C List of subroutines

This appendix contains the list of sapt2012 subroutines with a short description of their functions.


Table 3: List of subroutines - tran.



Module Subroutine Comments



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 Integerstring 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.





Table 3: List of subroutines - tran (part 2).






Module Subroutine Comments



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 Integerbyte conversion.
unpack.F unpckgms Unpack gamess integral labels.
unpack.F unpckdlt Unpack dalton integral labels.





Table 4: List of subroutines - cca.



Module Subroutine Comments






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 <oovv> array: symmetry unique elements full
ccio.F desym2 <oooo> array: symmetry unique elements full
ccio.F desym3 <ooov> 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 Integerstring 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).





Table 4: List of subroutines - cc (continued)a.



Module Subroutine Comments






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).






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.



Table 5: Comments on selected subroutines - sapt.x (part 1).






Module Subroutine Comments



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 Integerstring 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.





Table 5: Comments on selected subroutines - sapt.x (part 2).






Module Subroutine Comments



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.





Table 5: Comments on selected subroutines - sapt.x (part 3).






Module Subroutine Comments



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).





Table 5: Comments on selected subroutines - sapt.x (part 4).






Module Subroutine Comments



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     ”





Table 5: Comments on selected subroutines - sapt.x (part 5).






Module Subroutine Comments



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     ”