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ll_calculate_grads.f90
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1201 lines (1050 loc) · 45 KB
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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 ll_calculate_grads(na,nb,equalb,la,lb,imode)
!
! Purpose: calculation of the gradints of all primitive 2 center orbital
! and 3 center integrals for a given set of indizes
! (unique_atom1,unique_atom2,la,lb).
! For three center integrals, contraction and symmetry-
! adaption concerning fitfunctions is also performed.
!
!
! Author: MS
! Date: 1/97
!
!== 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 ll_calculate_grads_module
use calc3c_switches
use shgi_cntrl, only: IPSEU
implicit none
!== 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) :: equalb ! number of equal atom b
integer(kind=i4_kind),intent(in) :: la ! angular momentum of unique atom a
integer(kind=i4_kind),intent(in) :: lb ! angular momentum of unique atom b
integer(kind=i8_kind),intent(in) :: imode ! for control
integer(kind=i4_kind) alloc_status(10)
!===================================================================
! End of public interface of module
!===================================================================
!..............................................................................
! << OUTPUT ARRAYS >>
! ===================
! prim_int_2cob_ol_grad ( 1:N) : dsym/dRa < xi_i | 1 | xi_j >
! prim_int_2cob_ol_grad (N+1:M) : dsym/dRb < xi_i | 1 | xi_j >
! << relativistic calculation >>
! prim_int_2cob_kin_grad ( 1:N) : dsym/dRa < xi_i | T | xi_j >
! prim_int_2cob_kin_grad (N+1:M) : dsym/dRb < xi_i | T | xi_j >
! prim_int_2cob_nuc_grad ( ia: ) : dsym/dRa < xi_i | V_nuc | xi_j >
! prim_int_2cob_nuc_grad ( ib: ) : dsym/dRb < xi_i | V_nuc | xi_j >
! prim_int_2cob_nuc_grad ( ic: ) : dsym/dRc < xi_i | V_nuc | xi_j >
! prim_int_2cob_pvsp_grad( ia: ) : dsym/dRa < xi_i | V_pvsp | xi_j >
! prim_int_2cob_pvsp_grad( ib: ) : dsym/dRb < xi_i | V_pvsp | xi_j >
! prim_int_2cob_pvsp_grad( ic: ) : dsym/dRc < xi_i | V_pvsp | xi_j >
! prim_int_3cob_grad ( ia: ) : dsym/dRa < xi_i | V_H | xi_j >
! prim_int_3cob_grad ( ib: ) : dsym/dRb < xi_i | V_H | xi_j >
! prim_int_3cob_grad ( ic: ) : dsym/dRc < xi_i | V_H | xi_j >
! << non-relativistic calculation with total gradients >>
! prim_int_3cob_grad ( ia: ) : dsym/dRa < xi_i | T + V_nuc + V_H | xi_j >
! prim_int_3cob_grad ( ib: ) : dsym/dRb < xi_i | T + V_nuc + V_H | xi_j >
! prim_int_3cob_grad ( ic: ) : dsym/dRc < xi_i | V_nuc + V_H | xi_j >
! << non-relativistic calculation with split gradients >>
! prim_int_2cob_ks_grad ( 1:N) : dsym/dRa < xi_i | T + V_nuc + V_H | xi_j >
! prim_int_2cob_ks_grad (N+1:M) : dsym/dRb < xi_i | T + V_nuc + V_H | xi_j >
! prim_int_3cob_nuc_grad ( ic: ) : dsym/dRc < xi_i | V_nuc | xi_j >
! prim_int_3cob_grad ( ic: ) : dsym/dRc < xi_i | V_H | xi_j >
!
! Model_Density_Approach
! ~~~~~~~~~~~~~~~~~~~~~~
! << relativistic calculation >>
! prim_int_3cob_grad ( toff+ia: ) : dsym/dRa <xi_i| V_H+V_X,t|xi_j>
! prim_int_3cob_grad ( toff+ib: ) : dsym/dRb <xi_i| V_H+V_X,t|xi_j>
! prim_int_3cob_grad ( toff+ic: ) : dsym/dRc <xi_i| V_H+V_X,t|xi_j>
! << non-relativistic calculation with total gradients >>
! prim_int_3cob_grad ( toff+ia: ) : dsym/dRa <xi_i|T+V_nuc+V_H+V_X,t|xi_j>
! prim_int_3cob_grad ( toff+ib: ) : dsym/dRb <xi_i|T+V_nuc+V_H+V_X,t|xi_j>
! prim_int_3cob_grad ( toff+ic: ) : dsym/dRc <xi_i| V_nuc+V_H+V_X,t|xi_j>
! << non-relativistic calculation with split gradients >>
! prim_int_2cob_ks_grad (toff+ 1:N) : dsym/dRa <xi_i|T+V_nuc+V_H+V_X,t|xi_j>
! prim_int_2cob_ks_grad (toff+N+1:M) : dsym/dRb <xi_i|T+V_nuc+V_H+V_X,t|xi_j>
! prim_int_3cob_nuc_grad ( ic: ) : dsym/dRc <xi_i| V_nuc |xi_j>
! prim_int_3cob_coul_grad( ic: ) : dsym/dRc <xi_i| V_H |xi_j>
! prim_int_3cob_grad ( toff+ic: ) : dsym/dRc <xi_i| V_X,t|xi_j>
!
! << WORKING ARRAYS >>
! ====================
! overlap_xyz (:,:,:, 1:3 ) : d/dRa < xi_i | 1 | xi_j >
! kinetic_xyz ( : , 1:3 ) : d/dRa < xi_i | T | xi_j >
! nuc_grad_gr (:,:,:, 1:3 ) : d/dRa < xi_i | V_nuc | xi_j >
! nuc_grad_gr (:,:,:, 4:6 ) : d/dRb < xi_i | V_nuc | xi_j >
! nuc_grad (:,:,:,grad_dim) : dsym/dRc < xi_i | V_nuc | xi_j >
! pvsp_grad_gr (:,:,:, 1:3 ) : d/dRa < xi_i | V_pvsp | xi_j >
! pvsp_grad_gr (:,:,:, 4:6 ) : d/dRb < xi_i | V_pvsp | xi_j >
! pvsp_grad (:,:,:,grad_dim) : dsym/dRc < xi_i | V_pvsp | xi_j >
! coul_int_grad ( 1:3 ) : d/dRa [ xi_i | f_k | xi_j ]
! coul_int_grad ( 4:6 ) : d/dRb [ xi_i | f_k | xi_j ]
! coul_int_grad_totsym(grad_dim) : dsym/dRc [ xi_i | f_k | xi_j ]
!
! grad_mat (:,:,:,:, 1:3 ) : d/dRa < xi_i | ... | xi_j >
! grad_mat (:,:,:,:, 4:6 ) : d/dRb < xi_i | ... | xi_j >
! grad_mat_spin(:,:,:,:, 1:3 ) : d/dRa < xi_i | ... | xi_j >
! grad_mat_spin(:,:,:,:, 4:6 ) : d/dRb < xi_i | ... | xi_j >
! grad_mat_pvsp(:,:,:,:, 1:3 ) : d/dRa < xi_i | ... | xi_j >
! grad_mat_pvsp(:,:,:,:, 4:6 ) : d/dRb < xi_i | ... | xi_j >
!
!..............................................................................
! was in ll_calculate_module before:
type(unique_atom_type), pointer :: ua_pointer
! MEMSET(0)
! write(*,'(A22,5I5)') 'll_calculate_grads:',na,nb,equalb,la,lb
pseudopot_present = IAND(imode,IPSEU) .ne. 0
DPRINT 'll_grads: PP=',pseudopot_present,' imode=',imode
nm_la=2*la+1
nm_lb=2*lb+1
lasq=la**2
lbsq=lb**2
laposq=(la+1)**2
lbposq=(lb+1)**2
naexps = unique_atoms(na)%l_ob(la)%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()
lmax=max(la,lb)
xyz_map(1)=3_i4_kind
xyz_map(2)=4_i4_kind
xyz_map(3)=2_i4_kind
allocate(fact0_arr(nbexps,naexps), &
fact1_arr(nbexps,naexps), &
fact2_arr(nbexps,naexps), &
cutoff(nbexps,naexps),stat=alloc_stat)
MEMLOG(size(fact0_arr)*4)
ASSERT(alloc_stat.eq.0)
xa = center1
xb = center2
xd =xa-xb
aexps => unique_atoms(na)%l_ob(la)%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
! FIXME: init prim_int_2cob_ol_dervs elsewhere:
if(integralpar_dervs) then
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
MEMLOG(-size(fact0_arr)*4)
deallocate(fact0_arr,fact1_arr,&
fact2_arr,cutoff,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),&
overlap(num,laposq,lbposq),&
overlap_xyz(num,laposq,lbposq,3),&
gamma_arg(num,3),aexp_arr(num),bexp_arr(num),&
twoa(num),twob(num),&
clmamb_scalar((lmax+1)**2),&
clmamb_scalar_xyz((lmax+1)**2,3),&
clmamb(num,laposq),&
clmamb_xyz(num,laposq,3),&
clmamb2(num,laposq),&
clmamb2_xyz(num,laposq,3),&
diff_arr(num,laposq,lbposq),&
diff_arr_xyz(num,laposq,lbposq,3),&
diff_arr0(laposq,lbposq),&
diff_arr0_xyz(laposq,lbposq,3),&
stat=alloc_stat)
ASSERT(alloc_stat.eq.0)
MEMLOG(size(fact0)*10)
MEMLOG(size(fact0)*4)
MEMLOG(size(overlap)*4+size(gamma_arg))
MEMLOG(size(clmamb_scalar)*4+size(clmamb)*8)
MEMLOG(size(diff_arr)*4+size(diff_arr0)*4)
setup_grads: if (integralpar_3cob_grad) then
allocate( nuc_grad_gr(num,nm_lb,nm_la,6),&
help_arr_gr(num,6,nm_lb,nm_la),&
help_arr_gr_vec(num*6,nm_lb,nm_la),&
help_arr2(num,laposq,0:la+lb),&
help_vec(num),help_vec0(num),&
help_mat(num,laposq,lbposq),&
grad_mat(nbexps,naexps,nm_lb,nm_la,6),&
stat=alloc_stat)
MEMLOG(size(nuc_grad_gr)+size(help_arr2))
MEMLOG(size(help_arr_gr)+size(help_arr_gr_vec))
MEMLOG(size(help_vec)*2+size(help_mat)+size(grad_mat))
ASSERT(alloc_stat.eq.0)
nuc_grad_gr=0.0_r8_kind
grad_mat=0.0_r8_kind
if (model_density .and. spin_polarized) then
allocate( grad_mat_spin(nbexps,naexps,nm_lb,nm_la,6), stat=alloc_stat)
if (alloc_stat /= 0) call error_handler &
("LL_CALCULATE_GRADS: allocation 3m failed")
grad_mat_spin=0.0_r8_kind
endif
endif setup_grads
if(integralpar_solv_grad) then !!!!!!!!!!!!!!!!!!!!!!
!VVVVVVVVVVVVVVVVVVVVVVVVVVVVVVVVVVVV
allocate( &
solv_grad_gr(num,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_gr_vec(num*6,nm_lb,nm_la),&
help_arr2(num,laposq,0:la+lb),&
help_vec(num),help_vec0(num),&
help_mat(num,laposq,lbposq),&
grad_mat(nbexps,naexps,nm_lb,nm_la,6),&
stat=alloc_stat)
if (alloc_stat.ne.0) call error_handler &
("LL_CALCULATE_GRADS: allocation 3 failed")
grad_mat=0.0_r8_kind
if (model_density .and. spin_polarized) then
allocate( grad_mat_spin(nbexps,naexps,nm_lb,nm_la,6), stat=alloc_stat)
if (alloc_stat /= 0) call error_handler &
("LL_CALCULATE_GRADS: allocation 3m failed")
grad_mat_spin=0.0_r8_kind
endif
!^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
endif !!!!!!!!!!!!!!!!!!!!!!!
! List of *facts* at the beginning
! fact0 = a + b
! fact1 = a * b
! fact2 = a*b/(a+b)
! fact7= 1/sqrt(a**l*(2l-1)!!)
fact0=pack(fact0_arr,cutoff)
fact1=pack(fact1_arr,cutoff)
fact2=pack(fact2_arr,cutoff)
fact0_arr=spread(aexps,1,nbexps)
aexp_arr=pack(fact0_arr,cutoff)
fact0_arr=spread(bexps,2,naexps)
bexp_arr=pack(fact0_arr,cutoff)
twoa=-2.0_r8_kind*aexp_arr
twob=-2.0_r8_kind*bexp_arr
MEMLOG(-size(fact0_arr)*3)
deallocate(fact0_arr,fact1_arr,fact2_arr,stat=alloc_stat)
ASSERT(alloc_stat.eq.0)
! 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
! precalculation of solid harmonics
clmamb_scalar=solid_harmonics_scalar(max(la,lb),xd)
fact4=1.0_r8_kind
counter=1
tau=fact2*arg ! a*b/(a+b)*(A-B)**2
! calculate derivatives of solid harmonics
clmamb_scalar_xyz=0.0_r8_kind
do l=1,(lmax+1)**2
do k_gr=1,3
do k=1,solhrules_differential(xyz_map(k_gr),l)%n_summands
clmamb_scalar_xyz(l,k_gr)=clmamb_scalar_xyz(l,k_gr)+&
solhrules_differential(xyz_map(k_gr),l)%coef(k)*&
clmamb_scalar(solhrules_differential(xyz_map(k_gr),l)%lm_sh(k))
end do
end do
end do!loop over l
fact4=1.0_r8_kind
counter=1
do l=0,la
do m=1,2*l+1
clmamb(:,counter)=clmamb_scalar(counter)*fact4
clmamb2(:,counter)= &
clmamb_scalar(counter)*fact4*(tau-real(l,kind=r8_kind))
do k_gr=1,3
clmamb_xyz(:,counter,k_gr)=clmamb_scalar_xyz(counter,k_gr)*fact4
clmamb2_xyz(:,counter,k_gr)=clmamb_scalar_xyz(counter,k_gr)&
*fact4*(tau-real(l,kind=r8_kind))&
+fact4*clmamb_scalar(counter)*fact2*xd(k_gr)*2.0_r8_kind
! -------------------------- d(tau)/da
end do
counter=counter+1
enddo
fact4=-fact4*fact2*2.0_r8_kind
enddo
! PROCESS <xi_i|xi_j> and <xi_i|T|xi_j>
call calc_2center(la,lb,equalb)
! PROCESS <xi_i|V_nuc|xi_j>, <xi_i|V_pvsp|xi_j>, and <xi_i|V_H|xi_j>
if(integralpar_3cob_grad) then
fact8=2.0_r8_kind*sqrt(fact0/pi)
! used for atoms and PC
allocate(prod_arr(num,laposq,lbposq,0:la+lb),&
prod_arr_gr(num,6,laposq,lbposq,0:la+lb+1),&
prod_arr_gr_vec(num*6*(la+lb+2),laposq,lbposq),&
stat=alloc_stat)
ASSERT(alloc_stat.eq.0)
MEMLOG(size(prod_arr)+size(prod_arr_gr)+size(prod_arr_gr_vec))
unique_atom_loop: do i=1,n_unique_atoms ! loop over third center
lmax_ch= unique_atoms(i)%lmax_ch ! maximum l for chargefit
lmax_xc= unique_atoms(i)%lmax_xc ! maximum l for xcfit
! determine the maximal angular momentum
lmax_abs=lmax_ch
ly_max=max(la,lb,lmax_ch)
max_order=max(1+la+lb+lmax_abs,3+la+lb)+1
z= unique_atoms(i)%z ! charge
zc=unique_atoms(i)%zc
! NUC and PP is handled by SHGI, skip the NUC:
DPRINT 'll_grads: ua=',i,', zero its charge!'
zc = zero
z = zero
n_equals=unique_atoms(i)%n_equal_atoms
allocate ( gamma_help(num,max_order), &
gamma_arg2(num),&
yl_arr(num,(ly_max+1)**2),&
yl_arr_xyz(num,(ly_max+1)**2,3),&
help_arr(num,(ly_max+1)**2),&
help_arr0(num,laposq),&
fact10(num,(ly_max+1)**2),&
yl_arr2(num,(ly_max+1)**2),&
aqapb(num,0:ly_max),&
stat=alloc_stat)
if (alloc_stat/=0) call error_handler &
("LL_CALCULATE_GRADS : allocation 8 failed")
aqapb(:,0)=1.0_r8_kind
aqapb(:,1)=aexp_arr/fact0
do i_l=2,ly_max
aqapb(:,i_l)=aqapb(:,i_l-1)*aqapb(:,1)
end do
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
! --- 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(coul_int_grad_totsym(grad_dim),&
nuc_grad(num,nm_lb,nm_la,grad_dim),stat=alloc_stat) ! Anguang
ASSERT(alloc_stat.eq.0)
nuc_grad=0.0_r8_kind
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)
ASSERT(alloc_stat.eq.0)
ncexps = unique_atoms(i)%r2_ch%n_exponents
allocate( coul_int_grad(k_gr)%l(-1)%m(num,ncexps,1,nm_lb,nm_la),&
stat=alloc_stat)
ASSERT(alloc_stat.eq.0)
ncexps = unique_atoms(i)%l_ch(0)%n_exponents
allocate(coul_int_grad(k_gr)%l(0)%m(num,ncexps,1,nm_lb,nm_la),stat=alloc_stat)
ASSERT(alloc_stat.eq.0)
coul_int_grad(k_gr)%l(0)%m=0.0_r8_kind
coul_int_grad(k_gr)%l(-1)%m=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)
ASSERT(alloc_stat.eq.0)
ncexps = unique_atoms(i)%r2_ch%n_exponents
allocate(coul_int_grad_totsym(i_grad)%l(-1)%m&
(num,ncexps,1,nm_lb,nm_la),stat=alloc_stat)
ASSERT(alloc_stat.eq.0)
ncexps = unique_atoms(i)%l_ch(0)%n_exponents
allocate(coul_int_grad_totsym(i_grad)%l(0)%m&
(num,ncexps,1,nm_lb,nm_la),stat=alloc_stat)
ASSERT(alloc_stat.eq.0)
coul_int_grad_totsym(i_grad)%l(0)%m=0.0_r8_kind
coul_int_grad_totsym(i_grad)%l(-1)%m=0.0_r8_kind
end do
do i_l=1,lmax_ch
! allocation for coul_int
n_independent_fcts = &
unique_atoms(i)%symadapt_partner(1,i_l)%n_independent_fcts
ncexps= unique_atoms(i)%l_ch(i_l)%n_exponents
cexps => unique_atoms(i)%l_ch(i_l)%exponents(:)
do k_gr=1,6
allocate(coul_int_grad(k_gr)%l(i_l)%m(num,ncexps,n_independent_fcts,nm_lb,nm_la),&
stat=alloc_stat)
ASSERT(alloc_stat.eq.0)
coul_int_grad(k_gr)%l(i_l)%m=0.0_r8_kind
end do
call integral_interrupt_2cob3c()
do i_grad=1,grad_dim ! only if moving_c
allocate(coul_int_grad_totsym(i_grad)%l(i_l)%m(num,ncexps,n_independent_fcts,nm_lb,nm_la),&
stat=alloc_stat)
coul_int_grad_totsym(i_grad)%l(i_l)%m=0.0_r8_kind
ASSERT(alloc_stat.eq.0)
enddo
end do
endif
! do a precalculation of a factor needed for the
! diff rule
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*aqapb(:,1)
enddo
equal_atoms: do j=1,n_equals
yl_arr_xyz=0.0_r8_kind
call integral_interrupt_2cob3c()
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=unique_atoms(i)%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
! first calculation of the nuclear attraction
gamma_help(:,1:max_order)=gamma(max_order,gamma_arg2(:))
fact8=2.0_r8_kind*sqrt(fact0/pi)
counter=1
yl_arr2(:,:)=yl_arr(:,:)/fact10(:,1:((ly_max+1)**2))
! now calculation of derivatives of yl_arr with respect to -c
do l=0,ly_max
do m=1,2*l+1
l2pm=l*l+m
do k_gr=1,3
do k=1,solhrules_differential(xyz_map(k_gr),l2pm)%n_summands
yl_arr_xyz(:,l2pm,k_gr)=yl_arr_xyz(:,l2pm,k_gr)+&
solhrules_differential(xyz_map(k_gr),l2pm)%coef(k)*&
yl_arr(:,solhrules_differential(xyz_map(k_gr),l2pm)%lm_sh(k))
end do
end do
end do
end do!loop over l
do i_l=0,lb
help_arr0=spread(aqapb(:,i_l),2,laposq)
do mb=1,2*i_l+1
diff_arr(:,:,counter)=&
help_arr0*diff_rule(yl_arr2(:,:)&
,1,laposq,counter)
! now let us differentiate diff_arr
do k_gr=1,3
diff_arr_xyz(:,:,counter,k_gr)=&
help_arr0*diff_rule(yl_arr_xyz(:,:,k_gr)/fact10&
,1,laposq,counter)
end do
counter=counter+1
end do
end do
do mb=1,lbposq
do ma=1,laposq
help_mat(:,ma,mb)= overlap(:,ma,mb)*aqapb(:,1)
enddo
enddo
help_vec=-2.0_r8_kind*fact0
if(nested2_optimized) then
call calc_prod_arr_opt(la,lb,nested2_l1_max,nested2_l3_max, &
nested2_fac12)
else
call calc_prod_arr(la,lb)
endif
! PROCESS <xi_i|Zc/|r-Rc||xi_j>
iam_ppot=zc/=0.0_r8_kind &
.and.(.not.operations_core_density).and. &
pseudopot_present.and.integralpar_relativistic
!!$ call calc_nuc_gradients(third_center_required=.true.)
call calc_nuc_help_arr(la,lb)
if(iam_ppot) then
call calc_final_nuc_and_pvsp_grad(pseudo_grad_gr,nuc_grad)
!!$ print*,'pseudo_grad_gr',sum(pseudo_grad_gr)
else
call calc_final_nuc_and_pvsp_grad(nuc_grad_gr,nuc_grad)
!!$ print*,'nuc_grad_gr',sum(nuc_grad_gr)
end if
!!$ print*,'calc_nuc_gradients done pseudo_grad_gr',sum(pseudo_grad_gr)
! pseudo atom
! for PP and rel use other store pseudo_grad_gr and nuc_grad
!!$ if(ewpc_n.ne.0.and..false.) then
!!$ do mb=1,2*lb+1
!!$ do i_l =0,lb+la
!!$ cluster_epe(:,:,mb)=cluster_epe(:,:,mb)+z*prod_arr(:,la**2+1:&
!!$ (la+1)**2,lb**2+mb,i_l)*spread&
!!$ (fact8*gamma_help(:,i_l+1),2,2*la+1)
!!$ end do
!!$ end do
!!$ endif
! PROCESS [xi_i|f_k|xi_j]
! first evaluate s-type coulomb integrals
if(old_3c_co) call s_coulomb(la,lb)
! now treating r2-type coloumb integrals
if(old_3c_co) call r2_coulomb(la,lb)
! finally calculate l-type coulomb integrals
if(old_3c_co) call l_coulomb(la,lb)
end do equal_atoms
par_3cob_grad: if(integralpar_3cob_grad) 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]
if(.false..and.old_3c_co) then
do i_l=-1,0 !!!! lmax_ch
if(associated(coul_int_grad(3)%l(i_l)%m)) &
print*,sum(coul_int_grad(3)%l(i_l)%m),i_l,'ga ll'
if(associated(coul_int_grad(6)%l(i_l)%m)) &
print*,sum(coul_int_grad(6)%l(i_l)%m),i_l,'gb ll'
enddo
endif
do k_gr=k_gr_0,k_gr_1
grad_mat_p => grad_mat(:,:,:,:,k_gr)
if (model_density .and. spin_polarized) then
if(old_3c_co) then
grad_mat_sp => grad_mat_spin(:,:,:,:,k_gr)
if(old_3c_fc) &
call fitcontract('grad',num,i,cutoff,coul_int_grad(k_gr),&
grad_mat_p,grad_mat_sp)
endif
else ! standard SCF
if(old_3c_co) then
grad_mat_p=>grad_mat(:,:,:,:,k_gr)
if(old_3c_fc) &
call fitcontract('grad',num,i,cutoff,coul_int_grad(k_gr),&
grad_mat_p)
endif
end if
end do
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)
ASSERT(alloc_stat.eq.0)
end do
deallocate (coul_int_grad(k_gr)%l, STAT=alloc_stat)
ASSERT(alloc_stat.eq.0)
end do
endif
! coulombic contributions of derivatives with respect
! to center c
! 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_co.and.old_3c_fc) &
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_co.and.old_3c_fc) &
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_co.and.old_3c_fc) &
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_co.and.old_3c_fc) &
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_co) then
! do i_l=-1,-1 !!!! lmax_ch
! if(associated(coul_int_grad_totsym(i_grad)%l(i_l)%m)) &
! print*,sum(coul_int_grad_totsym(i_grad)%l(i_l)%m),i_l,'gc ll'
! enddo
if(old_3c_fc) &
call fitcontract('grad',num,i,cutoff, &
coul_int_grad_totsym(i_grad), &
prim_int_3cob_grad(index)%m )
endif
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)
ASSERT(alloc_stat.eq.0)
enddo
deallocate (coul_int_grad_totsym(i_grad)%l,STAT=alloc_stat)
ASSERT(alloc_stat.eq.0)
endif
end do
deallocate(coul_int_grad_totsym,stat=alloc_stat)
ASSERT(alloc_stat.eq.0)
! nuclear charge contributions of derivatives with respect
! to center c
! 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
counter=1
if(.not.integralpar_relativistic) then
if (split_gradients) then
grad_mat_p=>prim_int_3cob_nuc_grad(index+i_grad)%m
else
grad_mat_p=>prim_int_3cob_grad(index+i_grad)%m
endif
else ! integralpar_relativistic
if(iam_ppot) then
grad_mat_p=>prim_int_2cob_pseudo_grad(index+i_grad)%m
else
grad_mat_p=>prim_int_2cob_nuc_grad(index+i_grad)%m
end if
end if
do i_la=1,nm_la
do i_lb=1,nm_lb
grad_mat_p(:,:,i_lb,i_la) = grad_mat_p(:,:,i_lb,i_la)&
-unpack(nuc_grad(:,i_lb,i_la,i_grad),cutoff,zero)
end do
end do
end do
endif par_3cob_grad
deallocate(nuc_grad,yl_arr,yl_arr_xyz,yl_arr2,help_arr,&
help_arr0,aqapb,gamma_help,gamma_arg2,fact10,&
stat=alloc_stat)
if (alloc_stat/=0) call error_handler &
("LL_CALCULATE_GRADS : deallocation 17 failed")
end do unique_atom_loop
ppot:if (pseudopot_present.and.(.not.operations_core_density)) then
unqiue_pseudopot_loop: do i=1,n_unique_atoms+n_timps
if(i<=n_unique_atoms) then
imc = unique_atoms(i)%moving_atom
moving_c = imc > 0
ua_pointer=>unique_atoms(i)
if (moving_c)then
grad_dim = gradient_index(imc+1) - gradient_index(imc)
else
grad_dim = 0
endif
else
ua_pointer=>unique_timps(i-n_unique_atoms)
!!$ moving_c=.false.
!!$ grad_dim = 0
imc = unique_timps(i-n_moving_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)
else
grad_dim = 0
endif
end if
zc=ua_pointer%zc
pp: if (zc/=0.0_r8_kind) then
ABORT('not supported')
endif pp! end of zc/=0.0_r8_kind
enddo unqiue_pseudopot_loop
endif ppot
unique_charge_loop: do i=1,pointcharge_N+n_timps
if(i<=n_timps) then
z= unique_timps(i)%z - unique_timps(i)%zc ! charge
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,nm_lb,nm_la,grad_dim),stat=alloc_stat)
if (alloc_stat/=0) call error_handler &
("LL_CALCULATE_GRADS : allocation failed nuc_grad for timps")
nuc_grad=0.0_r8_kind
else
grad_dim = 0
endif
else
cycle unique_charge_loop ! pointcharges go to SHGI !!!!!!!!!!!AS
z= pointcharge_array(i-n_timps)%z ! charge
n_equals=pointcharge_array(i-n_timps)%n_equal_charges
moving_c=.false.
end if
ly_max=max(la,lb)
max_order=la+lb+4
allocate ( &
gamma_help(num,max_order), &
gamma_arg2(num),&
yl_arr(num,(ly_max+1)**2),&
yl_arr_xyz(num,(ly_max+1)**2,3),&
help_arr(num,(ly_max+1)**2),&
help_arr0(num,laposq),&
fact10(num,(ly_max+1)**2),&
yl_arr2(num,(ly_max+1)**2),&
aqapb(num,0:ly_max),&
stat=alloc_stat)
if (alloc_stat/=0) call error_handler &
("LL_CALCULATE_GRADS : allocation pc failed")
aqapb(:,0)=1.0_r8_kind
aqapb(:,1)=aexp_arr/fact0
do i_l=2,ly_max
aqapb(:,i_l)=aqapb(:,i_l-1)*aqapb(:,1)
end do
! do a precalculation of a factor needed for the diff rule
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*aqapb(:,1)
enddo
equal_charges: do j=1,n_equals
if(i<=n_timps) then
xc=unique_timps(i)%position(:,j)
if (moving_c) then
if(grad_dim==3) then
if(sum((unique_timp_grad_info(imc)%m(:,:,j)-unity_matrix)**2)<&
1.0e-7_r8_kind) then
do_rotation=.false.
else
do_rotation=.true.
rotmat=>unique_timp_grad_info(imc)%m(:,:,j)
endif
else
do_rotation=.true.
rotmat=>unique_timp_grad_info(imc)%m(:,:,j)
end if
end if
else
xc=pointcharge_array(i-n_timps)%position(:,j)
end if
yl_arr_xyz=0.0_r8_kind
call integral_interrupt_2cob3c()
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
! first calculation of the nuclear attraction
gamma_help(:,1:max_order)=gamma(max_order,gamma_arg2(:))
fact8=2.0_r8_kind*sqrt(fact0/pi)
counter=1
yl_arr2(:,:)=yl_arr(:,:)/fact10(:,1:((ly_max+1)**2))
! now calculation of derivatives of yl_arr with respect to -c
do l=0,ly_max
do m=1,2*l+1
l2pm=l*l+m
do k_gr=1,3
do k=1,solhrules_differential(xyz_map(k_gr),l2pm)%n_summands
yl_arr_xyz(:,l2pm,k_gr)=yl_arr_xyz(:,l2pm,k_gr)+&
solhrules_differential(xyz_map(k_gr),l2pm)%coef(k)*&
yl_arr(:,solhrules_differential(xyz_map(k_gr),l2pm)%lm_sh(k))
end do
end do
end do
end do!loop over l
do i_l=0,lb
help_arr0=spread(aqapb(:,i_l),2,laposq)
do mb=1,2*i_l+1
diff_arr(:,:,counter)=&
help_arr0*diff_rule(yl_arr2(:,:)&
,1,laposq,counter)
! now let us differentiate diff_arr
do k_gr=1,3
diff_arr_xyz(:,:,counter,k_gr)=&
help_arr0*diff_rule(yl_arr_xyz(:,:,k_gr)/fact10&
,1,laposq,counter)
end do
counter=counter+1
end do
end do
do mb=1,lbposq
do ma=1,laposq
help_mat(:,ma,mb)= overlap(:,ma,mb)*aqapb(:,1)
enddo
enddo
help_vec=-2.0_r8_kind*fact0
if(nested2_optimized) then
call calc_prod_arr_opt(la,lb,nested2_l1_max,nested2_l3_max, &
nested2_fac12)
else
call calc_prod_arr(la,lb)
endif
! PROCESS <xi_i|Zp/|r-Rp||xi_j>
iam_ppot=pseudopot_present.and.integralpar_relativistic
!!$ call calc_nuc_gradients(third_center_required=moving_c)
call calc_nuc_help_arr(la,lb)
if ( moving_c ) then
if(iam_ppot) then
call calc_final_nuc_and_pvsp_grad(pseudo_grad_gr,nuc_grad)
!!$ print*,'pseudo_grad_gr',sum(pseudo_grad_gr)
else
call calc_final_nuc_and_pvsp_grad(nuc_grad_gr,nuc_grad)
!!$ print*,'nuc_grad_gr',sum(nuc_grad_gr)
end if
else
if(iam_ppot) then
call calc_final_nuc_and_pvsp_grad(pseudo_grad_gr)