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qc_bim.f90
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module qc_bim
! Bulk (3D)
use qc_system
use consts
use qc_mpi
use qc_neigh
use chem_interface
implicit none
contains
subroutine qc_bim_pot (en_mon, en_dim, en_lr)
real*8, intent(out) :: en_mon, en_dim, en_lr
logical :: list_fail
integer :: cr, cm, c1, c2, elapsed, im
real*8 :: rate, dipole0(3), mag_dipole0
call system_clock(count_rate=cr)
call system_clock(count_max=cm)
rate = REAL(cr)
if (sys_master) write(*,'(A)',advance="no") ' BIM_POT: lists...'
call system_clock(c1)
!-- RESPA
if (use_respa) corr_d_rr = 0.0d0
!--
call qc_get_lists(list_fail)
if (list_fail) then
call qc_allocate_lists
call qc_get_lists(list_fail)
if (list_fail) STOP "UNEXPECTED LIST OVERFLOW"
end if
if (sys_master) write(*,'(A)',advance="no") 'EMBEDDING...'
call qc_bim_field_update
if (sys_master) write(*,'(A)',advance="no") 'LR...'
call qc_bim_lr (en_lr, .false.)
if (sys_master) write(*,'(A)',advance="no") 'mono...'
call qc_bim_monomers (en_mon)
if (sys_master) write(*,'(i0,A)',advance="no") num_pairs, ' dimers...'
call qc_bim_dimers (en_dim, .false.)
call system_clock(c2)
elapsed = int(anint((c2-c1)/rate))
if (sys_master) write(*,'(A,i0,A,i0,A)') "wall: ",elapsed/60,"m ",&
mod(elapsed,60),"s"
!if (sys_master) then
! do im = 1, nmol
! write(*,'(A,i0,A,i0,A)') " molecule ", im, ": ", nlr(im), " LR's"
! end do
! write(*,'(A,f12.8)') "Total LR energy: ", en_lr
!end if
end subroutine qc_bim_pot
subroutine qc_bim_pot_oldlists (en_mon, en_dim, en_lr)
real*8, intent(out) :: en_mon, en_dim, en_lr
integer :: cr, cm, c1, c2, elapsed!, im
real*8 :: rate
call system_clock(count_rate=cr)
call system_clock(count_max=cm)
rate = REAL(cr)
if (sys_master) write(*,'(A)',advance="no") ' BIM_POT: reusing previous lists...'
call system_clock(c1)
if (sys_master) write(*,'(A)',advance="no") 'EMBEDDING...'
call qc_bim_field_update
if (sys_master) write(*,'(A)',advance="no") 'LR...'
call qc_bim_lr (en_lr, .true.) ! old lists
if (sys_master) write(*,'(A)',advance="no") 'mono...'
call qc_bim_monomers (en_mon)
if (sys_master) write(*,'(i0,A)',advance="no") num_pairs, ' dimers...'
call qc_bim_dimers (en_dim, .true.) ! old lists
call system_clock(c2)
elapsed = int(anint((c2-c1)/rate))
if (sys_master) write(*,'(A,i0,A,i0,A)') "wall: ",elapsed/60,"m ",&
mod(elapsed,60),"s"
!if (sys_master) then
! do im = 1, nmol
! write(*,'(A,i0,A,i0,A)') " molecule ", im, ": ", nlr(im), " LR's"
! end do
! write(*,'(A,f12.8)') "Total LR energy: ", en_lr
!end if
end subroutine qc_bim_pot_oldlists
subroutine qc_bim_field_update
select case(embed_id)
case (embed_id_esp)
call qc_bim_esp_update
case (embed_id_dipole)
call qc_bim_dipole_update
case (embed_id_atomdipole)
call qc_bim_atomdipole_update
end select
end subroutine qc_bim_field_update
subroutine qc_bim_esp_update
integer :: icycl
integer :: im, is, ia, nsite
real*8 :: chg_im(5), diff
character(len=240) :: jcmd_old
mol_ichg = 0
mol_nchg = 0
chg_coef = 0.0d0
chg_pos = 0.0d0
chg_im = 0.0d0
!---
do im = 1, nmol
mol_ichg(im) = mol_iatom(im)
mol_nchg(im) = mol_nsite(im)
do is = 1, mol_nsite(im)
chg_coef(is, mol_ichg(im)+is) = 1.0d0
end do
end do
!---
do icycl = 1, 10
chg_pos_new = 0.0d0
do im = 1 + sys_me, nmol, sys_nproc
ia = mol_iatom(im)
nsite = mol_nsite(im)
call system("mkdir -p "//trim(my_scratch))
call esp_wrt (im)
jcmd_old = jcmd
jcmd = 'nwchem.x '//trim(my_scratch)//'/'//trim(jname)//'.nw > '//trim(my_scratch)// &
'/'//trim(jname)//'.out'
call system (trim(jcmd))
jcmd = jcmd_old
call esp_read(nsite, chg_im)
chg_pos_new(0, ia+1:ia+nsite) = chg_im(1:nsite)
chg_pos_new(1:3, ia+1:ia+nsite) = gm_pos(1:3, ia+1:ia+nsite)
end do
call qc_mpi_barrier
call qc_mpi_allreduce (chg_pos_new, 6*natom*4)
diff = 0.0d0
do ia = 1, natom
diff = diff + (chg_pos_new(0, ia) - chg_pos(0, ia))**2.0d0
chg_pos(0:3, ia) = chg_pos_new(0:3, ia)
end do
diff = sqrt(diff/dble(natom))
if (diff .lt. 0.001d0) exit
end do
if (diff .gt. 0.001d0 .and. sys_master) then
print *, "ERROR: ESP DID NOT CONVERGE!"
call qc_mpi_end
STOP
end if
end subroutine qc_bim_esp_update
subroutine qc_bim_dipole_update
integer :: icycl
integer :: im, ia, is, nsite, ichg
real*8 :: dipole0(3), mag_dipole0, diff, nuclear_chg, dpos(3), chg_im(5)
real*8, parameter :: len_dipole = 0.05 ! Bohr
real*8, dimension(:,:), allocatable :: chg_coef_corr
character(len=2) :: atnm
allocate (chg_coef_corr(1:maxval(mol_nsite), 6*natom))
mol_ichg = 0
mol_nchg = 0
chg_coef = 0.0d0
chg_coef_corr = 0.0d0
chg_pos = 0.0d0
dipole0 = 0.0d0
ichg = 0
do im= 1, nmol
nuclear_chg = 0.0d0
mol_ichg(im) = ichg
if (mol_netcharge(im) .eq. 0) then
mol_nchg(im) = 2
else
mol_nchg(im) = 3
end if
ia = mol_iatom(im)
do is = 1, mol_nsite(im)
atnm = at_atnm(ia+is)
if (trim(atnm) .eq. 'O') then
chg_coef( is, ichg+1 : ichg+2 ) = 8.0d0
if (mol_netcharge(im) .ne. 0) then
chg_coef ( is, ichg+3) = 8.0d0
end if
nuclear_chg = nuclear_chg + 8.0d0
else if (trim(atnm) .eq. 'H') then
chg_coef( is, ichg+1 : ichg+2 ) = 1.0d0
if (mol_netcharge(im) .ne. 0) then
chg_coef ( is, ichg+3) = 1.0d0
end if
nuclear_chg = nuclear_chg + 1.0d0
else if (trim(atnm) .eq. 'Cl') then
chg_coef( is, ichg+1 : ichg+2 ) = 17.0d0
if (mol_netcharge(im) .ne. 0) then
chg_coef ( is, ichg+3) = 17.0d0
end if
nuclear_chg = nuclear_chg + 17.0d0
else if (trim(atnm) .eq. 'F') then
chg_coef( is, ichg+1 : ichg+2 ) = 9.0d0
if (mol_netcharge(im) .ne. 0) then
chg_coef(is, ichg+3) = 9.0d0
end if
nuclear_chg = nuclear_chg + 9.0d0
else
if (sys_master) print *, "need to implement nuclear charge for atom ", atnm
call qc_mpi_end
stop
end if
end do
chg_coef(1:mol_nsite(im), ichg+1:ichg+mol_nchg(im)) = chg_coef(1:mol_nsite(im), ichg+1:ichg+mol_nchg(im)) / nuclear_chg
ichg = ichg + mol_nchg(im)
end do
do icycl = 1, 10
chg_pos_new = 0.0d0
do im = 1 + sys_me, nmol, sys_nproc
ia = mol_iatom(im)
nsite = mol_nsite(im)
ichg = mol_ichg(im)
call system("mkdir -p "//trim(my_scratch))
call dipole_wrt (im)
call system (trim(jcmd))
call dipole_read(dipole0) ! Dipole moment vector (au)
mag_dipole0 = sqrt(dot_product(dipole0, dipole0)) ! au
! Origin: center of charge (Angstrom)
dpos = 0.0d0
do is = 1, mol_nsite(im)
dpos(:) = dpos(:) + chg_coef( is, ichg+1 ) * gm_pos(:, ia+is)
end do
! Place two charges, distance len_dipole apart, along the dipole moment vector
! Positions in Angstroms
! Charges chosen to reproduce dipole moment
chg_pos_new(1:3, ichg+1) = dpos(:) + (0.5*len_dipole*bohr2ang/mag_dipole0)*dipole0(:)
chg_pos_new(1:3, ichg+2) = dpos(:) - (0.5*len_dipole*bohr2ang/mag_dipole0)*dipole0(:)
chg_pos_new(0, ichg+1) = mag_dipole0 / len_dipole
chg_pos_new(0, ichg+2) = -1.0d0 * mag_dipole0 / len_dipole
! If nonzero net charge, place monopole at center-of-charge
if (mol_netcharge(im) .ne. 0) then
chg_pos_new(1:3, ichg+3) = dpos(:)
chg_pos_new(0, ichg+3) = mol_netcharge(im)
end if
end do
call qc_mpi_barrier
call qc_mpi_allreduce (chg_pos_new, 6*natom*4)
! RMSD of dipole moment (au)
diff = 0.0d0
do im = 1, nmol
ichg = mol_ichg(im)
diff = diff + (chg_pos_new(0, ichg+1)*len_dipole - chg_pos(0, ichg+1)*len_dipole)**2
chg_pos(0:3, ichg+1) = chg_pos_new(0:3, ichg+1)
chg_pos(0:3, ichg+2) = chg_pos_new(0:3, ichg+2)
if (mol_netcharge(im) .ne. 0) then
chg_pos(0:3, ichg+3) = chg_pos_new(0:3, ichg+3)
end if
end do
diff = sqrt(diff/dble(nmol))
if (diff .lt. 0.0001d0) exit
end do
if (diff .gt. 0.0001d0 .and. sys_master) then
print *, "ERROR: DIPOLES DID NOT CONVERGE!"
call qc_mpi_end
STOP
end if
! Use esp to improve approx. of how dipole chg positions vary with atom pos
chg_coef_corr = 0.0d0
do im = 1 + sys_me, nmol, sys_nproc
nsite = mol_nsite(im)
ia = mol_iatom(im)
ichg = mol_ichg(im)
! get atom-centered charges for monomer im (in the field of converged dipoles)
call system("mkdir -p "//trim(my_scratch))
call esp_wrt (im)
call system (trim(jcmd))
call esp_read(nsite, chg_im)
! calculate dipole moment of the 3 esp charges
! (this is NOT the exact dipole which is used in the
! dipole embedding field)
dipole0(:) = 0.0d0
do is = 1, nsite
dipole0(:) = dipole0(:) + chg_im(is)*gm_pos(:, ia+is)
end do
mag_dipole0 = sqrt(dot_product(dipole0, dipole0))
! calculate correction to d(R_bq) / d(R_atom)
do is = 1, nsite
chg_coef_corr(is, ichg+1) = 0.5d0*chg_im(is)*len_dipole*bohr2ang/mag_dipole0
chg_coef_corr(is, ichg+2) = -0.5d0*chg_im(is)*len_dipole*bohr2ang/mag_dipole0
end do
end do
call qc_mpi_allreduce (chg_coef_corr, maxval(mol_nsite)*6*natom)
chg_coef(:,:) = chg_coef(:,:) + chg_coef_corr(:,:)
deallocate (chg_coef_corr)
end subroutine qc_bim_dipole_update
subroutine qc_bim_atomdipole_update
integer :: icycl
integer :: im, is, ia, nsite
real*8 :: charges(5), dipoles(3,5), magd, dipole(3)
real*8 :: rmsd_charges, rmsd_dipoles
real*8, parameter :: len_dipole = 0.02 ! Bohr
mol_ichg = 0
mol_nchg = 0
chg_coef = 0.0d0
chg_pos = 0.0d0
charges = 0.0d0
dipoles = 0.0d0
do im = 1, nmol
if (mol_iatom(1).ne.0) STOP "debug"
mol_ichg(im) = 3*mol_iatom(im)
mol_nchg(im) = 3*mol_nsite(im)
do is = 1, mol_nsite(im)
chg_coef(is, mol_ichg(im)+3*(is-1)+1) = 1.0d0
chg_coef(is, mol_ichg(im)+3*(is-1)+2) = 1.0d0
chg_coef(is, mol_ichg(im)+3*(is-1)+3) = 1.0d0
end do
end do
do icycl = 1, 10
chg_pos_new = 0.0d0
do im = 1 + sys_me, nmol, sys_nproc
ia = mol_iatom(im)
nsite = mol_nsite(im)
call system("mkdir -p "//trim(my_scratch))
call atomdipole_wrt (im)
call system (trim(jcmd))
call atomdipole_read(nsite, charges, dipoles) ! read Natm charges + 3Natm dipoles
do is = 1, nsite
! Atomic charge
chg_pos_new(0, 3*(ia+is)-2) = charges(is)
chg_pos_new(1:3, 3*(ia+is)-2) = gm_pos(:,ia+is)
! Atomic dipole (+)
magd = sqrt(dot_product(dipoles(:,is),dipoles(:,is)))
chg_pos_new(1:3, 3*(ia+is)-1) = gm_pos(:,ia+is) + (0.5*len_dipole*bohr2ang/magd)*dipoles(:,is)
chg_pos_new(0, 3*(ia+is)-1) = magd / len_dipole
! Atomic dipole (-)
chg_pos_new(1:3, 3*(ia+is)) = gm_pos(:,ia+is) - (0.5*len_dipole*bohr2ang/magd)*dipoles(:,is)
chg_pos_new(0, 3*(ia+is)) = -1.0d0*magd / len_dipole
end do
end do
call qc_mpi_barrier
call qc_mpi_allreduce (chg_pos_new, 6*natom*4)
rmsd_charges = 0.0d0
rmsd_dipoles = 0.0d0
do ia = 1, natom
rmsd_charges = rmsd_charges + (chg_pos_new(0, 3*ia-2) - chg_pos(0, 3*ia-2))**2.0d0
rmsd_dipoles = rmsd_dipoles + (chg_pos_new(0, 3*ia-1)*len_dipole - chg_pos(0, 3*ia-1)*len_dipole)**2.0d0
end do
chg_pos = chg_pos_new
!if (sys_master) then
! do im = 1,nmol
! print *, "Molecule", im
! dipole = 0.0d0
! do is = 1, mol_nchg(im)
! print *, chg_pos(:, mol_ichg(im)+is)
! dipole = dipole + chg_pos(0,mol_ichg(im)+is)*chg_pos(1:3,mol_ichg(im)+is)
! end do
! print *, "Dipole moment", dipole/0.529177/0.393430
! print *, ""
! end do
!end if
rmsd_charges = sqrt(rmsd_charges/dble(natom))
rmsd_dipoles = sqrt(rmsd_dipoles/dble(natom))
if (rmsd_charges .lt. 0.0001 .and. rmsd_dipoles .lt. 0.0001) exit
end do
if (rmsd_charges .gt. 0.0001 .or. rmsd_dipoles .gt. 0.0001) then
if (sys_master) print *, "ERROR: ESP DID NOT CONVERGE!"
call qc_mpi_end
STOP
end if
end subroutine qc_bim_atomdipole_update
subroutine qc_bim_lr (en_lr, l_old_neigh)
integer :: im
real*8 :: u_lr0
real*8, intent(out) :: en_lr
logical, intent(in) :: l_old_neigh
en_lr = 0.0d0
d_mr = 0.0d0
m_virt = 0.0d0
nlr = 0
do im = 1 + sys_me, nmol, sys_nproc
call get_lr_interaction(u_lr0, im, l_old_neigh) ! modifies d_mr and m_virt -- m_virt is a virial tensor; d_mr - grad?
en_lr = en_lr + u_lr0
end do
call qc_mpi_barrier
call qc_mpi_allreduce1 (en_lr)
call qc_mpi_allreducei (nlr, nmol)
!if (sys_master) then
! write(*,*) " NEIGHBOR LISTS "
! write(*,*) " ----------------"
! do im=1,nmol
! write(*,'(A,i3,A,i5,A,i5,A,i10,A)') "Molecule", im,":", npair(im), " QM, ", nbq(im), " BQ, ", nlr(im), "LR"
! end do
! write (*,'(A,i4,A)') "Calculating ", num_pairs, " dimers in total"
! write (*,*) ""
!end if
end subroutine qc_bim_lr
subroutine qc_bim_monomers (u_mon)
real*8, intent(out) :: u_mon
integer :: i, j
integer :: im, ia, is, nsite
integer :: kb, km, kk, ka, ks, nsite_k, na, nb, nc
integer :: nchg_i, nchg_k, ichg_i, ichg_k, at_i, at_k
real*8 :: d_rr0(3,5), d_rr1(3,5), upot ! WHAT IF NSITE > 5 ?
real*8 :: d_ri(3), ri(3), rk(3), dcel(3), rik(3), rik_norm, qi, qk
u_mon = 0.0d0
! Do not zero out d_mr or m_virt; it contains LR interaction at this point
do im = 1 + sys_me, nmol, sys_nproc
nsite = mol_nsite(im)
ia = mol_iatom(im)
call system("mkdir -p "//trim(my_scratch))
call monomer_wrt(im)
call system (trim(jcmd))
if (l_grd) then
if (use_respa) then
call pot_grad_read (nsite, upot, d_rr0, d_rr1)
else
call pot_grad_read (nsite, upot, d_rr0)
end if
if (l_bq) call bq_grad_read(d_bq0, im) ! Embedded monomers
else
call pot_read(upot)
end if
u_mon = u_mon + upot
if (l_grd) then
do is = 1, nsite
d_ri = d_rr0(1:3,is)
d_mr(1:3,ia+is) = d_mr(1:3,ia+is) + d_ri(1:3)
!--
if (use_respa) corr_d_rr(1:3,ia+is) = corr_d_rr(1:3,ia+is) + d_rr1(1:3,is)
!--
ri(1:3) = gm_pos(1:3,ia+1)
do j = 1, 3
do i = 1, 3
m_virt(i,j) = m_virt(i,j) - ri(i)*ang2bohr*d_ri(j) ! force is -d_ri
end do
end do
end do
if (l_bq) then
kk = 0
do kb = 1, nbq(im)
km = bq_list(kb,im)%jm
na = bq_list(kb,im)%ja
nb = bq_list(kb,im)%jb
nc = bq_list(kb,im)%jc
dcel(:) = na*lat(:,1) + nb*lat(:,2) + nc*lat(:,3)
ka = mol_iatom(km)
nsite_k = mol_nsite(km)
do ks = 1, nsite_k
kk = kk + 1
d_ri = d_bq0(1:3,kk)
d_mr(1:3,ka+ks) = d_mr(1:3,ka+ks) + d_ri(1:3)
ri = (gm_pos(1:3,ka+1) + dcel(1:3))
do j = 1, 3
do i = 1, 3
m_virt(i,j) = m_virt(i,j) - ri(i)*ang2bohr*d_ri(j) ! force is -d_ri
end do
end do
end do
end do
end if
end if
! Correct overcounted QM -- BQ interactions
nchg_i = mol_nchg(im)
ichg_i = mol_ichg(im)
do kb = 1, nbq(im)
if (bq_list(kb,im)%qm) cycle ! already canceled in QM region
km = bq_list(kb,im)%jm
na = bq_list(kb,im)%ja
nb = bq_list(kb,im)%jb
nc = bq_list(kb,im)%jc
dcel(:) = na*lat(:,1) + nb*lat(:,2) + nc*lat(:,3)
ka = mol_iatom(km)
nsite_k = mol_nsite(km)
nchg_k = mol_nchg(km)
ichg_k = mol_ichg(km)
do is = 1, nchg_i
ri(1:3) = chg_pos(1:3,ichg_i+is)
qi = chg_pos(0, ichg_i+is)
do ks = 1, nchg_k
rk(1:3) = chg_pos(1:3,ichg_k+ks) + dcel(1:3)
qk = chg_pos(0, ichg_k+ks)
rik = (rk - ri)*ang2bohr
rik_norm = sqrt(dot_product(rik,rik))
! correct qi--qk energy
u_mon = u_mon - 0.5*qi*qk/rik_norm
if (l_grd) then
! correct force on qi
d_ri = 0.5d0 * rik * (qi*qk/(rik_norm**3)) ! points from i to k
do at_i = 1, nsite
d_mr(1:3,ia+at_i) = d_mr(1:3,ia+at_i) - d_ri(1:3)*chg_coef(at_i, ichg_i+is) ! grad of i is +d_ri
end do
do j = 1,3
do i = 1,3
m_virt(i,j) = m_virt(i,j) + gm_pos(i,ia+1)*ang2bohr*d_ri(j)
end do
end do
! correct force on qk, if using BQ_GRAD
if (l_bq) then
do at_k = 1, nsite_k
d_mr(1:3,ka+at_k) = d_mr(1:3,ka+at_k) + d_ri(1:3)*chg_coef(at_k, ichg_k+ks) ! grad of k is -d_ri
end do
do j = 1,3
do i = 1,3
m_virt(i,j) = m_virt(i,j) - (gm_pos(i,ka+1)+dcel(i))*ang2bohr*d_ri(j)
end do
end do
end if
end if
end do
end do
end do
end do
call qc_mpi_barrier
call qc_mpi_allreduce1(u_mon)
if (l_grd) call qc_mpi_allreduce (d_mr, 3*natom)
if (use_respa) call qc_mpi_allreduce (corr_d_rr, 3*natom)
if (l_grd) call qc_mpi_allreduce (m_virt, 9)
!if (sys_master) call print_mono_gradients
end subroutine qc_bim_monomers
subroutine qc_bim_dimers (u_dim, l_old)
use qc_lattice
real*8, intent(out) :: u_dim
logical, intent(in) :: l_old
integer :: idx, ierr, tmp, done
integer, dimension(MPI_STATUS_SIZE) :: stat
u_dim = 0.0d0
d_rr = 0.0d0
virt = 0.0d0
tmp = 0
done = -1
! PARALLEL
if (sys_nproc .gt. 1) then
! MASTER
if (sys_master) then
do idx = sys_nproc, 3*num_pairs
call mpi_recv(tmp, 1, MPI_INTEGER, MPI_ANY_SOURCE, &
0, MPI_COMM_WORLD, stat, ierr)
call mpi_send(idx, 1, MPI_INTEGER, stat(MPI_SOURCE), &
0, MPI_COMM_WORLD, ierr)
end do
do idx = 1, sys_nproc-1
call mpi_recv(tmp, 1, MPI_INTEGER, MPI_ANY_SOURCE, &
0, MPI_COMM_WORLD, stat, ierr)
call mpi_send(done, 1, MPI_INTEGER, stat(MPI_SOURCE), &
0, MPI_COMM_WORLD, ierr)
end do
! WORKER
else
idx = sys_me
if (idx .le. 3*num_pairs) call calc_dimer(idx, u_dim, l_old)
call mpi_send (tmp, 1, MPI_INTEGER, 0, 0, &
MPI_COMM_WORLD, ierr)
call mpi_recv (idx, 1, MPI_INTEGER, 0, 0, &
MPI_COMM_WORLD, stat, ierr)
do while (idx .ne. done)
call calc_dimer(idx, u_dim, l_old)
call mpi_send (tmp, 1, MPI_INTEGER, 0, 0, &
MPI_COMM_WORLD, ierr)
call mpi_recv (idx, 1, MPI_INTEGER, 0, 0, &
MPI_COMM_WORLD, stat, ierr)
end do
end if
! SERIAL
else
do idx = 1, 3*num_pairs
call calc_dimer(idx, u_dim, l_old)
end do
end if
call qc_mpi_barrier
call qc_mpi_allreduce1 (u_dim)
call qc_mpi_allreduce (d_rr, 3*natom)
if (use_respa) call qc_mpi_allreduce (corr_d_rr, 3*natom)
call qc_mpi_allreduce (virt, 9)
! --- Total Gradient: Monomer + dimer contributions
d_rr = d_rr + d_mr
! --- Total Virial: Monomer + dimer contributions
virt = virt + m_virt
end subroutine qc_bim_dimers
subroutine calc_dimer(idx, u_dim, l_old)
integer, intent(in) :: idx
real*8, intent(inout) :: u_dim
logical, intent(in) :: l_old
integer :: calc_id, ip, im, ia, jm, ja, is, js, kb, km, ka, ks, kk
integer :: na, nb, nc, nba, nbb, nbc
integer :: i, j
integer :: nsite_i, nsite_ig, nsite_j, nsite_jg, nsite_k
real*8 :: en_i, en_j, en_ij
real*8 :: d_rr0(3,12), d_mri(3,6), d_mrj(3,6) ! 12, 6, 6 -- ?
real*8 :: d_rr1(3,12), d_mri1(3,6), d_mrj1(3,6) ! 12, 6, 6 -- ? AK
real*8 :: d_ri(3), ri(3), dcel(3)
real*8 :: scale
im = 1
calc_id = mod(idx, 3)
ip = (idx+2)/3
do while (ip .gt. npair(im))
ip = ip - npair(im)
im = im + 1
end do
en_ij = 0.0d0
en_i = 0.0d0
en_j = 0.0d0
d_rr0 = 0.0d0
d_mri = 0.0d0
d_mrj = 0.0d0
d_rr1 = 0.0d0
d_mri1 = 0.0d0
d_mrj1 = 0.0d0
d_bq0 = 0.0d0
d_mbqi = 0.0d0
d_mbqj = 0.0d0
!--dimer index ip of monomer im
jm = pair_list(ip,im)%jm
na = pair_list(ip,im)%ja
nb = pair_list(ip,im)%jb
nc = pair_list(ip,im)%jc
scale = pair_list(ip,im)%scale
dcel(:) = na*lat(:,1)+nb*lat(:,2)+nc*lat(:,3)
nsite_i = mol_nsite(im)
nsite_j = mol_nsite(jm)
if (l_bsse) then
nsite_ig = nsite_j
nsite_jg = nsite_i
else
nsite_ig = 0
nsite_jg = 0
end if
!--get union of bq lists
call qc_bq2_list_get(im, ip, l_old)
if (calc_id .eq. 1) then
!-- dimer: im(0,0,0) -- jm(na, nb, nc)
!-- store en_ij, d_rr0, d_bq0
call system("mkdir -p "//trim(my_scratch))
call dimer_wrt (im, ip)
call system (trim(jcmd))
if (l_grd) then
if (use_respa) then
call pot_grad_read (nsite_i+nsite_j, en_ij, d_rr0, d_rr1)
else
call pot_grad_read (nsite_i+nsite_j, en_ij, d_rr0)
end if
if (l_bq) call bq2_grad_read(d_bq0)
else
call pot_read(en_ij)
end if
else if (calc_id .eq. 2) then
! -- monomer im(0,0,0) in bq2 field.
call system("mkdir -p "//trim(my_scratch))
call monomerbq2_wrt(im, ip, 0, l_bsse)
call system (trim(jcmd))
if (l_grd) then
if (use_respa) then
call pot_grad_read (nsite_i+nsite_ig, en_i, d_mri, d_mri1) ! nsite_ig = 0 unless l_bsse = .t. !!!
else
call pot_grad_read (nsite_i+nsite_ig, en_i, d_mri)
end if
if (l_bq) call bq2_grad_read(d_mbqi)
else
call pot_read(en_i)
end if
else if (calc_id .eq. 0) then
! -- monomer jm(na,nb,nc) in bq2 field.
call system("mkdir -p "//trim(my_scratch))
call monomerbq2_wrt(im, ip, 1, l_bsse)
call system (trim(jcmd))
if (l_grd) then
if (use_respa) then
call pot_grad_read (nsite_j + nsite_jg, en_j, d_mrj, d_mrj1)
else
call pot_grad_read (nsite_j + nsite_jg, en_j, d_mrj)
end if
if (l_bq) call bq2_grad_read(d_mbqj)
else
call pot_read(en_j)
end if
else
STOP "bug in moduluo"
end if
! QM ENERGY
u_dim = u_dim + scale*(en_ij - en_i - en_j)
ia = mol_iatom(im)
ja = mol_iatom(jm)
! QM GRADIENT, VIRIAL
if (l_grd) then
! forces on i
do is = 1, nsite_i
d_ri = scale*(d_rr0(1:3,is) - d_mri(1:3,is))
d_rr(1:3,ia+is) = d_rr(1:3,ia+is) + d_ri(1:3)
ri(1:3) = gm_pos(1:3,ia+1)
if (use_respa) then
corr_d_rr(1:3,ia+is) = corr_d_rr(1:3,ia+is) + d_rr1(1:3, ia+is) - d_mri1(1:3,is)
end if
do j = 1, 3
do i = 1, 3
virt(i,j) = virt(i,j) - ri(i)*ang2bohr*d_ri(j) ! -d_ri is force
end do
end do
end do
! forces on ghost j (BSSE)
do is = 1, nsite_ig
d_ri = -1.0d0*scale*d_mri(1:3,nsite_i+is)
d_rr(1:3,ja+is) = d_rr(1:3,ja+is) + d_ri(1:3)
ri(1:3) = gm_pos(1:3,ja+1)+dcel(1:3)
do j = 1, 3
do i = 1, 3
virt(i,j) = virt(i,j) - ri(i)*ang2bohr*d_ri(j) ! -d_ri is force
end do
end do
end do
! gradient on j
do js = 1, nsite_j
d_ri = scale*(d_rr0(1:3,nsite_i+js) - d_mrj(1:3,js))
d_rr(1:3,ja+js) = d_rr(1:3,ja+js) + d_ri(1:3)
ri(1:3) = (gm_pos(1:3,ja+1)+dcel(1:3))
if (use_respa) then
corr_d_rr(1:3,ja+js) = corr_d_rr(1:3,ja+js) + d_rr1(1:3, nsite_i+js) - d_mrj1(1:3,js)
end if
do j = 1, 3
do i = 1, 3
virt(i,j) = virt(i,j) - ri(i)*ang2bohr*d_ri(j)
end do
end do
end do
! gradient on ghost i (BSSE)
do js = 1, nsite_jg
d_ri = -1.0d0*scale*d_mrj(1:3,nsite_j+js)
d_rr(1:3,ia+js) = d_rr(1:3,ia+js) + d_ri(1:3)
ri(1:3) = gm_pos(1:3,ia+1)
do j = 1, 3
do i = 1, 3
virt(i,j) = virt(i,j) - ri(i)*ang2bohr*d_ri(j) ! -d_ri is force
end do
end do
end do
! BQ GRAD, VIRIAL
if (l_bq) then
kk = 0
do kb = 1, nbq2
km = bq2_list(kb)%jm
nba = bq2_list(kb)%ja
nbb = bq2_list(kb)%jb
nbc = bq2_list(kb)%jc
dcel(:) = nba*lat(:,1)+nbb*lat(:,2)+nbc*lat(:,3)
ka = mol_iatom(km)
nsite_k = mol_nsite(km)
do ks = 1, nsite_k
kk = kk + 1
if (km.eq.im .and. nba.eq.0 .and. nbb.eq.0 .and. nbc.eq.0) then
d_bq0(1:3,kk) = 0.0d0
d_mbqi(1:3,kk) = 0.0d0
end if
if (km.eq.jm .and. nba.eq.na .and. nbb.eq.nb .and. nbc.eq.nc) then
d_bq0(1:3,kk) = 0.0d0
d_mbqj(1:3,kk) = 0.0d0
end if
d_ri(1:3) = scale*(d_bq0(1:3,kk) - d_mbqi(1:3,kk) - d_mbqj(1:3,kk)) !neg
d_rr(1:3,ka+ks) = d_rr(1:3,ka+ks) + d_ri
ri(1:3) = (gm_pos(1:3,ka+1) + dcel(1:3))
do j = 1, 3
do i = 1, 3
virt(i,j) = virt(i,j) - ri(i)*ang2bohr*d_ri(j) ! neg
end do
end do
end do
end do
end if
end if
!print *, "DIMER GRADIENTS AFTER PAIR", idx
!call print_gradients
end subroutine calc_dimer
subroutine print_gradients
integer :: im, ia, is
write (6, *) ' BIM ENERGY GRADIENTS'
write (6, *) ' mol(at) coordinates gradient '
write (6, *) '----------------------------------------------------------------------'
do im = 1,nmol
ia = mol_iatom(im)
do is=1,mol_nsite(im)
if (ia+is.lt.10) then
write (6, '(1x,i0,A,i0,A,A,3f10.3,3f11.4)') im,'(',ia+is,') ', at_atnm(ia+is),&
gm_pos(1:3, ia+is), d_rr(1:3,ia+is)
else
write (6, '(i0,A,i0,A,A,3f10.3,3f11.4)') im,'(',ia+is,') ', at_atnm(ia+is),&
gm_pos(1:3, ia+is), d_rr(1:3,ia+is)
end if
end do
end do
end subroutine print_gradients
subroutine print_mono_gradients
integer :: im, ia, is
write (6, *) ' BIM 1-BODY GRADIENTS'
write (6, *) ' mol(at) coordinates gradient '
write (6, *) '----------------------------------------------------------------------'
do im = 1,nmol
ia = mol_iatom(im)
do is=1,mol_nsite(im)
if (ia+is.lt.10) then
write (6, '(1x,i0,A,i0,A,A,3f10.3,3f11.4)') im,'(',ia+is,') ', at_atnm(ia+is),&
gm_pos(1:3, ia+is), d_mr(1:3,ia+is)
else
write (6, '(i0,A,i0,A,A,3f10.3,3f11.4)') im,'(',ia+is,') ', at_atnm(ia+is),&
gm_pos(1:3, ia+is), d_mr(1:3,ia+is)
end if
end do
end do
end subroutine print_mono_gradients
end module qc_bim