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|
C Copyright (c) 2003-2010 University of Florida
C
C This program is free software; you can redistribute it and/or modify
C it under the terms of the GNU General Public License as published by
C the Free Software Foundation; either version 2 of the License, or
C (at your option) any later version.
C This program is distributed in the hope that it will be useful,
C but WITHOUT ANY WARRANTY; without even the implied warranty of
C MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
C GNU General Public License for more details.
C The GNU General Public License is included in this distribution
C in the file COPYRIGHT.
subroutine init_data()
implicit none
include 'mpif.h'
include 'int_gen_parms.h'
include 'hess.h'
include 'machine_types.h'
include 'dbugcom.h'
include 'trace.h'
include 'dropmo.h'
include 'sial_config_params.h'
#ifdef ALTIX
include 'sheap.h'
#endif
integer*8 c_loc64
integer moa, mob
integer ntemp
integer i, j, n, ierr
integer nalpha, npcoef
integer dummy
integer lnp1, lnpo
integer ione
integer nfct(max_centers), nufct(max_centers)
integer naoatm(max_centers)
integer npop(max_centers)
integer ireorder(max_centers)
integer natoms
integer nscfa_fock, nscfb_fock
integer ieom_temprt, ieom_roots, iexcite ! Watson Added
character*4 atmnam(max_centers)
logical cartesian
logical uhf
logical dropit
integer ijunk(500)
logical*8 l8false
double precision dbuf(1)
#ifdef ALTIX
pointer (dptr, dbuf)
#else
common dbuf
#endif
double precision vnn
#ifdef ALTIX
dptr = dshptr ! set dbuf ptr to shared memory.
#endif
c-------------------------------------------------------------------------
c scf_init() initializes the ACES II I/O subsystem so that JOBARC may
c be read.
c-------------------------------------------------------------------------
call scf_init()
c-------------------------------------------------------------------------
c Read original MOL file, create a new one with the subshells split.
c The new MOL file will be named CHSSI.MOL, and we will work from
c CHSSI.MOL from this point on.
c
c This will allow us to perform finer segmentation of the AO indices
c later on.
c-------------------------------------------------------------------------
c call segment_mol(molfile, 'CHSSI.MOL', 12, 13, iErr)
c if (ierr .ne. 0) then
c print *,'Error: Cannot process ',molfile
c print *,'Error code ',ierr
c call abort_job()
c endif
c-------------------------------------------------------------------------
c Inspect the MOL file to determine problem size. Contraction
c coefficients and exponents are not read in at this stage.
c-------------------------------------------------------------------------
CDEBUG call simple_inspect_mol('CHSSI.MOL', max_centers, max_shells,
call simple_inspect_mol('MOL', max_centers, max_shells,
* ncenters, nshells, nspc,
* cartesian, ITFCT, LNP1, LNPO, Nfct,
* nufct, nbasis, naobasis, nCFPS, nPFpS,
* naoatm, ivAngMom, atom, vnn)
if (cartesian) then
ispherical = 0
else
ispherical = 1
endif
do i = 1, ncenters
npop(i) = 1
ireorder(i) = i
enddo
c---------------------------------------------------------------------------
C Compute the gradient of the Nuclear-Nuclear repulsion energy
C---------------------------------------------------------------------------
call mem_alloc(dbuf, 9*ncenters*ncenters, bytes_per_double,
* ix_hess, .true., ierr)
if (ierr .ne. 0) then
print *,'Error attempting to malloc hessian.'
call mpi_abort(mpi_comm_world, 1, ierr)
endif
call mem_alloc(dbuf, 9*ncenters*ncenters, bytes_per_double,
* ix_nnhess, .true., ierr)
if (ierr .ne. 0) then
print *,'Error attempting to malloc nuclear-nuclear hessian.'
call mpi_abort(mpi_comm_world, 1, ierr)
endif
call nuclear_nuclear_gradient(dbuf(ix_hess), dbuf(ix_NNhess),
* ncenters)
c--------------------------------------------------------------------------
c Allocate memory for exponents, coordinates, and basis functions.
c--------------------------------------------------------------------------
nalpha = 0
npcoef = 0
do i = 1, nshells
nalpha = nalpha + npfps(i)
npcoef = npcoef + npfps(i) * ncfps(i)
enddo
nalloc_pkg = 3*nshells + nalpha + npcoef
call mem_alloc(dbuf, nalloc_pkg, bytes_per_double, master_icoord,
* .true., ierr)
if (ierr .ne. 0) then
print *,'Error attempting to malloc basis data.'
call mpi_abort(mpi_comm_world, 1, ierr)
endif
ialpha = master_icoord + 3*nshells
ipcoeff = ialpha + nalpha
c-------------------------------------------------------------------------
c Read orbital values from JOBARC.
c-------------------------------------------------------------------------
ione = 1
if ((.not. if_scf) .and. .not. dryrun) then
call igetrec(1, 'JOBARC', 'OCCUPYA0', 1, nalpha_occupied)
call dgetrec(1, 'JOBARC', 'SCFENEG', ione, scf_energy)
call dgetrec(1, 'JOBARC', 'TOTENERG', ione, totenerg)
else
scf_energy = 0.
totenerg = 0.
endif
noccupied = nalpha_occupied
call igetrec(1,'JOBARC','IFLAGS',100,iJunk)
c------------------------------------------------------------------------
c Retrieve flags parameters.
c------------------------------------------------------------------------
iuhf = ijunk(11)
if (dbg) print *,'IUHF = ',iuhf
damp_init = ijunk(15) * .01
scf_conv = 10.0d0**(-ijunk(5))
cc_conv = 10.0d0**(-ijunk(4))
cc_iter = ijunk(7)
if (cc_iter .eq. 0) then
print *,'WARNING: ACES has defaulted cc_maxcyc to 0, ',
* ' resetting to 100.'
cc_iter = 100
endif
cc_hist = ijunk(12)
if (cc_hist .eq. 0) then
print *,'WARNING: ACES has defaulted cc_exporder to 0,',
* ' resetting to 5.'
cc_hist = 5
endif
cc_beg = 2
scf_iter = ijunk(16)
scf_hist = ijunk(20)
scf_beg = ijunk(40)
vib_freq_calc = .false.
if (ijunk(54) .ne. 0) vib_freq_calc = .true.
vib_exact = .false.
if (ijunk(54) .eq. 1) vib_exact = .true.
C
C Watson Added: For EOM calcs.
C
iexcite = 0
iexcite = ijunk(87)
if (iexcite .gt. 0) then
excite = DBLE(iexcite)
eom_tol = 10.0d0**(-ijunk(98))
call igetrec(-1, 'JOBARC', 'EESYMINF', 1, ieom_roots)
write(*,*) ' ieom_roots: ', ieom_roots
if (ieom_roots .eq. 0) then
print *,'WARNING: ACES has defaulted ESTATE_SYM to 0, ',
* ' resetting to 4.'
ieom_roots = 4
endif
eom_roots = DBLE(ieom_roots)
ieom_temprt = ieom_roots
endif
if (iexcite .eq. 0) ieom_temprt = 0
C
C Watson
C
c-------------------------------------------------------------------------
c Read IFLAGS2 off JOBARC.
c-------------------------------------------------------------------------
call igetrec(1,'JOBARC','IFLAGS2',500,iJunk)
geom_opt = .false.
if (ijunk(5) .ne. 0) geom_opt = .true.
c------------------------------------------------------------------------
c Allocate memory for the scf coefficient arrays, and read them in from
c the ACES II JOBARC file.
c------------------------------------------------------------------------
if ((.not. if_scf) .and. .not. dryrun) then
call dgetrec(0,'JOBARC', 'SCFEVCA0', nscfa, dummy) ! get reclen
if (nscfa .lt. 0) then
print *,'Error: ACES JOBARC file does not contain ',
* 'SCFEVCA0 data'
call abort_job()
endif
if (dbg) write(6,*) ' IUHF in init :', iuhf
if (iuhf .eq. 2) then ! ROHF
call dgetrec(0,'JOBARC', 'FOCKA', nscfa_fock, dummy)
if (nscfa_fock .lt. 0) then
print *,'Error: ACES JOBARC file does not contain ',
* 'FOCKA data'
call abort_job()
endif
if (nscfa_fock .ne. nscfa) then
print *,'Error: FOCKA has ',nscfa_fock,' elements, ',
* 'should match SCFEVCA0 ',nscfa
call abort_job()
endif
endif ! ROHF
else
nscfa = nbasis * nbasis
endif
c---------------------------------------------------------------------------
c If the gradient has been previously calculated (partially), read it
c from the JOBARC.
c---------------------------------------------------------------------------
call dgetrec(0,'JOBARC', 'GRADIENT', n, dummy)
if (n .gt. 0) then
call dgetrec(1,'JOBARC', 'GRADIENT', n, gradient_data)
else
do i = 1, 3*ncenters
gradient_data(i) = 0.
enddo
endif
call mem_alloc(dbuf, nscfa, bytes_per_double, iscfa,
* .true., ierr)
if (ierr .ne. 0) then
print *,'mem_alloc for eigenvectors failed: nscfa = ',
* nscfa
call abort_job()
endif
if ((.not. if_scf) .and. .not. dryrun) then
call dgetrec(1, 'JOBARC', 'SCFEVCA0', nscfa, dbuf(iscfa))
c-------------------------------------------------------------------------
c For ROHF, read in the FOCKA array.
c-------------------------------------------------------------------------
if (iuhf .eq. 2) then ! ROHF
call mem_alloc(dbuf, nscfa, bytes_per_double,
* ifockrohfa, .true., ierr)
call dgetrec(1,'JOBARC','FOCKA', nscfa, dbuf(ifockrohfa))
endif ! ROHF
endif
if ((.not. if_scf) .and. .not. dryrun) then
call dgetrec(0, 'JOBARC', 'SCFEVLA0', nepsa, dummy)
if (nepsa .lt. 0) then
print *,'Error: ACES JOBARC file does not contain ',
* 'SCFEVLA0 data.'
call abort_job()
endif
else
nepsa = nbasis
endif
call mem_alloc(dbuf, nepsa, bytes_per_double, iepsa,
* .true., ierr)
if (ierr .ne. 0) then
print *,'mem_alloc for eigenvalues failed: nscfa = ',nscfa
call abort_job()
endif
if ((.not. if_scf) .and. .not. dryrun) then
call dgetrec(1, 'JOBARC', 'SCFEVLA0', nepsa, dbuf(iepsa))
endif
c---------------------------------------------------------------------------
c Look for beta spin data.
c---------------------------------------------------------------------------
if (iuhf .eq. 0) then
nscfb = -1
else
if ((.not. if_scf) .and. .not. dryrun) then
call dgetrec(0,'JOBARC', 'SCFEVCB0', nscfb, dummy) ! get reclen
if (iuhf .eq. 2) then ! ROHF
call dgetrec(0,'JOBARC', 'FOCKB', nscfb_fock, dummy)
if (nscfb_fock .le. 0) then
print *,'Error: FOCKB data is not on JOBARC'
call abort_job()
endif
if (nscfb_fock .ne. nscfb) then
print *,'Error: FOCKB has ',nscfb_fock,' elements,',
* ' should match SCFEVCB0 ',nscfb
call abort_job()
endif
endif ! ROHF
else
nscfb = nbasis * nbasis
endif
endif
if (nscfb .lt. 0) then
c-----------------------------------------------------------------------------
c If ACES is telling us this is RHF, we must run a true RHF version of
c the SCF SIAL code, then copy over the alpha-spin eigenvalue data into the
c beta-spin eigenvalues.
c-----------------------------------------------------------------------------
uhf = .false.
nbeta_occupied = nalpha_occupied
nscfb = nscfa
print *,'*** WARNING: ACES has specified a RHF run. ',
* ' Either use REF=UHF in ACES or run a true RHF SIAL code.',
* '***'
else
uhf = .true.
endif
call mem_alloc(dbuf, nscfb, bytes_per_double, iscfb,
* .true., ierr)
if (ierr .ne. 0) then
print *,'mem_alloc for beta eigenvectors fialed: nscfb ',
* nscfb
call abort_job()
endif
if (iuhf .eq. 2)
* call mem_alloc(dbuf, nscfb, bytes_per_double,
* ifockrohfb, .true., ierr)
if ((.not. if_scf) .and. uhf .and. .not. dryrun) then
c--------------------------------------------------------------------------
c Read beta eigenvectors from JOBARC.
c--------------------------------------------------------------------------
call dgetrec(1, 'JOBARC', 'SCFEVCB0', nscfb, dbuf(iscfb))
if (iuhf .eq. 2) then ! ROHF
call dgetrec(1,'JOBARC','FOCKB', nscfb, dbuf(ifockrohfb))
endif ! ROHF
else
c--------------------------------------------------------------------------
c Copy alpha eigenvectors into the beta eigenvectors.
c--------------------------------------------------------------------------
do i = 1, nscfa
dbuf(iscfb+i-1) = dbuf(iscfa+i-1)
enddo
endif
if ((.not. if_scf) .and. uhf .and. .not. dryrun) then
c---------------------------------------------------------------------------
c Read number of beta eigenvalues from JOBARC.
c---------------------------------------------------------------------------
call dgetrec(0, 'JOBARC', 'SCFEVLB0', nepsb, dummy)
if (nepsb .lt. 0) then
print *,'Error: ACES JOBARC file does not contain ',
* 'SCFEVLB0 data.'
call abort_job()
endif
else
nepsb = nbasis
endif
call mem_alloc(dbuf, nepsb, bytes_per_double, iepsb,
* .true., ierr)
if (ierr .ne. 0) then
print *,'mem_alloc for beta eigenvalues failed: nscfb ',nscfb
call abort_job()
endif
if ((.not. if_scf) .and. uhf .and. .not. dryrun) then
c---------------------------------------------------------------------------
c Read actual beta-spin eigenvalues from JOBARC.
c---------------------------------------------------------------------------
call dgetrec(1, 'JOBARC', 'SCFEVLB0', nepsb, dbuf(iepsb))
else
c--------------------------------------------------------------------------
c Copy alpha-spin eigenvalues into beta-spin eigenvalues.
c--------------------------------------------------------------------------
do i = 1, nepsb
dbuf(iepsb+i-1) = dbuf(iepsa+i-1)
enddo
endif
if ((.not. if_scf) .and. uhf .and. .not. dryrun) then
call igetrec(1, 'JOBARC', 'OCCUPYB0', 1, nbeta_occupied)
endif
CDEBUG call read_basis_info('CHSSI.MOL', ncenters, ncenters, npop,
call read_basis_info('MOL', ncenters, ncenters, npop,
* ireorder, cartesian, itfct, lnp1, lnpo, nfct,
* nbasis, dbuf(ialpha), ixalpha,
* dbuf(ipcoeff), ixpcoef, atmnam,
* dbuf(master_icoord), naoatm)
c-------------------------------------------------------------------------
c If the SCF has already been performed check if MOs are to be dropped.
c-------------------------------------------------------------------------
nalpha_virtual = nbasis - nalpha_occupied
nbeta_virtual = nbasis - nbeta_occupied
if (.not. ignore_dropmo) then
C--------------------------------------------------------------------------
c Check if any MO's are to be dropped.
C--------------------------------------------------------------------------
CALL IGETREC(20,'JOBARC','NUMDROPA',1,NDROPMO_A)
if (ndropmo_a .gt. 0)
* CALL IGETREC(20,'JOBARC','MODROPA',NDROPMO_A,MODROP_A)
if (ndropmo_a .gt. 0) then
c----------------------------------------------------------------------------
c Check to see if NUMDROPB is defined. For RHF jobs, joda does not set it,
c so we must copy over the alpha dropmo's in that case.
c----------------------------------------------------------------------------
CALL IGETREC(0,'JOBARC','NUMDROPB',dummy, ndropmo_b)
if (dummy .gt. 0) then ! NUMDROPB is set.
CALL IGETREC(20,'JOBARC','NUMDROPB',1,NDROPMO_B)
if (ndropmo_b .gt. 0)
* CALL IGETREC(20,'JOBARC','MODROPB',NDROPMO_B,MODROP_B)
else ! NUMDROPB is not set.
c-----------------------------------------------------------------------------
c Copy over the alpha DROPMO values.
c-----------------------------------------------------------------------------
ndropmo_b = ndropmo_a
do i = 1, ndropmo_b
modrop_b(i) = modrop_a(i)
enddo
endif
endif
if ((ndropmo_a .gt. 0 .or. ndropmo_b .gt. 0) .and.
* .not. ignore_dropmo) then
C--------------------------------------------------------------------------
c Reset the alpha eigenvectors if DROPMO.
C--------------------------------------------------------------------------
do j = 1, nbasis
moamap(j) = 0
mobmap(j) = 0
enddo
moa = 0
do j = 1, nbasis
dropit = .false.
do i = 1, ndropmo_a
if (modrop_a(i) .eq. j) then
dropit = .true.
go to 11
endif
enddo
moa = moa +1
11 continue
c------------------------------------------------------------------------
c Move data for eigenvalue/eigenvector "j" to "moa".
c------------------------------------------------------------------------
if (j .ne. moa .and. .not. dropit) then
dbuf(iepsa+moa-1) = dbuf(iepsa+j-1)
moamap(moa) = j
do i = 1, nbasis
dbuf(iscfa+nbasis*(moa-1)+i-1) =
* dbuf(iscfa+(j-1)*nbasis+i-1)
enddo
endif
enddo
C--------------------------------------------------------------------------
c Reset the beta eigenvectors if DROPMO.
C--------------------------------------------------------------------------
if (ndropmo_b .gt. 0) then
mob = 0
do j = 1, nbasis
dropit = .false.
do i = 1, ndropmo_b
if (modrop_b(i) .eq. j) then
dropit = .true.
go to 10
endif
enddo
mob = mob +1
10 continue
c------------------------------------------------------------------------
c Move data for eigenvalue/eigenvector "j" to "mob".
c------------------------------------------------------------------------
if (j .ne. mob .and. .not. dropit) then
dbuf(iepsb+mob-1) = dbuf(iepsb+j-1)
mobmap(mob) = j
do i = 1, nbasis
dbuf(iscfb+nbasis*(mob-1)+i-1) =
* dbuf(iscfb+(j-1)*nbasis+i-1)
enddo
endif
enddo
endif
C--------------------------------------------------------------------------
c Reset the number of virtual orbitals if they were dropped.
C--------------------------------------------------------------------------
c
nalpha_virtual = nbasis - nalpha_occupied
enalpha_virtual = nalpha_virtual
do i = 1, ndropmo_a
if (modrop_a(i) .gt. nalpha_occupied)
* nalpha_virtual = nalpha_virtual - 1
enddo
c
nbeta_virtual = nbasis - nbeta_occupied
enbeta_virtual = nbeta_virtual
do i = 1, ndropmo_b
if (modrop_b(i) .gt. nbeta_occupied)
* nbeta_virtual = nbeta_virtual - 1
enddo
c
C--------------------------------------------------------------------------
c Reset the number of occupied orbitals if they were dropped.
C--------------------------------------------------------------------------
c
enalpha_occupied = nalpha_occupied
ntemp = nalpha_occupied
do i = 1, ndropmo_a
if (modrop_a(i) .le. nalpha_occupied) ntemp = ntemp - 1
enddo
nalpha_occupied = ntemp
nepsa = nbasis - ndropmo_a
c
enbeta_occupied = nbeta_occupied
ntemp = nbeta_occupied
do i = 1, ndropmo_b
if (modrop_b(i) .le. nbeta_occupied) ntemp = ntemp - 1
enddo
nbeta_occupied = ntemp
nepsb = nbasis - ndropmo_b
write(6,*) ' Number of alpha virtuals = ', nalpha_virtual
write(6,*) ' Number of beta virtuals = ', nbeta_virtual
write(6,*) ' Number of alpha occupied = ',nalpha_occupied
write(6,*) ' Number of beta occupied = ',nbeta_occupied
c
endif ! ndropmo > 0
c
endif ! ((.not. ignore_dropmo then
c-------------------------------------------------------------------------
c If we are running a SCF job, reset the energy variables and gradient
c accumulation to 0. The assumption is that this is the beginning of
c a new gradient accumulation cycle.
c-------------------------------------------------------------------------
if (if_scf .or. init_scf) then
scf_energy = 0.
totenerg = 0.
do i = 1, 3*ncenters
gradient_data(i) = 0.
enddo
endif
if (scf_energy .eq. 0.d0) then
scf_energy = vnn
print *,'SCF ENERGY IS INITIALIZED FROM ',
* 'NUCLEAR-NUCLEAR REPULSION ENERGY: ',scf_energy
endif
print *,'--------- Required data from MOL file -----------'
print *,'Number of centers.....................',nCenters
print *,'Number of shells......................',nShells
print *,'Cartesian flag........................',cartesian
print *,'Total number of basis functions.......',nbasis
print *,'Total number of primitive functions...',nalpha
print *,'Initial SCF energy....................',scf_energy
print *,'SCF damping factor....................',damp_init
print *,'SCF convergence tolerance.............',scf_conv
print *,'Number of SCF iterations..............',scf_iter
print *,'Number of SCF histories for DIIS......',scf_hist
print *,'Beginning iteration for SCF DIIS......',scf_beg
print *,'CCSD convergence tolerance............',cc_conv
print *,'Number of CCSD iterations.............',cc_iter
print *,'Number of CCSD histories for DIIS.....',cc_hist
print *,'Beginning iteration for CCSD DIIS.....',cc_beg
print *,'Excited state computation.............',iexcite .gt. 0
print *,'EOM-CCSD converged tolerance..........',eom_tol ! Watson added
print *,'Number of EOM-CCSD roots to find......',ieom_temprt
print *,'Geometry optimization calc............',geom_opt
print *,'Vibrational frequency calc............',
* vib_freq_calc
print *,' Shell Contracted fns. Primitive Fns. '
print *,' ----- --------------- --------------'
do i = 1, nshells
print 200,i, nCFpS(i),nPFpS(i),
* (dbuf(master_icoord+(i-1)*3+j-1) ,j=1,3)
enddo
return
100 format (1x,a4,3(2x,d14.6))
200 format(2x,i4,12x,i3,15x,i3,3(1x,d20.12))
c end subroutine init_data
end
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