This appendix contains the list of sapt2012 subroutines with a short description of their functions.
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| Module | Subroutine | Comments |
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| trans.F | metatrans | Allocate memory and call main driver. |
| trans.F | trans | Main driver routine. |
| trans.F | mkoffset | Prepare auxiliary arrays for MC+BS. |
| trans.F | lvalue | Number of orbitals for a given shell. |
| trans.F | cpvc | Copy eigenvectors for a MC+BS transformation. |
| trans.F | whichint | Flag integral types needed. |
| trans.F | pread | Read gamess integral file. |
| trans.F | pread1–pread2 | Variants of pread. |
| atmtr.F | atmtr | Driver for the four-virtual transformation. |
| atmtr.F | index4 | Perform four-virtual transformation. |
| atmtr.F | sort1 | First sort for the four-virtual transformation. |
| atmtr.F | wrda | Write intermediates to a direct access file. |
| atmtr.F | calc1 | Transform first two indices for four-virtual integrals. |
| atmtr.F | sort2 | Second sort for the four-virtual transformation. |
| atmtr.F | calc2 | Transform last two indices for four-virtual integrals. |
| atmtr.F | peswrec | Write final transformed integrals to file. |
| atmtr.F | writem | Print matrix for debugging. |
| atmtr.F | chksum1 | Check control sum for debugging. |
| atmtr.F | get_cadp | Manipulate cadpac integral buffer. |
| atmtr.F | find_cadp | Read cadpac integral buffer. |
| io.F | daopen | Open direct access files. |
| io.F | dawrit | Write to direct access files. |
| io.F | daread | Read from direct access files. |
| io.F | daclos | Close direct access files. |
| io.F | r8zero | Zero a REAL*8 array indexed by an INTEGER*4 variable. |
| io.F | r8zero8 | Zero a REAL*8 array indexed by an INTEGER*8 variable. |
| io.F | i4zero | Zero an INTEGER*4 array. |
| io.F | putrec | Put a record on disk. |
| io.F | ropen | Open input file. |
| io.F | seopen | Open other sequential files. |
| io.F | closeall | Close all files. |
| io.F | seqopn | Open gamess integral file. |
| io.F | nr2asc | Integer→string conversion for constructing filenames. |
| io.F | inittwoeldalt | Initialize dalton integral file. |
| io.F | readtwoel | Read integrals from dalton. |
| io.F | findlab | Find dalton labels. |
| io.F | readmolpro | Read integrals from molpro. |
| main.F | timit | Read elapsed time. |
| main.F | prsq | Print square matrix. |
| main.F | rdvc | Read eigenvectors. |
| main.F | ifa | Initialize table lookup values. |
| main.F | flag1 | Choose either eigenvectors |
| main.F | flag2 | of monomer A or B. |
| main.F | alarmx | Abnormal ending. |
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| Module | Subroutine | Comments |
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| memory.F | memory | Partition core memory. |
| mono.F | chkitype | Analyze indices for a MC+BS transformation. |
| mono.F | permut | Perform index permutation. |
| mono.F | sameinds | Compare index quadruplets. |
| tonel.F | onel | One electron transformation driver. |
| tonel.F | tr1e | Actual transformation of one-electron integrals. |
| tran.F | tran | Driver for in-core two-electron transformation. |
| tran.F | igetlda | Get dimension of the eigenvector matrix. |
| tranw.F | tranw | Driver for out-of-core two-electron transformation. |
| trnn.F | intowp | Calculate space for an integer array. |
| trnn.F | inread | Read integrals from gaussian. |
| trnn.F | labscf90 | Unpack record label for gaussian90 and later. |
| trnn.F | unpacka | Unpack aces indices. |
| trnn.F | seeka | Search for aces labels. |
| trnn.F | namemain | Get names of atmol1024 mainfile parts. |
| trnn.F | atmini | Initialize atmol two-electron integral file. |
| trnn.F | atmininew | Initialize atmol1024 two-electron integral file. |
| trnn.F | tr1 | First step of in-core and out-of-core transformation. |
| trnn.F | canon | Return indices in canonical order. |
| trnn.F | tr2 | Second step of in-core transformation. |
| trnn.F | loop2lims | Set loop limits for tr2 and tr2w. |
| trnn.F | tr3 | Third step of in-core transformation. |
| trnn.F | loop3lims | Set loop limits for tr3 and tr4w. |
| trnnw.F | tr2w | Second step of out-of-core transformation. |
| trnnw.F | tr3w | Third step of out-of-core transformation. |
| trnnw.F | tr4w | Fourth step of out-of-core transformation. |
| trnnw.F | looptr3w | Set loop limits for tr3w. |
| unpack.F | packg | Pack four 8-bit numbers into a 32-bit integer. |
| unpack.F | unpackg | Do the reverse of packg. |
| unpack.F | packg64 | Pack four 16-bit numbers into two 32-bit integers. |
| unpack.F | unpackg64 | Do the reverse of packg64. |
| unpack.F | unpack64to32 | Unpack a 64-bit integer into two 32-bit ones. |
| unpack.F | unpack10 | Unpack an (INTEGER*4,INTEGER*1) pair into four indices. |
| unpack.F | unpack10a | Unpack an (INTEGER*4,INTEGER*1) pair into two indices. |
| unpack.F | pack10 | Do the reverse of unpack10. |
| unpack.F | pack10a | Do the reverse of unpack10a. |
| unpack.F | spltindx | Split an index into an (INTEGER*4,INTEGER*1) pair. |
| unpack.F | itobyte | Integer→byte conversion. |
| unpack.F | unpckgms | Unpack gamess integral labels. |
| unpack.F | unpckdlt | Unpack dalton integral labels. |
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| Module | Subroutine | Comments |
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| mcc.F | mccsd | Main driver. |
| mcc.F | mono | Perform CC for a given monomer. |
| ccio.F | getamp, getampn | Get amplitudes from disk (obsolete, replaced by newget). |
| ccio.F | putamp | Write amplitudes to disk (obsolete, replaced by newput). |
| ccio.F | ampinf, mapda | Auxiliary routines for getamp and putamp (obsolete). |
| ccio.F | getbuf | Read one packet (of the size ov2) of ovvv integrals. |
| ccio.F | readen | Read orbital energies. |
| ccio.F | lrecl | Adjust buffer sizes for sorting 2el integrals. |
| ccio.F | save | Omit small values in an array. |
| ccio.F | desym1 | <oo∣vv> array: symmetry unique elements → full |
| ccio.F | desym2 | <oo∣oo> array: symmetry unique elements → full |
| ccio.F | desym3 | <oo∣ov> array: symmetry unique elements → full |
| ccio.F | getampa | Add disk amplitudes to array (obsolete, replaced by newgeta). |
| ccm1.F | izero | Zero an INTEGER*4 array. |
| ccm1.F | r8zero | Zero a REAL*8 array indexed by an INTEGER*4 variable. |
| ccm1.F | r8zero8 | Zero a REAL*8 array indexed by an INTEGER*8 variable. |
| ccm1.F | xdata | Initialize some arrays. |
| ccm1.F | i8zero | Zero an INTEGER*8 array. |
| ccm2.F | result | Print final energies. |
| data.F | zdata | Get user input data. |
| data.F | howmany | Determine number of iterations. |
| data.F | params | Initialize some parameters depending on o and v. |
| data.F | getinf | Read the numbers of occupied and virtual orbitals (o and v). |
| diis.F | diis_drv | Driver for DIIS. |
| diis.F | diis | Perform DIIS extrapolation after an iteration. |
| diis.F | writemat | Write a matrix to disk. |
| diis.F | readmat | Read a matrix from disk. |
| diis.F | closediis | Cleanup of DIIS stuff (close files). |
| double.F | d0a–d2a | Calculates t2 amplitude (CCSD). |
| double.F | d1at2b | Compute the most expensive (’ladder’) diagram of t2 amplitude |
| (obsolete, replaced by d1prep and daxpys). | ||
| double.F | energy | Calculate CC energy after each iteration. |
| double.F | vda | Calculate single terms contributing to double amplitude. |
| double.F | ampcnv | Convergence check for amplitudes. |
| int1.F | iq0a | Calculate τ intermediate. |
| int1.F | iq1a–iq6a | Calculate two-index χ intermediates and χ(i,j,k,l). |
| int1.F | fi0a,fi2a,fi3a | Calculate f intermediates. |
| int2.F | iq7a–iq9a | Calculate four-index χ intermediates. |
| mem.F | ccmem | Memory partitioning. |
| mpi.F | mpion, mpioff | Initialize and close MPI environment |
| mpi.F | mpiar1, mpiar | Wrappers to MPI_ALL_REDUCE routine. |
| mpi.F | dist | Assign task numbers to all processes. |
| mpi.F | sy2124 | x(i,j,k,l) ← 2x(i,j,k,l) - x(i,l,k,j). |
| mpi.F | de2124 | Do the reverse of sy2124. |
| mpi.F | nr2asc | Integer→string conversion for constructing filenames. |
| mpi.F | wcread, wcwrit | Simplified versions of newget and newput. |
| mpi.F | newput | Write amplitudes to disk. |
| mpi.F | newget | Read amplitudes from disk. |
| mpi.F | newgeta | Add amplitudes from disk to array. |
| mpi.F | inwc14 | x(i,j,k,l) ← x(l,j,k,i). |
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| Module | Subroutine | Comments |
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| mpi.F | iveccp | Copy an integer vector. |
| mpi.F | ioset | Establish I/O channel numbers. |
| mpi.F | opens | Open integral, amplitude, and intermediate files. |
| mpi.F | estim | Calculate core size needed for CC. |
| newr.F | symtr | x(i,a,j,b) ← x(i,a,j,b) + x(j,b,i,a). |
| newr.F | vecmul | Multiply vector by a constant. |
| newr.F | matmulsk | Wrapper to DGEMM matrix multiplier. |
| newr.F | matmula | Perform C ← A ⋅ B for one column of C. |
| newr.F | symt21 | x(i,j,k,l) ← 2x(i,j,k,l) + x(i′,j′,k′,l′) (two indices switched). |
| newr.F | desm21 | Do the reverse of symt21. |
| newr.F | insi12 | x(i,j,k) ← x(j,i,k). |
| newr.F | insi13 | x(i,j,k) ← x(k,j,i). |
| newr.F | insi23 | x(i,j,k) ← x(i,k,j). |
| newr.F | insitu | Permute two indices of a 4-dimensional array. |
| newr.F | transq | Transpose a square array. |
| newr.F | veccop, vecadd | Copy (add) one vector to another. |
| newr.F | tranmd | permute two indices (same size) of a 4-dimensional array. |
| newr.F | trt1 | Transpose a rectangular array. |
| newr.F | vadd21 | x(i,a,j,b) ← 2x(i,a,j,b) - y(i,j,a,b). |
| newr.F | trnsp1 | x(a,i,b,j) ← y(i,a,j,b). |
| newr.F | trnsp2 | x(i,a,j,k) ← x(k,j,i,a). |
| newr.F | filli | Fill an INTEGER*4 array with natural numbers. |
| newr.F | wt2 | Calculate second-order energy. |
| newr.F | vminus | Multiply a vector by -1. |
| rpamono.F | RPA stuff (currently not functional). | |
| single.F | sda | Calculate single amplitude terms depending on τ intermediates. |
| single.F | vsta | Calculate single amplitude terms depending on χ′ intermediates. |
| single.F | ssa | Calculate single amplitude terms depending on τ intermediates. |
| single.F | t1ft2 | Calculate single ampl. terms depending on integrals and singles. |
| tpdrvn.F | tpdrvn | Loop over vvvv integrals in the ’ladder’ diagram. |
| tpdrvn.F | d1prep | Store indices involved in the ’ladder’ diagram. |
| tpdrvn.F | daxpys | Perform the ’ladder’ diagram for one vvvv integral batch. |
| tpdrvn.F | fort_daxpy | Explicitly calculate DAXPY (usually faster than BLAS1). |
| tpdrvn.F | sort2 | Sort indices from d1prep to optimize cache use. |
| tpdrvn.F | resort | Re-sort four-virtual integrals for faster access. |
| tpdrvn.F | vvvvsort4 | Evaluate four-virtual diagram. |
| tpdrvn.F | sort4v | Sort four-virtual integrals with 2-fold desymmetrization. |
| tpdrvn.F | wrtbu | Write sorted integrals to disk. |
| tpdrvn.F | getbufv4mod | Read sorted integrals from disk. |
| tpdrvn.F | getbufseq | Read re-sorted integrals from disk. |
| triple.F | totsamp, totamp | Sum single and double amplitudes. |
| unpack.F | unpack10 | Unpack an (INTEGER*4,INTEGER*1) pair into four indices. |
| whole.F | errorx,errorx8 | Error exit from program. |
| whole.F | get2el | Get integrals from disk (obsolete, replaced by newget). |
| whole.F | timing | Gather and print timing info from subroutines. |
| whole.F | nmfind | Locate a subroutine in a list. |
| whole.F | indxsm | Calculate an index in a triangular matrix. |
| whole.F | bdaxpy,bdnrm2 | Wrappers to BLAS routines DAXPY and DNRM2. |
| whole.F | other | Auxiliary routines for get2el (obsolete). |
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aA good reference for this program is the paper by M. Urban, I. Černušák, V. Kellö, and J. Noga in Methods in Computational Chemistry edited by S. Wilson, Plenum Press, 1987, page 117.
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| Module | Subroutine | Comments |
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| m.F | driver | Main SAPT driver. |
| m.F | theta | Calculate Θ intermediate for monomer A. |
| m.F | thetb | Same as theta for monomer B. |
| m.F | veta | Calculate v intermediate for monomer A. |
| m.F | vetb | Same as veta for monomer B. |
| m.F | omaov | Calculate Ω (occ,vir) intermediate for monomer A. |
| m.F | ombov | Same as omaov for monomer B. |
| m.F | tsa | Evaluate singles amplitudes for monomer A. |
| m.F | tsb | As tsa for monomer B. |
| m.F | copy | Copy vector A to vector B. |
| m.F | rbfov | Read into core 1el integrals of (occ,vir) type. |
| m.F | timt | Architecture-dependent function to read elapsed time. |
| m.F | omaoo | Computes Ω A (occ,occ) intermediate for A. |
| m.F | omavv | (vir,vir) for monomer A. |
| m.F | omboo | (occ,occ) for monomer B. |
| m.F | ombvv | (vir,vir) for monomer B. |
| m.F | rbfoo | Read into core 1-el integrals and store (occ,occ). |
| m.F | rbfvv | …and store (vir,vir). |
| m.F | save | Omit small values in a table. |
| m.F | nr2asc | Integer→string conversion for constructing filenames. |
| b.F | report | Print a table with subroutine timings. |
| b.F | izero | Zero an integer array. |
| b.F | r8zerobig | Zero a REAL*8 array indexed by an INTEGER*8 variable. |
| b.F | r8zero | Zero a REAL*8 array indexed by an INTEGER*4 variable. |
| b.F | saptbd | Initialization block data for the program. |
| b.F | alarm0 | Error exit with an INTEGER*8 message code. |
| b.F | alarm0a | Error exit with an INTEGER*4 message code. |
| b.F | ienter | Keep track of subroutines entered for timing purposes. |
| b.F | ndx0 | Indexing function with entries ndxnn for various 2el. integrals. |
| b.F | readin | Read 2el integrals, special version for E(10). |
| b.F | readon | Read 1el integrals, store only (occ,occ). |
| b.F | readov | Read 1el integrals of a given type. |
| b.F | readbf | Read 2el integrals, most general version. |
| b.F | readvv | Read 1el integrals divided by number of electrons. |
| b.F | readen | Read HF orbital energies from disk. |
| b.F | getbuf | Get sorted 2el integral buffer from disk. |
| b.F | wrtbu | Write sorted 2el buffer. |
| b.F | iexit | Keep track of subroutines exited for timing purposes. |
| b.F | lrecl | Adjust buffer sizes for sorting 2el integrals. |
| b.F | rbfab | Read first-order dispersion amplitudes. |
| b.F | getampr11 | Reads amplitudes written by the e2disp program. |
| b.F | getr11 | Opens an appropriate file and calls getampr11. |
| chf.F | setchf | Coupled Hartree-Fock routine driver. |
| chf.F | solvea | Linear eq. solver for monomer A. |
| chf.F | solvea_ooc | Out-of-core version of the above. |
| chf.F | solveb | Linear eq. solver for monomer B. |
| chf.F | solveb_ooc | Out-of-core version of the above. |
| chf.F | quit | Exit routine if no convergence. |
| chf.F | putchf | Write computed CHF coefficients onto disk. |
| chf.F | getchf | Get computed CHF coefficients back. |
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| Module | Subroutine | Comments |
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| getamp.F | getamp | Retrieve monomer CC amplitudes from disk. |
| getamp.F | gampoovv | Like getamp but with permuted indices. |
| getamp.F | gampvovo | ” |
| getamp.F | gampvvoo | ” |
| getamp.F | newget | Actual reading of amplitudes. |
| getamp.F | newoovv | Like newget but with permuted indices. |
| getamp.F | newvovo | ” |
| getamp.F | newvvoo | ” |
| getamp.F | ampopen | Open files with monomer CC amplitudes. |
| memreq.F | memreq | Calculate memory needed for different corrections. |
| unpack10.F | unpack10 | Unpack an (INTEGER*4,INTEGER*1) pair into four indices. |
| unpack10.F | pack10 | Do the reverse of unpack10. |
| unpack10.F | unpack10a | Unpack an (INTEGER*4,INTEGER*1) pair into two indices. |
| unpack10.F | pack10a | Do the reverse of unpack10a. |
| unpack10.F | spltindx | Split an index into an (INTEGER*4,INTEGER*1) pair. |
| unpack10.F | joinindx | Do the reverse of spltindx. |
| e1.F | first | Eelst(10) and Eexch(10) driver. |
| e1.F | delta | Special form of Kronecker delta function. |
| e1.F | inv | Calculate inverse matrix. |
| e1.F | pmat | Prepare the P matrix for inversion. |
| e1xs2.F | e1xs2 | Driver routine for Eexch(10)(S2). |
| e1xs2.F | e1s2k | Actual calculation of Eexch(10)(S2). |
| e12.F | srt12 | Eelst(120) and Eelst(102) driver routine. |
| e12.F | sort12 | Presort of 2el integrals for Eelst(12). |
| e12.F | e120pl | Compute Eelst(120). |
| e12.F | e102pl | Compute Eelst(102). |
| e13.F | e13 | A wrapper for the Eelst(13) driver. |
| e13.F | e13drv | Actual driver for Eelst(130) and Eelst(103). |
| e13.F | e13pl1–e13pl7 | Compute components of Eelst(13). |
| e13.F | komaov | Compute (occ,vir) electrostatic potential for A–different version. |
| e13.F | kombov | As komaov but for monomer B. |
| e13.F | komaoo | As komaov but form (occ,occ) matrix. |
| e13.F | komavv | As komaov but form (vir,vir) matrix. |
| e13.F | komboo | As komaoo but for monomer B. |
| e13.F | kombvv | As komavv but for monomer B. |
| e11x.F | e11ex | Eexch(11) driver. |
| e11x.F | e11x | Actual calculation of Eexch(11). |
| e11x.F | transpov | Transpose the overlap matrix. |
| e11x.F | e11x1–e11x4 | Compute components of Eexch(11). |
| e1x.F | e111e | Eexch(111) driver. |
| e1x.F | e111exh | Calculate Eexch(111). |
| e1x.F | mkg24 | Construct g intermediate. |
| e1x.F | readbfshrink | Read two-electron integrals omitting the core ones. |
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| Module | Subroutine | Comments |
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| e12x.F | e12ex | Main Eexch(120) and Eexch(102) driver. |
| e12x.F | k2f1 | Driver for the Kf2 part of Eexch(120). |
| e12x.F | k2fa | Calculate the Kf2 part of Eexch(120). |
| e12x.F | k2f2 | Driver for the Kf2 part of Eexch(102). |
| e12x.F | k2fb | Calculate the Kf2 part of Eexch(102). |
| e12x.F | add1a | Prepare the one-electron component for k2fa. |
| e12x.F | add2a | Prepare the one-electron component for k2fb. |
| k11u.F | k11u | Driver for the Ku11 part of Eexch(12). |
| k11u.F | k11u1–k11u32 | Calculate components of Ku11. |
| k11u.F | writemat | Write a matrix to a temporary file. |
| k11u.F | getmat | Read a matrix from a temporary file. |
| k11u.F | getmat2 | Another version of getmat. |
| e2.F | e02 | MBPT2 monomer energies calculation. |
| e2.F | e200d | Edisp(20) driver. |
| e2.F | e200disp | Calculate Edisp(20). |
| e2.F | eind | Eind(20) driver. |
| e2.F | eindab | Calculate Eind(20). |
| e2.F | e21 | Edisp(21) driver. |
| e2.F | prep210 | Prepare matrices for Edisp(210). |
| e2.F | prep201 | Prepare matrices for Edisp(201). |
| e2.F | e21d | Actual calculation of Edisp(210) or Edisp(201). |
| e2.F | e21d1–e21d3 | Compute components of Edisp(21). |
| e4i.F | e22i0 | Eind(22) driver. |
| e4i.F | e22its | Compute triple excitation part of Eind(22). |
| e4i.F | e22is | Compute single excitation part of Eind(22). |
| e4i.F | e22irl | Compute the ring-ladder diagram of Eind(22). |
| e4i.F | e22ib | Compute the remainder of Eind(22). |
| e4.F | e22d0 | Edisp(22) driver. |
| e4.F | srt220 | Sort three-virtual integrals for Edisp(220). |
| e4.F | srt202 | As above but for Edisp(202). |
| e4.F | e211a | Calculate the first part of Edisp(211). |
| e4.F | e211b | Calculate the remaining terms in Edisp(211). |
| e4.F | e22ds | Compute Edisp(220)(S) or Edisp(202)(S). |
| e4.F | e22dr | The ring contribution to Edisp(220)(D)∕Edisp(202)(D). |
| e4.F | e22rl | The ring-ladder contribution to Edisp(220)(D)∕Edisp(202)(D). |
| e4.F | e22da | First part of Edisp(220)(Q)∕Edisp(202)(Q). |
| e4.F | e22db | Second part of Edisp(220)(Q)∕Edisp(202)(Q). |
| e4.F | e220dso | Compute singles term for Edisp(220)(CCD+ST(CCD)). |
| e4.F | e202dso | Compute singles term for Edisp(202)(CCD+ST(CCD)). |
| e4.F | prntime1 | Print extended timings for Edisp(22). |
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| Module | Subroutine | Comments |
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| e22t94.F | e22t94 | Edisp(220)(T)∕Edisp(202)(T) driver. |
| e22t94.F | eq98 | Outer loops for Edisp(22)(T). |
| e22t94.F | eq99 | Inner loops for Edisp(22)(T). |
| e22t94.F | invndx | Calculate orbital indices from the amplitude index. |
| e22t94.F | srt22t94 | Sort three-virtual integrals for Edisp(22)(T). |
| e22t94.F | getvvb | Special version of b.F/getbuf. |
| e22t94.F | getvva | ” |
| e22t94.F | rbfabx | Special version of b.F/rbfab. |
| e22t94.F | pack2 | Pack two integers into one INTEGER*4 word. |
| e22t94.F | unpack2 | Undo pack2. |
| e22t94.F | getr11x | Special version of b.F/getr11. |
| e22t94.F | getampx | Special version of b.F/getampr11. |
| e2ex.F | e2ex | Main driver for Eexch(20). |
| e2ex.F | exia | Driver for Eexch-ind(20)(A ← B). |
| e2ex.F | e2iba | Calculate Eexch-ind(20)(A ← B). |
| e2ex.F | exib | Driver for Eexch-ind(20)(B ← A). |
| e2ex.F | e2iab | Calculate Eexch-ind(20)(B ← A). |
| e2ex.F | ex2d | Driver for the in-core version of Eexch-disp(20). |
| e2ex.F | exd2 | Actual (in-core) calculation of Eexch-disp(20). |
| e2ex.F | ex2d1a–ex2d1c | Calculate components of Eexch-disp(20). |
| e2ex.F | ex2d2–ex2d8 | ” |
| e2ex.F | transp13 | Transpose an intermediate matrix. |
| e2xdooc.F | ex2dsemiooc | Driver for the out-of-core version of Eexch-disp(20). |
| e2xdooc.F | wrseq | Write an intermediate matrix to disk. |
| e2xdooc.F | rdseq | Read an intermediate matrix from disk. |
| e2xdooc.F | writechunk | Write a chunk of the intermediate matrix. |
| e2xdooc.F | readchunk | Read a chunk of the intermediate matrix. |
| e2xdooc.F | wrooo | Special version of wrseq. |
| e2xdooc.F | exd2ooc | Actual (out-of-core) calculation of Eexch-disp(20). |
| e2xdooc.F | exd2semiooc | Actual (semi out-of-core) calculation of Eexch-disp(20). |
| e2xdooc.F | oex2d1a–oex2d1c | Out-of-core-versions of e2ex.F/ex2d1a–ex2d1c. |
| e2xdooc.F | preoex2d2 | Prepare matrices for oex2d2. |
| e2xdooc.F | oex2d2 | Out-of-core-version of e2ex.F/ex2d2. |
| e2xdooc.F | preoex2d3 | Prepare matrices for oex2d3. |
| e2xdooc.F | oex2d3–oex2d4 | Out-of-core-versions of e2ex.F/ex2d3–ex2d4. |
| e2xdooc.F | preoex2d5 | Prepare matrices for oex2d5. |
| e2xdooc.F | oex2d5 | Out-of-core-version of e2ex.F/ex2d5. |
| e2xdooc.F | preoex2d6 | Prepare matrices for oex2d6. |
| e2xdooc.F | oex2d6–oex2d8 | Out-of-core-versions of e2ex.F/ex2d6–ex2d8. |
| e2xdooc.F | srte2xd | Sort integrals for out-of-core Eexch-disp(20). |
| e2xdooc.F | getbufshrink | Like b.F/getbuf but omit core integrals. |
| e2xdooc.F | readbfs14 | Read integrals for a fixed index. |
| e2xdooc.F | readbfs15 | ” |
| e2xdooc.F | readbfs48 | ” |
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| Module | Subroutine | Comments |
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| e3.F | srt3d0 | Driver routine for Edisp(30). |
| e3.F | sort3d | Sorting routine for above. |
| e3.F | e3dsp | Calculate above. |
| e3.F | dspin0 | Driver routine for Eind-disp(30). |
| e3.F | srtind | Sorting routine for above. |
| e3.F | dspin1a–dspin1b | Compute first part of Eind-disp(30). |
| e3.F | dspin2 | Compute second part of Eind-disp(30). |
| e3.F | eind3 | Driver for Eind(30). |
| e3.F | e3ind | Actual calculation of Eind(30). |
| e3.F | readbfsh2 | Special version of e1x.F/readbfshrink. |
| e3.F | readbfsh3 | ” |
| e3.F | readbfsh4 | ” |
| e3x.F | e30exi | Driver routine for Eexch-ind(30). |
| e3x.F | e3x1 | Prepare amplitudes for Eexch-ind(30)(10) and (01). |
| e3x.F | e3x3a | Calculate Eexch-ind(30)(20). |
| e3x.F | e3x3b | Calculate Eexch-ind(30)(02). |
| e3x.F | e30exdi | Driver routine for Eexch-ind-disp(30). |
| e3x.F | e3xid1a | Prepare amplitudes for Eexch-ind-disp(30)(10). |
| e3x.F | e3xid1b | Prepare amplitudes for Eexch-ind-disp(30)(01). |
| e3x.F | e3xid2a–e3xid2b | Prepare amplitudes for Eexch-ind-disp(30)(11). |
| e3x.F | e3xid4a–e3xid6a | Calculate Eexch-ind-disp(30)(21). |
| e3x.F | e3xid4b–e3xid6b | Calculate Eexch-ind-disp(30)(12). |
| e3x.F | e3x11 | Calculate the (11) part of Eexch(30). |
| e3x.F | ex2d3ind | Version of e2ex.F/ex2d3 suitable for Eexch(30)(11). |
| e3x.F | ex2d4ind | Version of e2ex.F/ex2d4 suitable for Eexch(30)(11). |
| e3x.F | prep11i | Prepare amplitudes for Eexch-ind(30)(11). |
| e3xd.F | e30exd | Driver routine for Eexch-disp(30). |
| e3xd.F | e3xd2a–e3xd2c | Prepare amplitudes for Eexch-disp(30)(11). |
| e3xd.F | e3xd4a–e3xd4c | Calculate Eexch-disp(30)(20). |
| e3xd.F | e3xd4d–e3xd4f | Calculate Eexch-disp(30)(02). |
| e3xd.F | e3xd5ab | Calculate Eexch-disp(30)(21). |
| e3xd.F | e3xd5cd | Calculate Eexch-disp(30)(12). |
| e3xd.F | e3xd6 | Calculate Eexch-disp(30)(22). |
| e3xd.F | prep11d | Prepare amplitudes for Eexch-disp(30)(11). |
| direct.F | directe3d | Driver for the semi-AO-based Edisp(30). |
| direct.F | directe3xd | Driver for the semi-AO-based Eexch-disp(30). |
| direct.F | eeo | Calculate the four-virtual diagram in AO basis. |
| direct.F | de3dsp | Actual (semi-AO-based) calculation of Edisp(30). |
| direct.F | de30exd | Actual (semi-AO-based) calculation of Eexch-disp(30). |
| direct.F | de3xd2a | Version of e3xd.F/e3xd2a with amplitudes computed in AOs. |
| direct.F | namemain | Get the name of the atmol1024 integral file. |
| direct.F | search | Manipulate the atmol1024 integral file. |
| direct.F | find | ” |
| direct.F | rdsam | ” |
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