Me.Uzdevumi 'reads input from DB

    Dim nononono As Boolean, natonatonato As Boolean: nononono = False: natonatonato = False: sonne = 1

    If lapa = "ElectronicSpectrum" Then sonne = vardx(Me.istate.Value, stavokliSS(), ",")
    If Me.NaTO.Value And LenB(Me.NaTOtxb.Value) > 0 And lapa = "ElectronicSpectrum" Then: natonatonato = True
    If Me.SpinNatural.Value Or Me.NOck.Value Or Me.NOAB.Value Then nononono = True
    If Me.NBOcheck.Value Or nononono Or natonatonato Then FormchkChk.Value = True 'Or ESPcharge.Value

    Dim bjaka As Integer

    If (uzd = "ExcitedStateAbsorption" Or uzd = "ExcitedStateEmission") And vide = "vacuum" Then: MsgBox "Nevar veikt sho aprekinu vakuumaa!": Exit Sub


    OutGeomVisible 'reads from Access form

    '############################### Multimol initializes #################################################
    multimol = 1

    ReDim Preserve inhinfs(1 To multimol)
    If InStr(Me.InGeom.Value, ".chk") > 0 Then
        inhinfs(1) = Me.InGeom.Value
    Else
        inhinfs(multimol) = Dir(dirnamefi(Me.geom) & Me.InGeom.Value & ".hin")
        Do
            multimol = multimol + 1
            reDim Preserve inhinfs(1 To multimol)
            inhinfs(multimol) = Dir()
        Loop Until LenB(inhinfs(multimol)) = 0  

        multimol = multimol - 1

        ReDim Preserve inhinfs(1 To multimol)
    End If

    If IsNull(Me.OutGeom) Then Me.OutGeom.Value = ""
    If InStr(Me.OutGeom, "*") + InStr(Me.OutGeom, "?") = 0 Then multiadd = Me.OutGeom.Value Else multiadd = ""

    If multimol > 1 Then Me.OutGeom.Value = ""  
    For multimola = 1 To multimol

        '############################### Multimol begins #################################################
        Me.InGeom.Value = Replace(Replace(inhinfs(multimola), dirnamefi(Me.geom), ""), ".hin", "")

        If Me.OutGeom.Value = "" And multimol = 1 Then
            Me.OutGeom.Value = Me.InGeom.Value
        ElseIf multimol > 1 Then
            If semiEmp Then
                If multiadd <> "" Then Me.OutGeom.Value = Me.InGeom.Value & "_" & Replace(Me.metodes.Value, "-", "") & multiadd Else Me.OutGeom.Value = Me.InGeom.Value & "_" & Replace(Me.metodes.Value, "-", "")
            Else
                If multiadd <> "" Then Me.OutGeom.Value = Me.InGeom.Value & "_" & Replace(Me.metodes.Value, "-", "") & "." & Replace(Replace(Replace(Me.baze.Value, "(", ""), ")", ""), ",", ".") & multiadd Else Me.OutGeom.Value = Me.InGeom.Value & "_" & Replace(Me.metodes.Value, "-", "") & "." & Replace(Replace(Replace(Me.baze.Value, "(", ""), ")", ""), ",", ".")
            End If
        End If


        For ophiur = 1 To sonne
            For st = 1 To nst
            If st = 1 And ophiur > 1 Then GoTo nophiur2
                    If InStr(keywordsfs(st), "CalcAll") > 0 And st > 1 And InStr(Me.IzlaistSolus, "1") = 0 And Me.TsChk And (Me.TsOptGrp = 2 Or Me.TsOptGrp = 3) Then
                        gnum = FreeFile()
                        Open gname For Append As gnum
                            Print #gnum,
                            Print #gnum, "!lutil gettsqst " & dirnamefi(4) & Me.outname_txb & ".out"
                        Close #gnum
                    End If

                    If Me.geom < 3 Then
                        tingeom = Me.InGeom
                    Else
                        If Me.CHKnos = 1 Then tingeom = vardc(Me.caenames, Me.InGeom.ListIndex + 1) Else tingeom = Mid(Trim(Me.caenames), InStrRev(RTrim(Me.caenames), " "))
                    End If

                    toutgeom = tingeom

                    If izlaistfs(st) = False Then
                        PapEps = "": PapInf = "": PapRedun = "": PapReaf = "": PapRW = "": PapEPT = "": PapPop = ""
                        absem = "": bjaka = 0
                        gnum = FreeFile()

                openitdude:
                    'On Error Resume Next
                    Open gname For Append As gnum
                    Debug.Print "Opened!"
                    ' $$$$$$$$$$$$$$ MOST PROBLEMS WITH THIS SECTION $$$$$$$$$$$$$$$$$$$$$$$$$
                    If Me.AtvertPapildinat + st > 2 Then
                        If Me.AtvertPapildinat + st = 3 Then Print #gnum, "" 'should not be done...
                        Close #gnum: Open gname For Append As gnum
                        Print #gnum, ""
                        Print #gnum, "--Link1--"
                        Print #gnum, ""
                    End If
                    Close #gnum

                ' $$$$$$$$$$$$$$ MOST PROBLEMS WITH THIS SECTION -- ENDS $$$$$$$$$$$$$$$$$$$$$$$$$

                    Open gname For Append As gnum
                        Print #gnum, "%Mem=" & tmem
                        Print #gnum, "%NProcShared=" & Format(tproc)
                        If Me.LindaChk Then
                            Print #gnum, "%LindaWorkers=" & Me.LindaTxb
                            Print #gnum, "%UseSSH"
                        End If

                        If Me.link0 <> "" Then
                            murr = vardx(Me.link0.Value, Link0string)
                            For aiiu = 1 To murr
                                Print #gnum, Link0string(aiiu)
                            Next aiiu
                        End If

                        Print #gnum, ""

                        If InStr(keywordsfs(st), "Opt=(CalcAll") + InStr(keywordsfs(st), "Freq") > 0 Then
                            rsect = "#N"
                        ElseIf InStr(PapInf, "Surface") > 0 And st = nst Then 'Not (InStr(keywordsfs(st), "Opt") > 0 And ( xor uzdprim="ElSpGround") and InStr(keywordsfs(st), "Stable") = 0) Then
                            rsect = "#P"
                        ElseIf Me.submet.Value = "SAC-CI" And st = nst Then
                            rsect = "#P"
                        ElseIf Me.metodes.Value = "CASSCF" Then
                            rsect = "#P"
                        Else
                            rsect = "#T"
                        End If

                        If Me.UltraFineGrid Then rsect = rsect & " Integral(UltraFineGrid)"
                        If Me.DispersChk And Not postSCF Then
                            Select Case Me.metodes
                                Case "UHF", "RHF", "rzindo", "APFD", "wB97XD", "M11", "M062X" 'Minnesota are said by authors to be already corrected...
                                Case Else
                                    rsect = rsect & " EmpiricalDispersion=" & Me.DispersBox.Value
                            End Select
                        End If ' and not (me.metodes="UHF" or me.metodes="RHF" or me.metodes="rzindo" or

                        rsect = RTrim(Replace(Replace(rsect, ",Read,Read", ",Read"), "  ", " "))
                        rsect = Replace(rsect, ")Mix", ")")
                        Print #gnum, rsect
                        Print #gnum, ""
                        ''If st = nst Then MsgBox "rsect ok"

                        tsect = "::: " & tingeom & " " & toutgeom & " " & lapa & " " & asubfs(st) & " " & uzdprim & " " & Format(stprim)

                        If uzd = "GeometryOptimization" And Me.TsChk And Me.TsOptGrp = 1 And st = 1 Then
                            astefst = tsect
                            tsect = Replace(Replace(tsect, tingeom, "0000_000"), toutgeom, "0000_000")
                        End If

                        Print #gnum, Replace(tsect, "_", "/") ' on 08.02.2018. it was found that using underscore in Title section should be avoided (acc. to the manual)
                        Print #gnum, ""
                        tlad = Me.lad
                        tmult = Me.mult

                        If uzd = "Ionization" Or uzd = "ReorganizationEnergy" Then
                            tlad = ladfst(st)
                            tmult = (2 * Abs(tlad)) \ 2 + 1
                        ElseIf Not Me.NotCheckLadmultChk Then
                            If (InStr(toutgeom, "cation") > 0 And tlad <> 1) Or (InStr(toutgeom, "anion") > 0 And tlad < -1) Or (InStr(toutgeom, "ion") = 0 And tlad <> 0) Then MsgBox "Parbaudiet ladinus!"
                        End If

                        If cinfs(st) = "h" Then
                            readfragments inhin, fragments()
                            Print #gnum, ladmult
                            ''If st = nst Then MsgBox "tsect and ladmult ok"

                            readxyz gnum, inhin
                        Else
                            ladmult = tlad & " " & tmult: Print #gnum, ladmult
                        End If

                        If LenB(PapEps) + LenB(PapInf) + LenB(PapRedun) + LenB(PapReaf) + LenB(PapRW) + LenB(PapEPT) + LenB(PapCHK) + LenB(PapFCHT) + LenB(PapPop) Or InStr(rsect, "ADMP") > 0 Or Me.TsChk Or InStr(Me.baze, "Gen") > 0 Then
                            If LenB(PapRedun) Then
                                Print #gnum,
                                Print #gnum, PapRedun
                            End If

                            If Me.TsChk And (Me.TsOptGrp = 2 Or Me.TsOptGrp = 3) And InStr(rsect, " Opt") > 0 Then
                                Print #gnum,
                                Print #gnum, " End geometry for Q-ST-" & Me.TsOptGrp & " job"
                                Print #gnum,
                                Print #gnum, ladmult
                                readxyz gnum, dirnamefi(Me.geom) & Me.Qst2geom & ".hin"
                                If LenB(PapRedun) Then
                                    Print #gnum,
                                    Print #gnum, PapRedun
                                End If
                            End If

                            If Me.TsChk And Me.TsOptGrp = 3 And InStr(rsect, " Opt") > 0 Then
                                Print #gnum,
                                Print #gnum, " Prov. transition state geometry for Q-ST-3 job"
                                Print #gnum,
                                Print #gnum, ladmult

                                If Not (InStr(rsect, "CalcAll") > 0 And InStr(Me.IzlaistSolus, "1") = 0) Then readxyz gnum, dirnamefi(Me.geom) & Me.Qst3geom & ".hin" Else Print #gnum, "==GETTSQST=="                  

                                If LenB(PapRedun) Then
                                    Print #gnum,
                                    Print #gnum, PapRedun
                                End If
                            End If

                            If LenB(PapReaf) Then
                                Print #gnum,
                                Print #gnum, PapReaf
                            End If

                            If InStr(rsect, "ADMP") > 0 Then
                                Print #gnum,
                            End If

                            If InStr(uzd, "StateAbsorpt") + InStr(uzd, "StateEmiss") > 0 And st = 2 Then: murr = 1: aiiu = 2: Else: murr = 2: aiiu = 1

                            For wasithuh = murr To aiiu Step aiiu - murr
                                If wasithuh = 1 Then
                                    If LenB(PapEps) Then
                                        Print #gnum,
                                        Print #gnum, PapEps
                                    End If

                                    If LenB(PapInf) Then
                                        If LenB(PapEps) = 0 Then Print #gnum,
                                        Print #gnum, LTrim(PapInf)
                                    End If
                                Else
                                    If InStr(Me.baze, "Gen") > 0 And Not semiEmp Then
                                        ' $$$$$$$$$$$$$$ MOST PROBLEMS WITH THIS SECTION $$$$$$$$$$$$$$$$$$$$$$$$$
                                        If Left(Me.GenBStxb.Value, 2) = "@M" Then
                                            Print #gnum,
                                            If tlinux Then Print #gnum, "@" & dirnamefi(4) & "../basissets/" & Mid(Me.GenBStxb.Value, 2) Else Print #gnum, "@" & dirnamefi(4) & "..\basissets\" & Mid(Me.GenBStxb.Value, 2) & ".gbs"
                                        Else
                                            Dim skinkis As Integer, sviests As Integer
                                            sviests = Me.GenSelectionLst.ListCount
                                            Print #gnum,
                                            For skinkis = 0 To Me.GenSelectionLst.ListCount - 1
                                                If Left(Me.GenSelectionLst2.ItemData(skinkis), 1) = "@" Then
                                                    If tlinux Then Print #gnum, "@" & dirnamefi(4) & "../basissets/" & Mid(Me.GenSelectionLst2.ItemData(skinkis), 2) & ".gbs" Else Print #gnum, "@" & dirnamefi(4) & "..\basissets\" & Mid(Me.GenSelectionLst2.ItemData(skinkis), 2) & ".gbs"
                                                Else
                                                    Print #gnum, Me.GenSelectionLst.ItemData(skinkis)
                                                    Print #gnum, Me.GenSelectionLst2.ItemData(skinkis)
                                                    Print #gnum, "****"
                                                End If

                                                On Error Resume Next
                                                If Me.GenSelectionLst.ItemData(skinkis + 1) = "==STARTECP==" Then: sviests = skinkis + 2: Exit For
                                            Next skinkis
                                        End If
                                    End If

                                    If Me.baze = "GenECP" And Not semiEmp And Not Left(Me.GenBStxb.Value, 2) = "@M" Then
                                        Print #gnum,
                                        For skinkis = sviests To Me.GenSelectionLst.ListCount - 1
                                            If Left(Me.GenSelectionLst2.ItemData(skinkis), 1) = "@" Then
                                                If tlinux Then Print #gnum, "@" & dirnamefi(4) & "../basissets/" & Mid(Me.GenSelectionLst2.ItemData(skinkis), 2) & ".ecp" Else Print #gnum, "@" & dirnamefi(4) & "..\basissets\" & Mid(Me.GenSelectionLst2.ItemData(skinkis), 2) & ".ecp"
                                            Else
                                                Print #gnum, Me.GenSelectionLst.ItemData(skinkis)
                                                Print #gnum, Me.GenSelectionLst2.ItemData(skinkis)
                                            End If
                                        Next skinkis
                                    End If

                                    If InStr(Me.baze, "Gen") > 0 And Not semiEmp Then
                                        Print #gnum, "!"
                                        Print #gnum, "!==GENBASISSET== " & Replace(Me.GenBStxb, "@", "")
                                    End If

                                    On Error GoTo 0
                                End If
                            Next wasithuh
                            ' $$$$$$$$$$$$$$ MOST PROBLEMS WITH THIS SECTION - END $$$$$$$$$$$$$$$$$$$$$$$$$

                            If st > 1 Then
                                If asubfs(st - 1) = "Frag" Then
                                    Print #gnum,
                                    Print #gnum, PapFrag
                                End If
                            End If

                            If LenB(PapRW) Then
                                Print #gnum,
                                Print #gnum, PapRW
                            End If

                            If LenB(PapEPT) Then
                                Print #gnum,
                                Print #gnum, PapEPT
                            End If

                            If LenB(PapPop) Then
                                Print #gnum,
                                For aiiu = 1 To UBound(PapPopfs)
                                    Print #gnum, PapPopfs(aiiu)
                                Next aiiu
                            End If

                            If LenB(PapFCHT) Then
                                Print #gnum,
                                Print #gnum, Trim(PapFCHT)
                            End If

                            If LenB(PapCHK) Then
                                Print #gnum,
                                Print #gnum, PapCHK
                            End If

                        Else
                            If st > 1 Then
                                If asubfs(st - 1) = "Frag" Then
                                    Print #gnum,
                                    Print #gnum, PapFrag
                                End If
                            End If
                        End If

                        If (Me.FormchkChk Or (uzd = "GeometryOptimization" And st = 3)) And Not lapa = "ElectronicSpectrum" Then
                            If Me.FormchkEveryChk Then
                                Print #gnum,
                                On Error Resume Next
                                Print #gnum, "!lutil formchk " & outchk & " " & toutgeom & "." & Replace(Replace(Replace(Replace(Replace(Me.metodes.Value & "_" & Me.baze.Value & "_" & Me.vide.Value, ")", ""), "(", ""), ",", ""), "=", ""), "-", "") & ".st" & st & ".fchk"
                                anylutil = True
                                On Error GoTo 0
                            ElseIf st = nst Then
                                Print #gnum,
                                Print #gnum, "!lutil formchk " & outchk & " " & toutgeom & "." & Replace(Replace(Replace(Replace(Replace(Me.metodes.Value & "_" & Me.baze.Value & "_" & Me.vide.Value, ")", ""), "(", ""), ",", ""), "=", ""), "-", "") & ".fchk"
                                anylutil = True
                            End If
                        End If

                        If Me.IterativeEpsilon And (Me.vide = "Generic" Or Me.vide = "SelfSolute") And st = nst Then
                            If Not anylutil Then Print #gnum,
                            Print #gnum, "!lutil getepsilon " & dirnamefi(4) & Me.outname_txb & ".out 1 " & Me.GetEpsilonThreshTxb.Value & " " & Me.eps & " " & Me.epsinf
                            anylutil = True
                        End If

                        ''If st = nst Then MsgBox "papinfo ok, will now close file"
                        '### Tail jobs section

                        '### Tail (actually front) job GeomOpt TS (Berny)

                        If uzd = "GeometryOptimization" And Me.TsChk And Me.TsOptGrp = 1 And st = 1 And Not postSCF Then
                            Print #gnum,
                            Print #gnum, "--Link1--"
                            Print #gnum,
                            Print #gnum, "%Mem=" & tmem
                            Print #gnum, "%NProcShared=" & Format(tproc)
                            Print #gnum, CHKstring
                            Print #gnum,
                            rsect = ladfst
                            chatyp = axb(ladfst & " ", "Guess=", " ")
                            ladfst = Replace(Replace(Replace(Replace(ladfst, axb(ladfst, "/", " "), "ChkBasis"), " Opt", " Opt=(TS,ReadFC,MaxStep=2)"), ")=(", ","), " Guess=" & chatyp, "") & " Geom=Check"

                            If InStr(chatyp, "Read") = 0 Then ladfst = ladfst & " Guess=Read"
                            If Me.GuessMix And InStr(chatyp, "Mix") = 0 Then ladfst = Replace(ladfst, "Guess=Read", "Guess=(Read,Mix)")

                            Print #gnum, ladfst
                            Print #gnum,
                            Print #gnum, CStr(astefst)
                            Print #gnum,
                            Print #gnum, ladmult

                            If LenB(PapReaf) Then
                                Print #gnum,
                                Print #gnum, PapReaf
                            End If

                            If InStr(rsect, "ADMP") > 0 Then
                                Print #gnum,
                            End If

                            If LenB(PapEps) Then
                                Print #gnum,
                                Print #gnum, PapEps
                            End If

                            If LenB(PapInf) Then
                                If LenB(PapEps) = 0 Then Print #gnum,
                                Print #gnum, LTrim(PapInf)
                            End If

                            If st > 1 Then
                                If asubfs(st - 1) = "Frag" Then
                                    Print #gnum,
                                    Print #gnum, PapFrag
                                End If
                            End If

                            If LenB(PapRW) Then
                                Print #gnum,
                                Print #gnum, PapRW
                            End If

                            If LenB(PapEPT) Then
                                Print #gnum,
                                Print #gnum, PapEPT
                            End If

                            If LenB(PapFCHT) Then
                                Print #gnum,
                                Print #gnum, Trim(PapFCHT)
                            End If

                            If LenB(PapCHK) Then
                                Print #gnum,
                                Print #gnum, PapCHK
                            End If
                                'Print #gnum,
                        End If

                        '### Tail job GeomOpt InterGuess

                        If uzd = "GeometryOptimization" And st = 1 And Not postSCF Then
                            Print #gnum,
                            Print #gnum, "--Link1--"
                            Print #gnum,
                            Print #gnum, "%Mem=" & tmem
                            Print #gnum, "%NProcShared=" & Format(tproc)
                            Print #gnum, CHKstring
                            Print #gnum,
                            rsect = Replace(Replace(Replace(rsect, axb(rsect, "/", " "), "ChkBasis"), " Geom=Check", ""), " Guess=" & axb(rsect & " ", " Guess=", " "), "")
                            If InStr(rsect, "Opt") > 0 Then rsect = Replace(rsect, "Opt" & axb(rsect, " Opt", " "), "Stable=Opt Geom=Check Guess=(TCheck,Mix)") _
                        Else rsect = Replace(rsect, "SP" & axb(rsect, " Opt", " "), "Stable=Opt Geom=Check Guess=(TCheck,Mix)")
                            rsect = Replace(Replace(rsect, " Volume=Tight", ""), "Pop" & axb(rsect, " Pop", " "), "")
                            Print #gnum, rsect
                            Print #gnum,
                            Print #gnum, "::: 0000_000 0000_000 GeomOptInterGuess ItrGs SinglePoint 1" 'must be konown TaskName, otherwise sagatavots will mess TaskList selection
                            Print #gnum,
                            Print #gnum, ladmult
                            If LenB(PapEps) Then
                                Print #gnum,
                                Print #gnum, PapEps
                            End If

                            If LenB(PapInf) Then
                                If LenB(PapEps) = 0 Then Print #gnum,
                                Print #gnum, LTrim(PapInf)
                            End If
                        'Print #gnum,
                        End If

                        '### Tail job Natural Orbitals
                        If (nononono Or (natonatonato And (Me.Uzdevumi > 5 And Me.Uzdevumi < 14))) And st = nst And Not Me.FormchkChk Then
                            If Not anylutil Then Print #gnum,
                                Print #gnum, "!lutil echo 'Splitting for convenience...'"
                                anylutil = True
                            End If
                            If postSCF Then
                            If Not anylutil Then Print #gnum,
                            Print #gnum, "!lutil rm /work/igors/*.rwf /public/igors/*.rwf"
                        End If

                        If nononono And st = nst Then
                            Print #gnum,
                            Print #gnum, "--Link1--"
                            Print #gnum,
                            Print #gnum, "%Mem=" & tmem
                            Print #gnum, "%NProcShared=" & Format(tproc)
                            Print #gnum, CHKstring
                            Print #gnum,
                            Print #gnum, "# Guess=(Save,Only,NaturalOrbitals) Pop=None Geom=AllCheck ChkBasis"
                            Print #gnum,
                            Print #gnum, "::: 0000_000 0000_000 NaturalOrbitals Nao SinglePoint 1" 'must be konown TaskName, otherwise sagatavots will mess TaskList selection
                            Print #gnum,
                            Print #gnum, "!lutil formchk " & outchk & " " & toutgeom & "." & Replace(Replace(Replace(Replace(Replace(Me.metodes.Value & "_" & Me.baze.Value & "_" & Me.vide.Value, ")", ""), "(", ""), ",", ""), "=", ""), "-", "") & "_NBOs.fchk"
                            'Print #gnum,
                        End If

                        If natonatonato And st = nst And (Me.Uzdevumi > 5 And Me.Uzdevumi < 14) Then
                            Dim zlato As Integer, znato As Integer, natonato() As String, multerm As String

                            znato = vardx(Me.NaTOtxb.Value, natonato(), ",")

                            If sonne > 1 Then: znato = 1: natonato(1) = stavokliSS(ophiur)

                            For zlato = 1 To znato
                                Print #gnum,
                                Print #gnum, "--Link1--"
                                Print #gnum,
                                Print #gnum, "%Mem=" & tmem
                                Print #gnum, "%NProcShared=" & Format(tproc)
                                Print #gnum, Replace(CHKstring, "%", "%Old")

                                Select Case Me.IerosMult
                                    Case 1
                                        multerm = "S"
                                    Case 3
                                        multerm = "T"
                                    Case 2
                                        multerm = "D"
                                    Case 4
                                        multerm = "Q"
                                    Case Else
                                        multerm = "M"
                                End Select

                                Dim newCHKstring As String: newCHKstring = dirnamefi(4) & Replace(Me.InGeom, ".chk", "") & "." & Replace(Replace(Replace(Replace(Replace(Me.metodes.Value & "_" & Me.baze.Value & "_" & Me.vide.Value, ")", ""), "(", ""), ",", ""), "=", ""), "-", "") & "_" & multerm & natonato(zlato) & ".chk"

                                Print #gnum, "%Chk=" & newCHKstring
                                Print #gnum,
                                rsect = "# MaxDisk=" & tmaxdisk

                                If Me.Unrestrict Then rsect = _

                                rsect & " U" & Me.metodes.Value & "/ChkBasis" Else _
                                rsect = rsect & " " & Me.metodes.Value & "/ChkBasis"
                                rsect = rsect & " Guess=(Only,Read) Geom=Check Density=(Check,Transition=" & natonato(zlato) & ") Pop=(Min,SaveNTO)"
                                Print #gnum, rsect
                                Print #gnum,
                                Print #gnum, "::: 0000_000 0000_000 NaturalTransitionOrbitals Nao ElectronicSpectrum 1"
                                Print #gnum,
                                Print #gnum, ladmult
                                Print #gnum,
                                Print #gnum, "!lutil formchk " & newCHKstring & " " & Left(newCHKstring, Len(newCHKstring) - 4) & ".fchk"
                                'Print #gnum,
                            Next zlato
                        End If

                        'Print #gnum,
                    Close #gnum
                End If '### (nav izlaists)

                If asubfs(st) = "Frag" Then bijafrag = bijafrag + 1
            nophiur2:
            Next st

        Next ophiur
    Next multimola
    Me.AtvertPapildinat = 2
    sagatavots gnum
    Me.SetFocus
    'DoCmd.Close
End Sub

0 个答案:

没有答案