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ss_calculate.f90
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ss_calculate.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 ss_calculate(na,nb,imode,many_3c)
!
! Purpose: calculation of all primitive 2 center orbital
! and 3 center integrals for a given set of indizes
! (unique_atom1,unique_atom2,l1,l2,equal_atom1,equal_atom2).
! For three center integrals, contraction and symmetry-
! adaption concerning fitfunctions is also performed.
!
!
! Author: FN
! Date: 7/96
!
!===================================================================
! End of public interface of module
!===================================================================
!-------------------------------------------------------------------
! Modifications
!-------------------------------------------------------------------
! letzter debug check am 17.7.96, nur stichprobenartig
! kontrolliert: co,h2,cuh
! FN
!
! Modification (Please copy before editing)
! Author: TB
! Date: 30.7.96
! Description: Restructuring of subroutine.
! Lots of missing deallocations added
! Steering variables from integralpar_module added
!
! Modification (Please copy before editing)
! Author: MM
! Date: 27.12.96
! Description: Relativistic pv scalar p matrix elements added
!
!
! Modification (Please copy before editing)
! Author: AH
! Date: 22.09.98
! Description: pseudopotential
!
!
! Modification (Please copy before editing)
! Author: AS
! Date: 11-12/99
! Description: integrals of electrostatic potential are added
!
! Modification (Please copy before editing)
! Author: AS
! Date: 03/00
! Description: integrals of electrostatic field are added
!
! Modification (Please copy before editing)
! Author: ...
! Date: ...
! Description: ...
!
!-------------------------------------------------------------------
! define FPP_TIMERS 2
# include "def.h"
use unique_atom_module, noname=>pseudopot_present
use gamma_module
use type_module
use datatype
use solid_harmonics_module, only : solid_harmonics_calc,&
solid_harmonics_scalar
use solhrules_module
use fitcontract_module, only: fitcontract
!!SB: should be only for resp, but...
use fitcontract_module, only: fitcontract_v2
use integralpar_module
use iounitadmin_module
use int_data_2cob3c_module, only : &
prim_int_2cob_ol, &
prim_int_2cob_kin, &
prim_int_2cob_poten, &
prim_int_2cob_nuc, &
prim_int_2cob_pvsp, &
prim_int_3c_co, &
prim_int_3c_xc, &
prim_int_2cob_nuc_pseudo, &
prim_int_2cob_field,&
center1, &
center2, &
n_m1, &
n_m2, &
ua1_basis, &
ua2_basis, &
OFF_STRIDE, OFF_V, OFF_PVSP, OFF_VFIN
use pointcharge_module
use options_module, only: options_integral_expmax
use potential_module
use elec_static_field_module
use operations_module, only: operations_core_density
use symmetry_data_module, only: symmetry_data_n_irreps, &
symmetry_data_n_partners, &
get_totalsymmetric_irrep
use calc3c_switches,only: old_potential,old_3c_co,old_elfield
use shgi_cntrl, only: IPSEU
implicit none
integer(kind=i4_kind), intent(in) :: na,nb
integer(kind=i8_kind), intent(in) :: imode ! control bitmask
real(r8_kind),optional,intent(out) :: many_3c(:,:,:,:,:)
! many_3c(nbexp,naexp,N_INTS*index3c,nlmb,nlma)
! Stored as illustrated by
! do ua=1,N_UA
! Int1[ua] stored at [3*(ua-1) + OFF_PVSP ] ! PVSP(ua)
! Int2[ua] stored at [3*(ua-1) + OFF_V ] ! V(ua)
! Int3[ua] stored at [3*(ua-1) + OFF_VFIN ] ! V_{fin}(ua)
! ...
! enddo
! offsets OFF_* defined in int_data_2cob3c_module
! *** end of interface ***
integer(kind=i4_kind) :: m1,m2
! real(kind=r8_kind),dimension(3,3),parameter :: unity_matrix=reshape&
real(kind=r8_kind),dimension(3,3) :: unity_matrix=reshape&
((/1.0_r8_kind,0.0_r8_kind,0.0_r8_kind,0.0_r8_kind,1.0_r8_kind,&
0.0_r8_kind,0.0_r8_kind,0.0_r8_kind,1.0_r8_kind/),(/3,3/))
integer(kind=i4_kind) :: naexps,nbexps,ncexps
real(kind=r8_kind),pointer :: aexps(:),bexps(:)
real(kind=r8_kind),pointer :: cexps(:)
real(kind=r8_kind),pointer :: rotmat(:,:) !!!!!!!!!!!!!!!!
real(kind=r8_kind) :: z ! charge
real(kind=r8_kind) :: zc ! core charge
! constants
real(kind=r8_kind),parameter :: pi=3.14159265358979324_r8_kind
real(kind=r8_kind),parameter :: two=2.0_r8_kind,three=3.0_r8_kind
real(kind=r8_kind),parameter :: four=4.0_r8_kind,six=6.0_r8_kind
real(kind=r8_kind),parameter :: very_small=1.0e-100_r8_kind
real(kind=r8_kind),parameter :: very_big=1.0e100_r8_kind
real(kind=r8_kind),parameter :: zero=0.0_r8_kind
!!! parameter-bug on sgi
! real(kind=r8_kind),parameter,dimension(0:8) :: dfac= &
real(kind=r8_kind), dimension(0:8) :: dfac= &
(/ 1.0_r8_kind, 1.0_r8_kind, 3.0_r8_kind, 15.0_r8_kind, 105.0_r8_kind, &
945.0_r8_kind, 10395.0_r8_kind, 135135.0_r8_kind, 2027025.0_r8_kind /)
! mapping of exponents to one dimension and cutoff of small integrals
logical,allocatable :: cutoff(:,:) ! (naexps,nbexps)
logical :: do_rotation !!!!!!!!!!!!!!!!!!!
integer(kind=i4_kind) :: num ! metaindex for (naexps,nbexps) > cutoff
! help factors
real(kind=r8_kind),allocatable,dimension(:,:):: fact0_arr, &
fact1_arr,fact2_arr ! (naexps,nbexps)
real(kind=r8_kind),allocatable,dimension(:) :: fact0,fact1, &
fact2,fact3 ! (num) metaindex for (naexps,nbexps) > cutoff
! help arrays for gamma-function
real(kind=r8_kind),allocatable,dimension(:,:) :: gamma_arg ! (num,3)
real(kind=r8_kind),allocatable,dimension(:) :: gamma_arg2 ! (num)
real(kind=r8_kind),allocatable,dimension(:,:) :: gamma_help ! (num,max_order(l)/1)
integer(kind=i4_kind) :: max_order,max_gamma
! help arrays for solid harmincs
real(kind=r8_kind),allocatable :: yl_arr(:,:,:) ! (num,(lmax_abs+1)**2,n_equals)
real(kind=r8_kind),allocatable :: yl_arg(:,:) ! (num,3)
! help variables
real(kind=r8_kind) :: arg,charge_c
real(kind=r8_kind),dimension(3) :: xa,xb,xc
integer(kind=i4_kind) :: i_l,k,i_ind,i_cont,i_exp,i_ua,i_ea,i,f_dim,j
integer(kind=i4_kind) :: lmax_ch,lmax_xc,lmax_abs,alloc_stat
integer(kind=i4_kind) :: memstat
integer(kind=i4_kind) :: n_equals,n_independent_fcts, &
n_contributing_fcts,independent_max
! pointing to arrays in unique_atom_symadapt_type
integer(kind=i4_kind),pointer :: eq_atom(:),magn(:)
real(kind=r8_kind),pointer :: coeff(:)
real(kind=r8_kind),allocatable :: sym_coeff(:,:,:,:)
! (num,n_equals,independent_max,lmax_abs)
! integrals
real(kind=r8_kind),allocatable,dimension(:) :: overlap,kinetic,nuclear ! (num)
real(kind=r8_kind),allocatable,dimension(:,:) :: potential !!!!!!!!!!!!!!!!!!
real(kind=r8_kind),allocatable,dimension(:,:) :: poten_grad !!!!!!!!!!!!!!!!!!
real(kind=r8_kind),allocatable,dimension(:,:) :: grad_poten !!!!!!!!!!!!!!!!!!
#if 0
real(kind=r8_kind),allocatable,dimension(:,:) :: field !!!!!!!!!!!!!!!!!!
#endif
real(kind=r8_kind),allocatable,dimension(:) :: intermed_3c !!!!!!!!!!!!!!!!!!
real(kind=r8_kind),allocatable,dimension(:) ::nuclear_pc_timps
real(kind=r8_kind),allocatable,dimension(:) :: nuc_pseudo
type(three_center_l) :: xc_int
! xx_int%l(-1:lmax_xx)%m(num,ncexps,n_independent_fcts,n_m1,n_m2)
real(kind=r8_kind) :: expmax
logical :: pseudopot_present ! same name as in UA module
! end of the variables for pseudopotentials
integer(kind=i4_kind) :: i4_zero = 0_i4_kind
logical :: split3c
real(r8_kind),allocatable :: this(:) ! (num)
!!$ real(r8_kind),allocatable :: this5d(:,:,:,:,:) ! (num,1,1,nlmB,nlmA)
real(r8_kind),allocatable :: this6d(:,:,:,:,:,:) ! (num,1,1,nlmB,nlmA,1)
real(r8_kind) :: zexps(1) ! for finite nuc only
logical :: with_timps
type(three_center_l_v2), allocatable :: coul_int(:)
integer(i4_kind) :: i_ir, i_pa, n_pa, n_ir
FPP_TIMER_DECL(pss)
intrinsic max,maxval
external error_handler
pseudopot_present = IAND(imode,IPSEU) .ne. 0
DPRINT 'ss_calculate: PP=',pseudopot_present,' imode=',imode
split3c = present(many_3c)
naexps = ua1_basis%n_exponents
nbexps = ua2_basis%n_exponents
allocate(fact0_arr(nbexps,naexps),STAT=alloc_stat)
if( alloc_stat.ne.0) call error_handler &
("SS_CALCULATE : allocation (1) failed")
allocate(fact1_arr(nbexps,naexps),STAT=alloc_stat)
if( alloc_stat.ne.0) call error_handler &
("SS_CALCULATE : allocation (2) failed")
allocate(fact2_arr(nbexps,naexps),STAT=alloc_stat)
if( alloc_stat.ne.0) call error_handler &
("SS_CALCULATE : allocation (3) failed")
allocate(cutoff(nbexps,naexps),STAT=alloc_stat)
if( alloc_stat.ne.0) call error_handler &
("SS_CALCULATE : allocation (4) failed")
xa = center1
xb = center2
m1=n_m1
m2=n_m2
ASSERT(m1==1)
ASSERT(m2==1)
aexps => ua1_basis%exponents(:)
bexps => ua2_basis%exponents(:)
arg=sum((xa-xb)**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
expmax = options_integral_expmax()
where(fact2_arr*arg>expmax) ! cutoff: where almost no overlap
cutoff=.false. ! is present calculation is not necessary
elsewhere
cutoff=.true.
end where
num=count(cutoff)
if(num==0) then ! all integrals are equal zero
if (integralpar_2cob_ol) then
prim_int_2cob_ol = 0.0_r8_kind
end if
if (integralpar_2cob_potential) then !!!!!!!!!!!!
prim_int_2cob_poten(:,:,:,:,:) = 0.0_r8_kind !!!!!!!!!!!!
end if
if (integralpar_2cob_field) then !!!!!!!!!!
prim_int_2cob_field(:,:,:,:,:) = 0.0_r8_kind !!!!!!!!!
end if
if (integralpar_2cob_kin) then
prim_int_2cob_kin= 0.0_r8_kind
end if
if (integralpar_2cob_nuc) then
prim_int_2cob_nuc(:,:,:,:)=0.0_r8_kind
end if
if (integralpar_relativistic) then
prim_int_2cob_pvsp(:,:,:,:)=0.0_r8_kind
end if
if(integralpar_3c_co) then
prim_int_3c_co=0.0_r8_kind
end if
if(integralpar_3c_xc) then
prim_int_3c_xc=0.0_r8_kind
end if
if( split3c )then
ASSERT(integralpar_relativistic)
many_3c = zero
endif
deallocate(fact0_arr,fact1_arr,&
fact2_arr,cutoff,stat=alloc_stat)
if (alloc_stat.ne.0) call error_handler &
("SS_CALCULATE: deallocation fact0_arr ... failed")
return
end if
allocate (fact0(num),fact1(num),fact2(num),STAT=alloc_stat)
if (alloc_stat.ne.0) call error_handler &
("SS_CALCULATE: allocation of fact(i) failed")
! List of *facts* at the beginning
! fact0 = a + b
! fact1 = a * b
! fact2 = a*b/(a+b)
fact0=pack(fact0_arr,cutoff)
fact1=pack(fact1_arr,cutoff)
fact2=pack(fact2_arr,cutoff)
deallocate(fact0_arr,fact1_arr,fact2_arr,STAT=alloc_stat)
if (alloc_stat.ne.0) call error_handler &
("SS_CALCULATE: deallocation (1) failed")
if ( integralpar_2cob_nuc .or. &
integralpar_3c_xc .or. &
integralpar_3c_co .or. &
integralpar_2cob_potential .or. &
integralpar_2cob_field ) then
allocate(gamma_arg(num,3),STAT=alloc_stat)
if (alloc_stat.ne.0) call error_handler &
("SS_CALCULATE: allocation of gamma_arg failed")
allocate(gamma_arg2(num),STAT=alloc_stat)
if (alloc_stat.ne.0) call error_handler &
("SS_CALCULATE: allocation of gamma_arg2 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
endif
! first calculating 2-center integrals----------------
allocate(this(num),stat=memstat)
ASSERT(memstat==0)
if( split3c )then
allocate(this6d(num,1,1,1,1,1),stat=memstat)
ASSERT(memstat==0)
endif
! overlap ----------------------
allocate(overlap(num),STAT=alloc_stat)
if (alloc_stat.ne.0) call error_handler &
("SS_CALCULATE: allocation overlap failed")
overlap = (two*sqrt(fact1)/fact0)* &
sqrt((two*sqrt(fact1)/fact0))*exp(-fact2*arg)
! -----------------------------
! kinetic energy --------------
if (integralpar_2cob_kin) then
allocate(kinetic(num),STAT=alloc_stat)
if (alloc_stat.ne.0) call error_handler &
("SS_CALCULATE: allocation of kinetic failed")
kinetic=(three*fact2-two*fact2**two*arg)*overlap
endif
! ----------------------------
! nuclear attraction ---------
if (integralpar_2cob_nuc) then
allocate(nuclear(num),STAT=alloc_stat)
if (alloc_stat.ne.0) call error_handler &
("SS_CALCULATE: allocation of nuclear failed")
allocate(gamma_help(num,1),STAT=alloc_stat)
if (alloc_stat.ne.0) call error_handler &
("SS_CACLULATE : allocation gamma_help (1) failed")
if (pseudopot_present)then
allocate(nuc_pseudo(num),STAT=alloc_stat)
if (alloc_stat.ne.0) call error_handler &
("SS_CALCULATE: allocation of nuc_pseudo failed")
nuc_pseudo=0.0_r8_kind
end if
with_timps = n_timps+pointcharge_N .gt. 0
if(with_timps .and. pseudopot_present &
.and.integralpar_relativistic) then
allocate(nuclear_pc_timps(num),STAT=alloc_stat)
if (alloc_stat.ne.0) call error_handler &
("SS_CALCULATE: allocation of nuclear_pc_timps failed")
nuclear_pc_timps=0.0_r8_kind
endif ! pointcharge_N+n_timps.ne.0
nuclear=0.0_r8_kind
unique_at: do i_ua=1,n_unique_atoms
charge_c=unique_atoms(i_ua)%Z
zc =unique_atoms(i_ua)%zc
! NUC and PP is handled by SHGI, skip the NUC:
DPRINT 'ss_calc: ua=',i_ua,', zero its charge!'
zc = zero
charge_c = zero
this = zero
do i_ea=1,unique_atoms(i_ua)%n_equal_atoms
xc=unique_atoms(i_ua)%position(:,i_ea) ! coordinates
gamma_arg2=((gamma_arg(:,1)-xc(1))**2+(gamma_arg(:,2)-xc(2))**2+&
(gamma_arg(:,3)-xc(3))**2)
gamma_help(:,1:1)=gamma(1,fact0*gamma_arg2)
this = this + (charge_c-zc) * gamma_help(:,1)
enddo
this = this * two*sqrt(fact0/pi)*overlap
if(zc.ne.zero.and.integralpar_relativistic) then
nuc_pseudo = nuc_pseudo + this
else
nuclear = nuclear + this ! this is contrib from atoms
endif
if( split3c )then
call unpack_many_3c(this,i_ua,OFF_V)
endif
enddo unique_at
! pseudopotential calculation
if(pseudopot_present.and. &
(.not.operations_core_density)) then
ABORT('not supported')
end if ! endif for pseudopot_present
! now add contributions from point charges and timps
do i_ua=1,pointcharge_N+n_timps
if(i_ua<=n_timps) then
charge_c=unique_timps(i_ua)%Z - unique_timps(i_ua)%ZC
n_equals=unique_timps(i_ua)%n_equal_atoms
else
cycle ! pointcharges go to SHGI !!!!!!!!!!!!!!AS
charge_c=pointcharge_array(i_ua-n_timps)%Z
n_equals=pointcharge_array(i_ua-n_timps)%n_equal_charges
end if
this = zero
do i_ea=1,n_equals
if(i_ua<=n_timps) then
xc=unique_timps(i_ua)%position(:,i_ea)
else
xc=pointcharge_array(i_ua-n_timps)%position(:,i_ea) ! coordinates
end if
gamma_arg2=((gamma_arg(:,1)-xc(1))**2+(gamma_arg(:,2)-xc(2))**2+&
(gamma_arg(:,3)-xc(3))**2)
gamma_help(:,1:1)=gamma(1,fact0*gamma_arg2)
this = this + charge_c * gamma_help(:,1)
enddo
this = this * two*sqrt(fact0/pi)*overlap
if(integralpar_relativistic &
.and.pseudopot_present) then
nuclear_pc_timps=nuclear_pc_timps+ this
else
nuclear = nuclear + this ! this is PC contrib
endif ! integralpar_relativistic
enddo
deallocate(gamma_help,STAT=alloc_stat)
if (alloc_stat.ne.0) call error_handler &
("SS_CACLULATE : deallocation gamma_help (1) failed")
if (pseudopot_present.and.(.not.integralpar_relativistic)) then
nuclear = nuclear + nuc_pseudo
end if
endif
!calculate integrals of electrostatic potential
if (integralpar_2cob_potential.and.old_potential) then
allocate(potential(N_points,num),STAT=alloc_stat)
if (alloc_stat.ne.0) call error_handler &
("SS_CALCULATE: allocation of potential failed")
potential = 0.0_r8_kind
allocate(intermed_3c(num),STAT=alloc_stat)
if (alloc_stat.ne.0) call error_handler &
("SS_CALCULATE: allocation of intermed_3c failed")
allocate(gamma_help(num,1),STAT=alloc_stat)
if (alloc_stat.ne.0) call error_handler &
("SS_CALCULATE : allocation gamma_help (1) failed")
do i=1,N_points
n_equals=point_in_space(i)%N_equal_points
do i_ea=1,n_equals
xc=point_in_space(i)%position(:,i_ea) ! coordinates
gamma_arg2=((gamma_arg(:,1)-xc(1))**2+(gamma_arg(:,2)-xc(2))**2+&
(gamma_arg(:,3)-xc(3))**2)
gamma_help(:,1:1)=gamma(1,fact0*gamma_arg2)
potential(i,:) = potential(i,:) + gamma_help(:,1)
enddo
enddo
deallocate(gamma_help,STAT=alloc_stat)
if (alloc_stat.ne.0) call error_handler &
("SS_CACLULATE : deallocation gamma_help (1) failed")
do i=1,N_points
potential(i,:) = potential(i,:)*two*sqrt(fact0/pi)*overlap
enddo
!!$print*,'pot',na,nb,sum(potential(:,1))
endif
#if 0
!calculate integrals of electrostatic field (projection)
if (integralpar_2cob_field .and. old_elfield) then
if(calc_normal) then
allocate(field(N_surface_points,num),stat=alloc_stat)
else
allocate(field(totsym_field_length,num),stat=alloc_stat)
end if
if (alloc_stat.ne.0) call error_handler &
("SS_CALCULATE: allocation of field is failed")
field = 0.0_r8_kind
allocate(intermed_3c(num),stat=alloc_stat)
if (alloc_stat.ne.0) call error_handler &
("SS_CALCULATE: allocation of indermed_3c for field is failed")
lmax_ch = maxval(unique_atoms(:)%lmax_ch)
max_order = max(lmax_ch+2,3)
max_gamma=2
!!$ if(integralpar_relativistic) then
!!$ max_gamma=4
!!$ max_order=max(max_order,4)
!!$ end if
allocate( grad_poten(num,3),STAT=alloc_stat )
if (alloc_stat.ne.0) call error_handler &
("SS_CALCULATE: allocation grad_poten failed")
grad_poten = zero
allocate (gamma_help(num,max_order),STAT=alloc_stat)
if(alloc_stat.ne.0) call error_handler &
("SS_CALCULATE : allocation gamma_help(2) failed ")
i_nsp: do i=1,N_surface_points
n_equals=surface_points(i)%N_equal_points
f_dim=surf_points_grad_index(i+1)-surf_points_grad_index(i)
allocate(poten_grad(num,f_dim),stat=alloc_stat)
if (alloc_stat/=0) call error_handler &
("SS_CACLULATE : allocation failed poten_grad")
poten_grad=0.0_r8_kind
n_equals_i: do i_ea=1,n_equals
if(f_dim == 3) then
if(sum((surf_points_grad_info(i)%m(:,:,i_ea)-unity_matrix)**2)<&
1.0e-7_r8_kind) then
do_rotation=.false.
else
do_rotation=.true.
rotmat=>surf_points_grad_info(i)%m(:,:,i_ea)
endif
else
do_rotation=.true.
rotmat=>surf_points_grad_info(i)%m(:,:,i_ea)
endif
xc=surface_points(i)%position(:,i_ea)
gamma_arg2 = ((gamma_arg(:,1)-xc(1))**2 + &
(gamma_arg(:,2)-xc(2))**2 + &
(gamma_arg(:,3)-xc(3))**2)
gamma_help(:,1:max_gamma) = gamma(max_gamma,fact0*gamma_arg2)
do j=1,3
grad_poten(:,j) = four*sqrt(fact0/pi)*overlap*&
fact0*gamma_help(:,2)* &
(gamma_arg(:,j)-xc(j))
enddo
if(do_rotation) then
do j=1,f_dim
poten_grad(:,j)=poten_grad(:,j)+&
rotmat(j,1)*grad_poten(:,1)+&
rotmat(j,2)*grad_poten(:,2)+&
rotmat(j,3)*grad_poten(:,3)
enddo
else
do j=1,3
poten_grad(:,j)=poten_grad(:,j)+grad_poten(:,j)
enddo
end if
enddo n_equals_i
if(calc_normal) then
grad_poten=0.0_r8_kind
rotmat=>surf_points_grad_info(i)%m(:,:,1)
do j=1,f_dim
do k=1,3
grad_poten(:,k)= grad_poten(:,k)+rotmat(j,k)*poten_grad(:,j)
enddo
enddo
do k=1,3
field(i,:)=field(i,:)+grad_poten(:,k)*surface_points(i)%out_normal(k)
enddo
else
k=surf_points_grad_index(i)
do j=1,f_dim
field(k,:)=poten_grad(:,j)
k=k+1
end do
end if
deallocate(poten_grad,stat=alloc_stat)
if (alloc_stat/=0) call error_handler &
("SS_CACLULATE : deallocation failed poten_grad")
enddo i_nsp
deallocate( grad_poten,STAT=alloc_stat )
if (alloc_stat.ne.0) call error_handler &
("SS_CALCULATE: deallocation grad_poten failed")
deallocate (gamma_help,STAT=alloc_stat)
if(alloc_stat.ne.0) call error_handler &
("SS_CALCULATE : deallocation gamma_help(2) failed ")
endif
#endif
! re-map them to the int_data_2cob3c_stuff
if (integralpar_2cob_ol) then
prim_int_2cob_ol(:,:,m1,m2) = unpack(overlap,cutoff,zero)
endif
if (integralpar_2cob_kin) then
prim_int_2cob_kin(:,:,m1,m2)= unpack(kinetic,cutoff,zero)
deallocate(kinetic,STAT=alloc_stat)
if (alloc_stat.ne.0) call error_handler &
("SS_CACLULATE : deallocation kinetic failed")
endif
if (integralpar_2cob_nuc) then
prim_int_2cob_nuc(:,:,m1,m2)= unpack(nuclear,cutoff,zero)
! 1-true nuclear, 2-pseudo,3-PC,4-EWPC
deallocate(nuclear,STAT=alloc_stat)
ASSERT(alloc_stat.eq.0)
if (pseudopot_present) then
if(integralpar_relativistic) then
with_timps = n_timps+pointcharge_N .gt. 0
if( with_timps ) then
prim_int_2cob_nuc_pseudo(:,:,m1,m2)= & !!! prim_int_2cob_nuc_pseudo(:,:,m1,m2)+ &
unpack(nuc_pseudo,cutoff,zero)+ &
unpack(nuclear_pc_timps,cutoff,zero)
else
prim_int_2cob_nuc_pseudo(:,:,m1,m2)= &
unpack(nuc_pseudo,cutoff,zero)
endif ! pointcharge_N+n_timps.ne.0
endif ! integralpar_relativistic
deallocate(nuc_pseudo,STAT=alloc_stat)
if (alloc_stat.ne.0) call error_handler &
("SS_CACLULATE : deallocation nuc_pseudo failed")
end if
!!! call print_nuclear()
endif
if (integralpar_2cob_potential.and.old_potential) then
do i=1,N_points
intermed_3c(:)=potential(i,:)
prim_int_2cob_poten(:,:,i,m1,m2)= unpack(intermed_3c(:),cutoff,zero)
enddo
!!$print*,na,nb,sum(prim_int_2cob_poten(1,1,:,1,1)),m1,m2
deallocate(potential,STAT=alloc_stat)
if (alloc_stat.ne.0) call error_handler &
("SS_CACLULATE : deallocation potential failed")
deallocate(intermed_3c,STAT=alloc_stat)
if (alloc_stat.ne.0) call error_handler &
("SS_CACLULATE : deallocation intermed_3c failed")
endif
#if 0
if (integralpar_2cob_field .and. old_elfield) then !!!!!!!!!!!!!!!!1
if(calc_normal) then
do i=1,N_surface_points
intermed_3c(:)=field(i,:)
prim_int_2cob_field(:,:,i,m1,m2)= unpack(intermed_3c(:),cutoff,zero)
enddo
else
do i=1,totsym_field_length
intermed_3c(:)=field(i,:)
prim_int_2cob_field(:,:,i,m1,m2)= unpack(intermed_3c(:),cutoff,zero)
enddo
end if
deallocate(field,STAT=alloc_stat)
if (alloc_stat.ne.0) call error_handler &
("SS_CACLULATE : deallocation field failed")
deallocate(intermed_3c,STAT=alloc_stat)
if (alloc_stat.ne.0) call error_handler &
("SS_CACLULATE : deallocation intermed_3c for field failed")
endif
#endif
if (integralpar_relativistic) then
with_timps = n_timps+pointcharge_N .gt. 0
if( with_timps .and.pseudopot_present) then
deallocate(nuclear_pc_timps,STAT=alloc_stat)
if (alloc_stat.ne.0) call error_handler &
("SS_CACLULATE : deallocation nuclear_pc_timps failed")
endif
endif
! ----------------------------------------------------
call integral_interrupt_2cob3c()
! now calculation of the 3-center integrals-----------
three_center_integrals: if (integralpar_3c_xc .or. integralpar_3c_co) then
allocate (fact3(num),STAT=alloc_stat)
if (alloc_stat.ne.0) call error_handler &
("SS_CALCULATE: allocation of fact3 failed")
unique_atom_loop: do i_ua = 1,n_unique_atoms ! loop over third center
lmax_ch= unique_atoms(i_ua)%lmax_ch ! maximum l for chargefit
lmax_xc= unique_atoms(i_ua)%lmax_xc ! maximum l for xcfit
! determine the maximal angular momentum
if (integralpar_3c_co .and. .not. integralpar_3c_xc) then
lmax_abs=lmax_ch
elseif (.not. integralpar_3c_co .and. integralpar_3c_xc) then
lmax_abs=lmax_xc
else
lmax_abs=max(lmax_ch,lmax_xc)
endif
z= unique_atoms(i_ua)%z ! charge
! --- further allocation ----------------------------------
! num : number of pairs(a,b) which are inside the cutoff
! for s-and r2-type there is only 1 indep. fct
max_order=max((lmax_abs+1),2)
allocate(gamma_help(num,max_order),STAT=alloc_stat)
if(alloc_stat.ne.0) call error_handler &
("SS_CALCULATE : allocation gamma_help (2) ")
if (integralpar_3c_co_resp) then
#ifdef WITH_RESPONSE
n_ir = symmetry_data_n_irreps()
allocate (coul_int(n_ir),STAT=alloc_stat)
if(alloc_stat.ne.0) call error_handler &
("SS_CALCULATE : allocation coul_int (2) failed")
i_ir_alloc_: DO i_ir=1,n_ir
n_pa = symmetry_data_n_partners(i_ir)
ncexps = unique_atoms(i_ua)%r2_ch%n_exponents
n_independent_fcts = &
unique_atoms(i_ua)%symadapt_partner(i_ir,0)%n_independent_fcts
allocate(coul_int(i_ir)%l(-1:lmax_ch),STAT=alloc_stat)
if(alloc_stat.ne.0) call error_handler &
("SS_CALCULATE : allocation coul_int (3) failed")
allocate(coul_int(i_ir)%l(-1)%m(num,ncexps,n_independent_fcts,&
n_m1,n_m2,n_pa),STAT=alloc_stat)
if(alloc_stat.ne.0) call error_handler &
("SS_CALCULATE : allocation coul_int (3) failed")
ncexps = unique_atoms(i_ua)%l_ch(0)%n_exponents
allocate(coul_int(i_ir)%l(0)%m(num,ncexps,n_independent_fcts,&
n_m1,n_m2,n_pa),STAT=alloc_stat)
if(alloc_stat.ne.0) call error_handler &
("SS_CALCULATE : allocation coul_int (4) failed")
do i_l=1,lmax_ch
ncexps = unique_atoms(i_ua)%l_ch(i_l)%n_exponents
n_independent_fcts = &
unique_atoms(i_ua)%symadapt_partner(i_ir,i_l)%n_independent_fcts
allocate(coul_int(i_ir)%l(i_l)%m(num,ncexps,n_independent_fcts,&
n_m1,n_m2,n_pa),STAT=alloc_stat)
if(alloc_stat.ne.0) call error_handler &
("SS_CALCULATE : allocation coul_int (4) failed")
end do
do i_l=-1,lmax_ch
coul_int(i_ir)%l(i_l)%m=zero
enddo
end do i_ir_alloc_
#else
ABORT('recompile w/ -DWITH_RESPONSE')
#endif
elseif(integralpar_3c_co) then
i_ir = get_totalsymmetric_irrep()
n_pa = 1
allocate (coul_int(i_ir),STAT=alloc_stat)
if(alloc_stat.ne.0) call error_handler &
("SS_CALCULATE : allocation coul_int (2) failed")
allocate(coul_int(i_ir)%l(-1:lmax_ch),STAT=alloc_stat)
if(alloc_stat.ne.0) call error_handler &
("SS_CALCULATE : allocation coul_int (3) failed")
ncexps = unique_atoms(i_ua)%r2_ch%n_exponents
allocate(coul_int(i_ir)%l(-1)%m(num,ncexps,1,n_m1,n_m2,n_pa),STAT=alloc_stat)
if(alloc_stat.ne.0) call error_handler &
("SS_CALCULATE : allocation coul_int (3) failed")
ncexps = unique_atoms(i_ua)%l_ch(0)%n_exponents
allocate(coul_int(i_ir)%l(0)%m(num,ncexps,1,n_m1,n_m2,n_pa),STAT=alloc_stat)
if(alloc_stat.ne.0) call error_handler &
("SS_CALCULATE : allocation coul_int (4) failed")
do i_l=-1,0
coul_int(i_ir)%l(i_l)%m=zero
enddo
do i_l=1,lmax_ch
ncexps = unique_atoms(i_ua)%l_ch(i_l)%n_exponents
n_independent_fcts = &
unique_atoms(i_ua)%symadapt_partner(i_ir,i_l)%n_independent_fcts
allocate(coul_int(i_ir)%l(i_l)%m(num,ncexps,n_independent_fcts,&
n_m1,n_m2,n_pa),STAT=alloc_stat)
if(alloc_stat.ne.0) call error_handler &
("SS_CALCULATE : allocation coul_int (4) failed")
coul_int(i_ir)%l(i_l)%m = zero
end do
endif
if(integralpar_3c_xc) then
allocate (xc_int%l(-1:lmax_xc),STAT=alloc_stat)
if(alloc_stat.ne.0) call error_handler &
("SS_CALCULATE : allocation xc_int (2) failed")
ncexps = unique_atoms(i_ua)%r2_xc%n_exponents
allocate(xc_int%l(-1)%m(num,ncexps,1,n_m1,n_m2),STAT=alloc_stat)
if(alloc_stat.ne.0) call error_handler &
("SS_CALCULATE : allocation xc_int (3) failed")
ncexps = unique_atoms(i_ua)%l_xc(0)%n_exponents
allocate(xc_int%l(0)%m(num,ncexps,1,n_m1,n_m2),STAT=alloc_stat)
if(alloc_stat.ne.0) call error_handler &
("SS_CALCULATE : allocation xc_int (4) failed")
do i_l=-1,0
xc_int%l(i_l)%m=zero
enddo
endif
n_equals=unique_atoms(i_ua)%n_equal_atoms
allocate(yl_arr(num,(lmax_abs+1)**2,n_equals),STAT=alloc_stat)
if(alloc_stat.ne.0) call error_handler &
("SS_CALCULATE : allocation yl_arr failed")
if( split3c )then
zexps(1) = (3.0_r8_kind/2.0_r8_kind) / unique_atoms(i_ua)%nuclear_radius**2
this6d = zero
endif
equal_atoms: do i_ea=1,n_equals
xc=unique_atoms(i_ua)%position(:,i_ea) ! coordinates
! gamma_arg2 = (gamma_arg**2 - vec_c**2)*(a+b)
gamma_arg2=((gamma_arg(:,1)-xc(1))**2+(gamma_arg(:,2)-xc(2))**2+&
(gamma_arg(:,3)-xc(3))**2)
! s-type and r2-type exchange fit integrals
if(integralpar_3c_xc) call s_r2_xc()
! do a pre-calculation of the solid harmonics --------
! calculate them for ALL equal_atoms and for l_max_abs
! it will cost more storage but will be faster
if (lmax_abs.gt.0) then
allocate(yl_arg(num,3),STAT=alloc_stat)
if(alloc_stat.ne.0) call error_handler &
("SS_CALCULATE : allocation yl_arg failed")
xc=unique_atoms(i_ua)%position(:,i_ea)
yl_arg(:,1) = gamma_arg(:,1) - xc(1)
yl_arg(:,2) = gamma_arg(:,2) - xc(2)
yl_arg(:,3) = gamma_arg(:,3) - xc(3)
yl_arr(:,:,i_ea) = solid_harmonics_calc(lmax_abs,yl_arg)
deallocate(yl_arg,STAT=alloc_stat) ! this is not needed anymore
if (alloc_stat.ne.0) call error_handler &
("SS_CALCULATE : deallocation yl_arg failed")
endif
enddo equal_atoms
independent_max = maxval(unique_atoms(i_ua)%symadapt_partner(1,:)%n_independent_fcts)
lmax_gt_zero: if (lmax_abs.gt.0) then
allocate(sym_coeff(num,n_equals,independent_max,lmax_abs),STAT=alloc_stat)
if (alloc_stat.ne.0) call error_handler &
("SS_CALCULATE : allocation sym_coeff failed")
! precalculate symmetry adaption coefficient sym_coeff
call l_fit_symmetry_adapt()
! l-type exchange fit integrals
if(integralpar_3c_xc) call l_xc()
deallocate(sym_coeff,STAT=alloc_stat)
if (alloc_stat.ne.0) call error_handler &
("SS_CALCULATE: deallocation sym_coeff failed ")
endif lmax_gt_zero
!
! - CO calculation
!
if (integralpar_3c_co_resp) then
#ifdef WITH_RESPONSE
i_ir_: DO i_ir=1,symmetry_data_n_irreps()
i_pa_: DO i_pa=1,symmetry_data_n_partners(i_ir)
ea_: do i_ea=1,n_equals
xc=unique_atoms(i_ua)%position(:,i_ea) ! coordinates
! gamma_arg2 = (gamma_arg**2 - vec_c**2)*(a+b)
gamma_arg2=((gamma_arg(:,1)-xc(1))**2+(gamma_arg(:,2)-xc(2))**2+&
(gamma_arg(:,3)-xc(3))**2)
i_l=0
n_independent_fcts = &
unique_atoms(i_ua)%symadapt_partner(i_ir,i_l)%n_independent_fcts
if (n_independent_fcts .ne. 0) then
! s-type and r2-type coulomb fit integrals
call s_coulomb( &
unique_atoms(i_ua)%l_ch(0)%exponents(:), &
coul_int(i_ir)%l(0)%m)
call r2_coulomb()
if( split3c )then
! adds this EA only:
call s_coulomb( zexps, this6d )
endif
allocate(yl_arg(num,3),STAT=alloc_stat)
if(alloc_stat.ne.0) call error_handler &
("SS_CALCULATE : allocation yl_arg failed")
xc=unique_atoms(i_ua)%position(:,i_ea)
yl_arg(:,1) = gamma_arg(:,1) - xc(1)
yl_arg(:,2) = gamma_arg(:,2) - xc(2)
yl_arg(:,3) = gamma_arg(:,3) - xc(3)
yl_arr(:,:,i_ea) = solid_harmonics_calc(lmax_abs,yl_arg)
deallocate(yl_arg,STAT=alloc_stat) ! this is not needed anymore
if (alloc_stat.ne.0) call error_handler &
("SS_CALCULATE : deallocation yl_arg failed")
end if
end do ea_
do i_l=1,lmax_ch
n_independent_fcts = &
unique_atoms(i_ua)%symadapt_partner(i_ir,i_l)%n_independent_fcts
if (n_independent_fcts .ne. 0) then
allocate(sym_coeff(num,n_equals,n_independent_fcts,i_l),&
STAT=alloc_stat)
if (alloc_stat.ne.0) call error_handler &
("SS_CALCULATE : allocation sym_coeff failed")
! precalculate symmetry adaption coefficient sym_coeff
call l_fit_symmetry_adapt_v2(i_l,i_ir)
! l-type coulomb fit integrals
call l_coulomb()
deallocate(sym_coeff,STAT=alloc_stat)
if (alloc_stat.ne.0) call error_handler &
("SS_CALCULATE: deallocation sym_coeff failed ")
end if
end do
end do i_pa_
end do i_ir_
#else
ABORT('recompile w/ -DWITH_RESPONSE')
#endif
elseif (integralpar_3c_co) then
i_ir = get_totalsymmetric_irrep()
i_pa = 1
ea2_: do i_ea=1,n_equals
xc=unique_atoms(i_ua)%position(:,i_ea) ! coordinates
! gamma_arg2 = (gamma_arg**2 - vec_c**2)*(a+b)
gamma_arg2=((gamma_arg(:,1)-xc(1))**2+(gamma_arg(:,2)-xc(2))**2+&
(gamma_arg(:,3)-xc(3))**2)
i_l=0
n_independent_fcts = &
unique_atoms(i_ua)%symadapt_partner(i_ir,i_l)%n_independent_fcts