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ls_calculate_grads.f90
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ls_calculate_grads.f90
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!
! ParaGauss, a program package for high-performance computations of
! molecular systems
!
! Copyright (C) 2014 T. Belling, T. Grauschopf, S. Krüger,
! F. Nörtemann, M. Staufer, M. Mayer, V. A. Nasluzov, U. Birkenheuer,
! A. Hu, A. V. Matveev, A. V. Shor, M. S. K. Fuchs-Rohr, K. M. Neyman,
! D. I. Ganyushin, T. Kerdcharoen, A. Woiterski, A. B. Gordienko,
! S. Majumder, M. H. i Rotllant, R. Ramakrishnan, G. Dixit,
! A. Nikodem, T. Soini, M. Roderus, N. Rösch
!
! This program is free software; you can redistribute it and/or modify
! it under the terms of the GNU General Public License version 2 as
! published by the Free Software Foundation [1].
!
! This program is distributed in the hope that it will be useful, but
! WITHOUT ANY WARRANTY; without even the implied warranty of
! MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
! General Public License for more details.
!
! [1] http://www.gnu.org/licenses/gpl-2.0.html
!
! Please see the accompanying LICENSE file for further information.
!
!=====================================================================
! Public interface of module
!=====================================================================
subroutine ls_calculate_grads(na,nb,equalb_,la_in,lb,imode)
!
! Purpose: calculation of gradients of all primitive 2 center orbital
! and 3 center integrals for a given set of indizes
! (unique_atom1,unique_atom2,l1,equal_atom2).
! For three center integrals, contraction and symmetry-
! adaption concerning fitfunctions is also performed.
!
!
! Author: MS
! Date: 8/96
!
!== Interrupt of public interface of module ========================
!-------------------------------------------------------------------
! Modifications
!-------------------------------------------------------------------
! Author: AH
! Date: 4/99
! Description: gradients for pseudopotentials has
! been added
!-------------------------------------------------------------------
! Modification (Please copy before editing)
! Author: ...
! Date: ...
! Description: ...
!-------------------------------------------------------------------
# include "def.h"
use type_module
use ls_calculate_grads_module
use shgi_cntrl, only: IPSEU
implicit none
interface
subroutine ls_grad_pseudo(i)
use type_module, only: i4_kind
implicit none
integer(i4_kind), intent(in) :: i
end subroutine ls_grad_pseudo
end interface
!== Interrupt end of public interface of module ====================
integer(kind=i4_kind),intent(in) :: na ! number of unique atom a
integer(kind=i4_kind),intent(in) :: nb ! number of unique atom b
integer(kind=i4_kind),intent(in) :: la_in ! angular momentum of unique atom a
integer(kind=i4_kind),intent(in) :: equalb_ ! number of equal atom b
integer(kind=i4_kind),intent(in) :: lb ! angular momentum of unique atom b
integer(kind=i8_kind),intent(in) :: imode ! for control
! *** end of interface ***
integer(i4_kind) :: i,j,l,k_gr,i_l,i_la,i_lb, k,k1,n,n1
integer(i4_kind) :: la2pm, N_pc
integer(i4_kind) :: k2dr
! was in ls_calculate_module before:
type(unique_atom_type), pointer :: ua_pointer
intrinsic max
pseudopot_present = IAND(imode,IPSEU) .ne. 0
DPRINT 'ls_grads: PP=',pseudopot_present,' imode=',imode
! set global in module:
equalb = equalb_
nm_la=2*la_in+1
nm_lb=2*lb+1
la_org=la_in
lb_org=lb
naexps = unique_atoms(na)%l_ob(la_in)%n_exponents
nbexps = unique_atoms(nb)%l_ob(lb)%n_exponents
ima = unique_atoms(na)%moving_atom
imb = unique_atoms(nb)%moving_atom
moving_a = ima > 0
moving_b = imb > 0
k_gr_0 = 4; if (moving_a) k_gr_0 = 1
k_gr_1 = 3; if (moving_b) k_gr_1 = 6
split_gradients = options_split_gradients()
model_density = options_xcmode() == xcmode_model_density
spin_polarized = .not. options_spin_restricted()
xyz_map(1)=3_i4_kind
xyz_map(2)=4_i4_kind
xyz_map(3)=2_i4_kind
! set global LA:
if(lb>la_in) then
laltlb=.true.
lagtlb=.false.
la=lb
else
laltlb=.false.
lagtlb=.true.
la=la_in
end if
allocate( &
fact0_arr(nbexps,naexps), &
fact1_arr(nbexps,naexps), &
fact2_arr(nbexps,naexps), &
cutoff(nbexps,naexps), &
diff_arr0((la+1)**2,3), &
stat=alloc_stat)
ASSERT(alloc_stat.eq.0)
xa = center1 ! from int_data_module
xb = center2 ! from int_data_module
xd =xa-xb
aexps => unique_atoms(na)%l_ob(la_in)%exponents(:)
bexps => unique_atoms(nb)%l_ob(lb)%exponents(:)
arg=sum(xd**2)
fact0_arr=(spread(aexps,1,nbexps)+spread(bexps,2,naexps))
fact1_arr=(spread(aexps,1,nbexps)*spread(bexps,2,naexps))
where(fact0_arr>=very_small) ! prevent division by zero
fact2_arr=fact1_arr/fact0_arr
elsewhere
fact2_arr=very_big
end where
where(fact2_arr*arg>=options_integral_expmax()) ! cutoff: where almost no overlap
cutoff=.false. ! is present calculation is not necessary
elsewhere
cutoff=.true.
end where
num=count(cutoff)
all_zero: if(num==0) then ! all integrals are equal zero
if (integralpar_2cob_ol_grad) then
do i_grad=1,size(prim_int_2cob_ol_grad)
prim_int_2cob_ol_grad(i_grad)%m = 0.0_r8_kind
if(integralpar_dervs) then
! FIXME: init prim_int_2cob_ol_dervs elsewhere
do k2dr=1,size(prim_int_2cob_ol_grad)
prim_int_2cob_ol_dervs(i_grad,k2dr)%m = 0.0_r8_kind
enddo
endif
end do
end if
if (integralpar_solv_grad) then
do i_grad=1,gradient_data_n_spin_gradients
prim_int_3cob_solv_grad(i_grad)%m = 0.0_r8_kind !!!!!!!!!!!!!!!
enddo
if(with_pc .and. .not.fixed_pc) then
do i_grad=1,totsym_field_length
prim_int_3cob_solv_grad_pc(i_grad)%m = 0.0_r8_kind !!!!!!!!!!!!!!!
enddo
end if
endif
if (integralpar_3cob_grad) then
do i_grad=1,gradient_data_n_spin_gradients
prim_int_3cob_grad(i_grad)%m = 0.0_r8_kind
if(integralpar_dervs) then
! FIXME: init prim_int_coul_dervs elsewhere
do k2dr=1,gradient_data_n_spin_gradients
prim_int_coul_dervs(i_grad,k2dr)%m = 0.0_r8_kind
enddo
endif
enddo
if (split_gradients) then
do i_grad=1,size(prim_int_2cob_ks_grad)
prim_int_2cob_ks_grad(i_grad)%m = 0.0_r8_kind
end do
do i_grad=1,gradient_data_n_gradients
prim_int_3cob_nuc_grad(i_grad)%m = 0.0_r8_kind
end do
if (model_density) then
do i_grad=1,gradient_data_n_gradients
prim_int_3cob_coul_grad(i_grad)%m = 0.0_r8_kind
end do
endif
endif
end if
deallocate(fact0_arr,fact1_arr,&
fact2_arr,cutoff,diff_arr0,stat=alloc_stat)
ASSERT(alloc_stat.eq.0)
return
end if all_zero
allocate ( &
fact0(num), fact1(num), fact2(num), fact4(num), &
fact5(num), fact6(num), fact7(num), fact8(num), &
rcsabc(num), tau(num), rsaba(num), &
aexp_arr(num), bexp_arr(num), &
overlap(num,(la+1)**2), &
overlap_grad(num,(la+1)**2,3), &
kin_grad(num,2*la+1,3), &
gamma_arg(num,3),&
clmamb_scalar((la+1)**2), &
clmamb(num,(la+1)**2), &
diff_arr(num,(la+1)**2),&
diff_arr_gr(num,(la+1)**2,3),&
help_vec(num), &
help_mat(num,2*la+1), &
stat=alloc_stat)
ASSERT(alloc_stat.eq.0)
if (integralpar_3cob_grad) then
allocate( &
kinetic(num), &
nuc_grad_gr(num,2*la+1,6), &
grad_mat_gr(nbexps,naexps,nm_lb,nm_la,6),&
help_arr_gr(num,6,nm_lb,nm_la), &
help_arr(num,(la+1)**2), &
help_arr2(num,(la+1)**2,la+1),&
stat=alloc_stat)
ASSERT(alloc_stat.eq.0)
nuc_grad_gr=0.0_r8_kind
grad_mat_gr=0.0_r8_kind
if (pseudopot_present) then
allocate( grad_nuc_pseudo_ab(num,2*la+1,6), &
stat=alloc_stat)
if (alloc_stat.ne.0) call error_handler &
("LS_CALCULATE_GRADS: allocation of pseudopotential failed")
grad_nuc_pseudo_ab=0.0_r8_kind
if(integralpar_relativistic) then
allocate(pseudo_grad_gr(num,2*la+1,6),stat=alloc_stat)
ASSERT(alloc_stat.eq.0)
pseudo_grad_gr=0.0_r8_kind
end if
endif
if (model_density .and. spin_polarized) then
allocate( grad_mat_spgr(nbexps,naexps,nm_lb,nm_la,6), stat=alloc_stat)
if (alloc_stat /= 0) call error_handler &
("LS_CALCULATE_GRADS: allocation 3m failed")
grad_mat_spgr=0.0_r8_kind
endif
end if
if (integralpar_solv_grad.and.old_solv_grad) then
allocate( &
solv_grad_gr(num,2*la+1,6), &
grad_mat_gr(nbexps,naexps,nm_lb,nm_la,6),&
help_arr_gr(num,6,nm_lb,nm_la), &
help_arr_gr1(num,3,nm_lb,nm_la), &
help_arr(num,(la+1)**2), &
help_arr2(num,(la+1)**2,la+1),&
stat=alloc_stat)
if (alloc_stat.ne.0) call error_handler &
("LS_CALCULATE_GRADS: allocation 3 failed(s)")
grad_mat_gr=0.0_r8_kind
if (model_density .and. spin_polarized) then
allocate( grad_mat_spgr(nbexps,naexps,nm_lb,nm_la,6), stat=alloc_stat)
if (alloc_stat /= 0) call error_handler &
("LS_CALCULATE_GRADS: allocation 3m failed(s)")
grad_mat_spgr=0.0_r8_kind
endif
endif
! List of *facts* at the beginning
! fact0 = a + b
! fact1 = a * b
! fact2 = a*b/(a+b)
! rsaba = (a+b)/a
fact0=pack(fact0_arr,cutoff)
fact1=pack(fact1_arr,cutoff)
fact2=pack(fact2_arr,cutoff)
if(lagtlb) then
aexp_arr=pack(spread(aexps,1,nbexps),cutoff)
bexp_arr=pack(spread(bexps,2,naexps),cutoff)
else
aexp_arr=pack(spread(bexps,2,naexps),cutoff)
bexp_arr=pack(spread(aexps,1,nbexps),cutoff)
end if
rsaba=fact0/aexp_arr
deallocate(fact0_arr,fact1_arr,fact2_arr,stat=alloc_stat)
if (alloc_stat/=0) call error_handler &
("LS_CALCULATE_GRADS: deallocation 1/2a failed")
! gamma_arg = (a*vec_a + b*vec_b)/(a + b)
gamma_arg(:,1)=(pack(spread(aexps*xa(1),1,nbexps) + &
spread(bexps*xb(1),2,naexps),cutoff))/fact0
gamma_arg(:,2)=(pack(spread(aexps*xa(2),1,nbexps) + &
spread(bexps*xb(2),2,naexps),cutoff))/fact0
gamma_arg(:,3)=(pack(spread(aexps*xa(3),1,nbexps) + &
spread(bexps*xb(3),2,naexps),cutoff))/fact0
if(laltlb) then
xd=-xd
end if
! precalculation of solid harmonics
clmamb_scalar=solid_harmonics_scalar(la,xd)
fact4=1.0_r8_kind
counter=1
do i=0,la
do m=1,2*i+1
clmamb(:,counter)=fact4
counter=counter+1
enddo
fact4=-fact4*fact2*2.0_r8_kind
enddo
! first calculating 2-center integrals----------------
tau=fact2*arg
fact5=fact2*(3.0_r8_kind-2.0_r8_kind*tau+2*la) ! a*b/(a+b)(3-2*tau+2*l)
fact6=1.0_r8_kind/sqrt(aexp_arr**la*dfac(la))*exp(-tau)*&
(4.0_r8_kind*fact2/fact0)**0.75_r8_kind !
! fact2=2.0_r8_kind*fact6*sqrt(fact0/pi)
diff_arr0=0.0_r8_kind
do l=1,(la+1)**2
do k=1,solhrules_differential(3,l)%n_summands
diff_arr0(l,1)=diff_arr0(l,1)+&
solhrules_differential(3,l)%coef(k)*&
clmamb_scalar(solhrules_differential(3,l)%lm_sh(k))
end do
do k=1,solhrules_differential(4,l)%n_summands
diff_arr0(l,2)=diff_arr0(l,2)+&
solhrules_differential(4,l)%coef(k)*&
clmamb_scalar(solhrules_differential(4,l)%lm_sh(k))
end do
do k=1,solhrules_differential(2,l)%n_summands
diff_arr0(l,3)=diff_arr0(l,3)+&
solhrules_differential(2,l)%coef(k)*&
clmamb_scalar(solhrules_differential(2,l)%lm_sh(k))
end do
end do!loop over l
! PROCESS <xi_i|xi_j> and <xi_i|T|xi_j>
standard_order: if(lagtlb) then
standard_ol_grad: if (integralpar_2cob_ol_grad) then
do l=0,la
magnetic_number: do m=1,2*l+1
! overlap
la2pm=l**2+m
overlap(:,la2pm)=fact6*clmamb(:,la2pm) *clmamb_scalar(la2pm)
! ^tau ^not depend on a & b ^depend on a & b
! gradient of overlap matrix element
do k_gr=1,3
! d/da fact6 =-2.0_r8_kind*xd(k_gr)*fact2*fact6
overlap_grad(:,la2pm,k_gr)=-2.0_r8_kind*xd(k_gr)*fact2*overlap(:,la2pm)+&
fact6*clmamb(:,la2pm)*diff_arr0(la2pm,k_gr)
! d/da clmamb(:,la2pm) = clmamb(:,la2pm)*diff_arr0(la2pm,k_gr)
enddo
end do magnetic_number
end do
endif standard_ol_grad
standard_kin_grad: if (integralpar_3cob_grad) then
magnetic_number_kin: do m=1,2*la+1
! kinetic energy
la2pm=la**2+m
kinetic=fact5*overlap(:,la2pm) ! a*b/(a+b)(3-2*tau+2*l), tau=fact2*arg
! gradient of kinetic energy
do k_gr=1,3 ! 1st of 2 contribs standard order
kin_grad(:,m,k_gr)=-4.0_r8_kind*fact2*fact2*xd(k_gr)*overlap(:,la2pm)+&
fact5*overlap_grad(:,la2pm,k_gr)
! kin_grad(:,m,k_gr)=0.0_r8_kind !!! for check only
enddo
end do magnetic_number_kin
endif standard_kin_grad
else standard_order !i.e. reversed order
reversed_order_olgrad: if (integralpar_2cob_ol_grad) then
orbital_number: do l=0,la
magnetic_number_2: do m=1,2*l+1
! overlap
la2pm=l**2+m
overlap(:,la2pm)=fact6*clmamb(:,la2pm)*clmamb_scalar(la2pm)
! gradient of overlap matrix element
do k_gr=1,3
! ! d/da fact6 =-2.0_r8_kind*xd(k_gr)*fact2*fact6
overlap_grad(:,la2pm,k_gr)=-2.0_r8_kind*xd(k_gr)*fact2*overlap(:,la2pm)+&
fact6*clmamb(:,la2pm)*diff_arr0(la2pm,k_gr)
! ! d/da clmamb(:,la2pm) = clmamb(:,la2pm)*diff_arr0(la2pm,k_gr)
enddo
end do magnetic_number_2
enddo orbital_number !(l)
endif reversed_order_olgrad
reversed_order_kin: if (integralpar_3cob_grad) then
magnetic_number_kin_2: do m=1,2*la+1
! kinetic energy
la2pm=la**2+m
kinetic=fact5*overlap(:,m)
! re-map them to the int_data_2cob3c_stuff
! prim_int_2cob_kin(:,:,m,1)=unpack(kinetic,cutoff,zero)
! gradient of kinetic energy 2nd of 2 contribs
do k_gr=1,3 ! 1st of 2 contribs standard order
kin_grad(:,m,k_gr)=-4.0_r8_kind*fact2*fact2*xd(k_gr)*overlap(:,la2pm)+&
fact5*overlap_grad(:,la2pm,k_gr)
enddo
!!! kin_grad(:,m,:)=0.0_r8_kind !!!!
end do magnetic_number_kin_2
endif reversed_order_kin
endif standard_order
do l=1,(la+1)**2
clmamb(:,l)=clmamb_scalar(l)* clmamb(:,l)
end do
fact2=2.0_r8_kind*sqrt(fact0/pi)
allocate(&
prod_arr(num,(la+1)**2,0:la),&
prod_arr_gr(num,6,(la+1)**2,0:la+1),&
stat=alloc_stat)
if (alloc_stat/=0) call error_handler &
("LS_CALCULATE_GRADS : allocation 5 failed")
call integral_interrupt_2cob3c()
! calculate integrals that involve third center,
! i.e. gradient of coulomb fit integrals
! PROCESS <xi_i|V_nuc|xi_j>, <xi_i|V_pvsp|xi_j>, and <xi_i|V_H|xi_j>
third_center_required: if (integralpar_3cob_grad) then
unique_atom_loop: do i=1,n_unique_atoms +n_timps ! loop over third center
! allocate space for totalsymmetric gradient with respect
! to third center
if(i<=n_unique_atoms) then
ua_pointer => unique_atoms(i)
do_rotation=.true.
lmax_ch= unique_atoms(i)%lmax_ch ! maximum l for chargefit
! determine the maximal angular momentum
lmax_abs=lmax_ch
ly_max=max(la,lmax_ch)
max_order=max(2+la+lmax_abs,4+la)
z= unique_atoms(i)%z ! charge
zc=unique_atoms(i)%zc
! NUC and PP is handled by SHGI, skip the NUC:
DPRINT 'ls_grads: ua=',i,', zero its charge!'
zc = zero
z = zero
l_max = max((unique_atoms(i)%lmax_pseudo-1),la) ! ?may be deleted
n_equals=unique_atoms(i)%n_equal_atoms
imc = unique_atoms(i)%moving_atom
moving_c = imc > 0
if (moving_c)then
grad_dim = gradient_index(imc+1) - gradient_index(imc)
else
grad_dim = 0
endif
else ! I am timp
ua_pointer => unique_timps(i-n_unique_atoms)
n_equals=ua_pointer%n_equal_atoms
z = ua_pointer%z
zc = ua_pointer%zc
imc = unique_timps(i-n_unique_atoms)%moving_atom
moving_c = imc > 0
if (moving_c)then
grad_dim = gradient_index(N_moving_unique_atoms+imc+1) - &
gradient_index(N_moving_unique_atoms+imc)
allocate(grad_nuc_pseudo_c(num,2*la+1,grad_dim),&
stat=alloc_stat)
if (alloc_stat/=0) call error_handler &
("LS_CALCULATE_GRADS : allocation gard_nuc_pseudo_c for timps failed ")
grad_nuc_pseudo_c=0.0_r8_kind
else
grad_dim = 0
endif
end if
l_max = max((ua_pointer%lmax_pseudo-1),la)
iam_ppot=zc/=0.0_r8_kind.and.(.not.operations_core_density).and. &
pseudopot_present
atom: if(i<=n_unique_atoms) then
! --- further allocation ----------------------------------
! num : number of pairs(a,b) which are inside the cutoff
! for s-and r2-type there is only 1 indep. fct
allocate ( &
yl_arr(num,(ly_max+1)**2), &
gamma_help(num,max_order), &
gamma_arg2(num), &
fact10(num,(ly_max+1)**2), &
diff_arr_grad(num,(ly_max+1)**2,3),&
nuc_grad(num,2*la+1,grad_dim), &
stat=alloc_stat)
if (alloc_stat/=0) call error_handler &
("LS_CALCULATE_GRADS : allocation 7 failed")
nuc_grad=0.0_r8_kind
if (iam_ppot) then
allocate(grad_nuc_pseudo_c(num,2*la+1,grad_dim),&
stat=alloc_stat)
if (alloc_stat/=0) call error_handler &
("LS_CALCULATE_GRADS : allocation gard_nuc_pseudo_c failed ")
grad_nuc_pseudo_c=0.0_r8_kind
endif ! iam_ppot
allocate ( &
coul_int_grad_totsym(grad_dim), &
stat=alloc_stat)
if (alloc_stat/=0) call error_handler &
("LS_CALCULATE_GRADS : allocation coul_int_grad_totsym failed")
if(.not.new_3c_co_grad) then
do k_gr=1,6
allocate (&
coul_int_grad(k_gr)%l(-1:lmax_ch),&
stat=alloc_stat)
if (alloc_stat/=0) call error_handler &
("LS_CALCULATE_GRADS : allocation coul_int_grad(k_gr)%l failed")
ncexps = unique_atoms(i)%r2_ch%n_exponents
allocate(&
pointer_r2(num,ncexps,1,nm_lb,nm_la),&
stat=alloc_stat)
if (alloc_stat/=0) call error_handler &
("LS_CALCULATE_GRADS : allocation coul_int_grad(k_gr)%l(-1)%m failed")
coul_int_grad(k_gr)%l(-1)%m=>pointer_r2
ncexps = unique_atoms(i)%l_ch(0)%n_exponents
allocate(&
pointer_s(num,ncexps,1,nm_lb,nm_la),&
stat=alloc_stat)
if (alloc_stat/=0) call error_handler &
("LS_CALCULATE_GRADS : allocation coul_int_grad(k_gr)%l(0)%m failed")
coul_int_grad(k_gr)%l(0)%m=>pointer_s
pointer_s=0.0_r8_kind
pointer_r2=0.0_r8_kind
end do
do i_grad=1,grad_dim ! only if moving_c
allocate(coul_int_grad_totsym(i_grad)%l(-1:lmax_ch),&
stat=alloc_stat)
if (alloc_stat/=0) call error_handler &
("LS_CALCULATE_GRADS : allocation failed coul_int_grad_totsym(i_grads)%l")
ncexps = unique_atoms(i)%r2_ch%n_exponents
allocate(pointer_r2&
(num,ncexps,1,nm_lb,nm_la),stat=alloc_stat)
coul_int_grad_totsym(i_grad)%l(-1)%m=>pointer_r2
if (alloc_stat/=0) call error_handler &
("LS_CALCULATE_GRADS : allocation failed coul_int_grad_totsym(i_grad)%l(-1)%m")
ncexps = unique_atoms(i)%l_ch(0)%n_exponents
allocate(pointer_s&
(num,ncexps,1,nm_lb,nm_la),stat=alloc_stat)
coul_int_grad_totsym(i_grad)%l(0)%m=>pointer_s
if (alloc_stat/=0) call error_handler &
("LS_CALCULATE_GRADS : allocation failed coul_int_grad_totsym(i_grad)%l(0)%m")
pointer_s=0.0_r8_kind
pointer_r2=0.0_r8_kind
end do
do i_l=1,lmax_ch
n_independent_fcts = &
unique_atoms(i)%symadapt_partner(1,i_l)%n_independent_fcts
ncexps= unique_atoms(i)%l_ch(i_l)%n_exponents
do k_gr=1,6
allocate(&
pointer_l(num,ncexps,n_independent_fcts,nm_lb,nm_la),&
stat=alloc_stat)
if(alloc_stat/=0) call error_handler &
("LS_CALCULATE_GRADS: allocation coul_int_grad(k_gr)%l(i_l)%m failed")
coul_int_grad(k_gr)%l(i_l)%m=>pointer_l
pointer_l=0.0_r8_kind
end do
do i_grad=1,grad_dim ! only if moving_c
allocate(&
pointer_l(num,ncexps,n_independent_fcts,nm_lb,nm_la),&
stat=alloc_stat)
if(alloc_stat/=0) call error_handler &
("LS_CALCULATE_GRADS: allocation coul_int_grad_totsym(i_grad)%l(i_l)%m failed")
coul_int_grad_totsym(i_grad)%l(i_l)%m=>pointer_l
pointer_l=0.0_r8_kind
enddo
end do
endif
counter=1
fact4=1.0_r8_kind
do i_l=0,ly_max
do ma=1,2*i_l+1
fact10(:,counter)=fact4
counter=counter+1
enddo
fact4=fact4*aexp_arr/(fact0)
enddo
equal_atoms_c: do j=1,n_equals
diff_arr_grad=0.0_r8_kind
if (moving_c) then
if(grad_dim==3) then
if(sum((unique_atom_grad_info(imc)%m(:,:,j)-unity_matrix)**2)<&
1.0e-7_r8_kind) then
do_rotation=.false.
else
do_rotation=.true.
rotmat=>unique_atom_grad_info(imc)%m(:,:,j)
endif
else
do_rotation=.true.
rotmat=>unique_atom_grad_info(imc)%m(:,:,j)
end if
endif
xc=ua_pointer%position(:,j)
yl_arr(:,:)=solid_harmonics_calc(ly_max,gamma_arg(:,:)-&
spread(xc,1,num))
gamma_arg2(:)=((gamma_arg(:,1)-xc(1))**2+(gamma_arg(:,2)-xc(2))**2&
+(gamma_arg(:,3)-xc(3))**2)*fact0
fact4=1.0_r8_kind
do l=1,(ly_max+1)**2
do k=1,solhrules_differential(3,l)%n_summands
diff_arr_grad(:,l,1)=diff_arr_grad(:,l,1)+&
solhrules_differential(3,l)%coef(k)*&
yl_arr(:,solhrules_differential(3,l)%lm_sh(k))
end do
do k=1,solhrules_differential(4,l)%n_summands
diff_arr_grad(:,l,2)=diff_arr_grad(:,l,2)+&
solhrules_differential(4,l)%coef(k)*&
yl_arr(:,solhrules_differential(4,l)%lm_sh(k))
end do
do k=1,solhrules_differential(2,l)%n_summands
diff_arr_grad(:,l,3)=diff_arr_grad(:,l,3)+&
solhrules_differential(2,l)%coef(k)*&
yl_arr(:,solhrules_differential(2,l)%lm_sh(k))
end do
end do!loop over l
! derivative of prod_arr with respect to nucleus a and nucleus c
call calculate_helpers()
! PROCESS <xi_i|Zc/|r-Rc||xi_j>
if(integralpar_relativistic.and.iam_ppot) then
call calc_final_nuc_or_pvsp_grad(pseudo_grad_gr,nuc_grad)
else
call calc_final_nuc_or_pvsp_grad(nuc_grad_gr,nuc_grad)
! print*,'calc_final_nuc_or_pvsp_grad off'
end if
! PROCESS [xi_i|f_k|xi_j]
! first evaluate s-type coulomb integrals
if(old_3c_co) call s_coulomb(i)
! now treating r2-type coloumb integrals
if(old_3c_co) call r2_coulomb(i)
! finally calculate l-type coulomb integrals
if(old_3c_co) call l_coulomb(i,j)
end do equal_atoms_c
end if atom
! PROCESS pseudopotentials
pp: if (iam_ppot) then
ABORT('not supported')
endif pp
grad_3cob_required: if(integralpar_3cob_grad.and.i<=n_unique_atoms) then
! coulombic contributions of derivatives with respect
! to center a and b
! CONTRACT d/dRa [xi_i|f_k|xi_j] and d/dRb [xi_i|f_k|xi_j]
fit_stand_order: if(lagtlb) then
do k_gr=k_gr_0,k_gr_1
grad_mat_p=>grad_mat_gr(:,:,:,:,k_gr)
if (model_density .and. spin_polarized) then
grad_mat_sp => grad_mat_spgr(:,:,:,:,k_gr)
if(old_3c_fc.and.old_3c_co) &
call fitcontract('grad',num,i,cutoff,coul_int_grad(k_gr),&
grad_mat_p,grad_mat_sp)
else ! standard SCF
if(old_3c_fc.and.old_3c_co) &
call fitcontract('grad',num,i,cutoff,coul_int_grad(k_gr),&
grad_mat_p)
endif
end do
else fit_stand_order
do k_gr=1,3
if (moving_b) then ! load d/dRb from coul_int_grad(1:3)
grad_mat_p=>grad_mat_gr(:,:,:,:,k_gr+3)
if (model_density .and. spin_polarized) then
grad_mat_sp => grad_mat_spgr(:,:,:,:,k_gr+3)
if(old_3c_fc.and.old_3c_co) &
call fitcontract('grad',num,i,cutoff,coul_int_grad( &
k_gr),grad_mat_p,grad_mat_sp)
else ! standard SCF
if(old_3c_fc.and.old_3c_co) &
call fitcontract('grad',num,i,cutoff,coul_int_grad(k_gr),&
grad_mat_p)
endif
endif
if (moving_a) then ! load d/dRa from coul_int_grad(4:6)
grad_mat_p=>grad_mat_gr(:,:,:,:,k_gr)
if (model_density .and. spin_polarized) then
grad_mat_sp => grad_mat_spgr(:,:,:,:,k_gr)
if(old_3c_fc.and.old_3c_co) &
call fitcontract('grad',num,i,cutoff,coul_int_grad( &
k_gr+3),grad_mat_p,grad_mat_sp)
else ! standard SCF
if(old_3c_fc.and.old_3c_co) &
call fitcontract('grad',num,i,cutoff,coul_int_grad(k_gr+3),&
grad_mat_p)
endif
endif
end do
endif fit_stand_order
if(.not.new_3c_co_grad) then
do k_gr=1,6
do i_l = -1, lmax_ch
deallocate(coul_int_grad(k_gr)%l(i_l)%m,&
STAT=alloc_stat)
if(alloc_stat/=0) call error_handler &
("LS_CALCULATE_GRADS : deallocation coul_int_grad_%l%m failed")
enddo
deallocate (coul_int_grad(k_gr)%l,&
STAT=alloc_stat)
if(alloc_stat/=0) call error_handler &
("LS_CALCULATE_GRADS : deallocation coul_int_grad_%l failed")
end do
endif
! CONTRACT dsym/dRc [xi_i|f_k|xi_j]
do i_grad=1,grad_dim ! only if moving_c
index = gradient_index(imc) + i_grad - 1
if (model_density) then
if (spin_polarized) then
spin_index = index + gradient_data_n_gradients
if (split_gradients) then
if(old_3c_fc.and.old_3c_co) &
call fitcontract('grad',num,i,cutoff, &
coul_int_grad_totsym(i_grad), &
prim_int_3cob_coul_grad(index)%m, & ! V_H
prim_int_3cob_grad(spin_index)%m, & ! V_X,spin
prim_int_3cob_grad(index)%m ) ! V_X,tot
else ! total_gradient only
if(old_3c_fc.and.old_3c_co) &
call fitcontract('grad',num,i,cutoff, &
coul_int_grad_totsym(i_grad), &
prim_int_3cob_grad(index)%m, & ! V_H+V_X,tot
prim_int_3cob_grad(spin_index)%m ) ! V_X,spin
endif
else ! spin_restricted
if (split_gradients) then
if(old_3c_fc.and.old_3c_co) &
call fitcontract('grad',num,i,cutoff, &
coul_int_grad_totsym(i_grad), &
prim_int_3cob_coul_grad(index)%m, & ! V_H
mda_xcpot_gradients = &
prim_int_3cob_grad(index)%m ) ! V_X,tot
else ! total_gradient only
if(old_3c_fc.and.old_3c_co) &
call fitcontract('grad',num,i,cutoff, &
coul_int_grad_totsym(i_grad), &
prim_int_3cob_grad(index)%m ) ! V_H+V_X,tot
endif
endif
else ! standard SCF
if(old_3c_fc.and.old_3c_co) &
call fitcontract('grad',num,i,cutoff, &
coul_int_grad_totsym(i_grad), &
prim_int_3cob_grad(index)%m )
endif
if(.not.new_3c_co_grad) then
do i_l = -1, lmax_ch
deallocate(coul_int_grad_totsym(i_grad)%l(i_l)%m,&
STAT=alloc_stat)
if(alloc_stat/=0) call error_handler &
("LS_CALCULATE_GRADS : deallocation coul_int_grad_totsym%l%m failed")
enddo
deallocate (coul_int_grad_totsym(i_grad)%l,STAT=alloc_stat)
if(alloc_stat.ne.0) call error_handler &
("LS_CALCULATE_GRADS : deallocation coul_int_grad_totsym(i_grad)%l failed")
endif
end do
deallocate(coul_int_grad_totsym,stat=alloc_stat)
if(alloc_stat.ne.0) call error_handler &
("LS_CALCULATE_GRADS : deallocation coul_int_grad_totsym failed")
! now add contribution of derivative of nuc with respect to third center
! ADD dsym/dRc <xi_i|V_nuc[c]|xi_j>, dsym/dRc <xi_i|V_pvsp[c]|xi_j>
if (moving_c) index = gradient_index(imc) - 1
do i_grad=1,grad_dim ! only if moving_c
notrel: if(.not.integralpar_relativistic) then
if( split_gradients )then
counter=1
do i_la=1,nm_la
do i_lb=1,nm_lb
prim_int_3cob_nuc_grad(index+i_grad)%m(:,:,i_lb,i_la) = &
prim_int_3cob_nuc_grad(index+i_grad)%m(:,:,i_lb,i_la) - &
unpack(nuc_grad(:,counter,i_grad),cutoff,zero)
counter=counter+1
end do
end do
!:AH[
if (iam_ppot) then
counter=1
do i_la=1,nm_la
do i_lb=1,nm_lb
prim_int_3cob_nuc_grad(index+i_grad)%m(:,:,i_lb,i_la) = &
prim_int_3cob_nuc_grad(index+i_grad)%m(:,:,i_lb,i_la) + &
unpack(grad_nuc_pseudo_c(:,counter,i_grad),cutoff,zero)
counter=counter+1
end do
end do
endif
!:AH]
else ! i.e. not split gradients
counter=1
do i_la=1,nm_la
do i_lb=1,nm_lb ! nuc_grad 1st of 2 contribs
prim_int_3cob_grad(index+i_grad)%m(:,:,i_lb,i_la)=&
prim_int_3cob_grad(index+i_grad)%m(:,:,i_lb,i_la) &
-unpack(nuc_grad(:,counter,i_grad),cutoff,zero)
counter=counter+1
end do
end do
!:AH[
if (iam_ppot) then
counter=1
do i_la=1,nm_la
do i_lb=1,nm_lb
prim_int_3cob_grad(index+i_grad)%m(:,:,i_lb,i_la)=&
prim_int_3cob_grad(index+i_grad)%m&
(:,:,i_lb,i_la)+unpack(grad_nuc_pseudo_c &
(:,counter,i_grad),cutoff,zero)
counter=counter+1
end do
end do
endif
!:AH]
endif
else notrel ! i.e. integralpar_relativistic!!!!
counter=1
do i_la=1,nm_la
do i_lb=1,nm_lb
if (iam_ppot) then
prim_int_2cob_pseudo_grad(index+i_grad)%m(:,:,i_lb,i_la)=&
prim_int_2cob_pseudo_grad(index+i_grad)%m&
(:,:,i_lb,i_la) -unpack(nuc_grad &
(:,counter,i_grad),cutoff,zero)
else
prim_int_2cob_nuc_grad(index+i_grad)%m(:,:,i_lb,i_la)=&
prim_int_2cob_nuc_grad(index+i_grad)%m&
(:,:,i_lb,i_la)-unpack(nuc_grad(:,counter,i_grad),cutoff,zero)
end if
counter=counter+1
end do
end do
if (iam_ppot) then ! this is true pp contrib
counter=1
do i_la=1,nm_la
do i_lb=1,nm_lb
prim_int_2cob_pseudo_grad(index+i_grad)%m(:,:,i_lb,i_la)=&
prim_int_2cob_pseudo_grad(index+i_grad)%m&
(:,:,i_lb,i_la) +unpack(grad_nuc_pseudo_c &
(:,counter,i_grad),cutoff,zero)
counter=counter+1
end do
end do
endif
endif notrel
end do
elseif(integralpar_3cob_grad.and.moving_c) then
index = gradient_index(imc+n_moving_unique_atoms) - 1
do i_grad=1,grad_dim ! only if moving_c
counter=1
do i_la=1,nm_la
do i_lb=1,nm_lb
prim_int_3cob_grad(index+i_grad)%m(:,:,i_lb,i_la) = &
prim_int_3cob_grad(index+i_grad)%m(:,:,i_lb,i_la) + &
unpack(grad_nuc_pseudo_c(:,counter,i_grad),cutoff,zero)
counter=counter+1
end do
end do
end do
endif grad_3cob_required
if(i<=n_unique_atoms) then
deallocate( yl_arr, gamma_help, gamma_arg2, fact10,&
diff_arr_grad, nuc_grad, stat=alloc_stat )
if(alloc_stat/=0) call error_handler &
("LS_CALCULATE_GRADS: deallocation 7 failed ")
!:AH[
if (iam_ppot) then
deallocate(grad_nuc_pseudo_c,stat=alloc_stat )
if(alloc_stat/=0) call error_handler &
("LS_CALCULATE_GRADS: deallocation of grad_pseudo_c failed ")
endif
!:AH]
else
if(moving_c) then
deallocate(grad_nuc_pseudo_c,stat=alloc_stat ) ! for timp
if(alloc_stat/=0) call error_handler &
("LS_CALCULATE_GRADS: deallocation of grad_pseudo_c for timps failed ")
end if
end if
end do unique_atom_loop
unique_charge_loop: do i=1,pointcharge_N+n_timps ! loop over third center
iam_ppot=i<=n_timps
if(iam_ppot) then
z= unique_timps(i)%z - unique_timps(i)%zc
n_equals= unique_timps(i)%n_equal_atoms
imc = unique_timps(i)%moving_atom
moving_c = imc > 0
if (moving_c)then
grad_dim = gradient_index(N_moving_unique_atoms+imc+1) - &
gradient_index(N_moving_unique_atoms+imc)
allocate ( nuc_grad(num,2*la+1,grad_dim), &
stat=alloc_stat)
if (alloc_stat/=0) call error_handler &
("LS_CALCULATE_GRADS : allocation nuc_grad fot timps failed")
nuc_grad=0.0_r8_kind
else
grad_dim = 0
moving_c=.false.
endif
else
cycle unique_charge_loop ! pointcharges go to SHGI !!!!!!!!!!AS
moving_c=.false.
z= pointcharge_array(i-n_timps)%z ! charge
n_equals=pointcharge_array(i-n_timps)%n_equal_charges
endif
ly_max=la
max_order=4+la
allocate ( &
yl_arr(num,(ly_max+1)**2), &
gamma_help(num,max_order), &
gamma_arg2(num), &
diff_arr_grad(num,(ly_max+1)**2,3),&
stat=alloc_stat)