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calc_3center.f90
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calc_3center.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 calc_3center(na,la,nb,lb,equalb,equala,IMODE)
! Purpose : the calculation of 3-center integrals (nuclear,
! coulomb) for [na,la,nb,lb] qadrupel using factorized
! expressions.
! (2-center also must be here !)
! The angular factors for nuclear and coulomb integrals are
! calculated SEPARATELY and should be joined later to use
! particular case of Ang(Ma,Mb,Mc=1) for nuclear integrals !!!
! The order could be:
! ==================
! - all Ang(Ma,Mb,Mc)%J
! - R_nuc%J
! - R_nuc%J * Ang(Ma,Mb,1)%J -> nuclear attraction
! - symmetrize Ang over (c,Mc)
! - R_fit%J
! - R_fit%J * Ang(Ma,Mb,t)
!===================================================================
! End of public interface of module
!===================================================================
#include "def.h"
use type_module, only: i4_kind, r8_kind, i8_kind
use calc_3center_module
use cpksdervs_matrices
use fitcontract_module
use fit_coeff_module, only: fit_coeff_n_ch
#ifdef FPP_DEBUG
use error_module, only: MyID
#endif
use shgi_cntrl, only: setif, INUSD
use gradient_data_module, only: cpks_gradient_totalsym
use unique_atom_module, only: unique_atoms
use int_data_2cob3c_module, only: quadrupel &
, prim_int_3c_co &
, center1 &
, center2
use integralpar_module, only: integralpar_gradients &
, integralpar_cpks_contribs &
, integralpar_solv_grad &
, integralpar_3c_co &
, integralpar_2cob_potential &
, integralpar_2cob_nuc &
, integralpar_dervs
use calc3c_switches, only: shift_xb &
, shift_xa
! FIXME: many of these are re-exported from other modules:
use ll_calculate_grads_module, only: ima &
, imb &
, imc &
, moving_a &
, moving_b &
, moving_c &
, unity_matrix_p &
, k_gr_0 &
, k_gr_1 &
, grad_mat_spin &
, spin_index &
, spin_polarized &
, options_spin_restricted &
, model_density &
, options_xcmode &
, xcmode_model_density &
, split_gradients &
, options_split_gradients &
, add_nuc_or_pvsp &
, add_cpks_coul &
, add_dervs
USE_MEMLOG
implicit none
integer(kind=i4_kind), optional,intent(in) :: equala
integer(kind=i4_kind), optional,intent(in) :: equalb
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 ! angular momentum of unique atom a
integer(kind=i4_kind), intent(in) :: lb ! angular momentum of unique atom b
integer(kind=i8_kind), optional,intent(in) :: IMODE ! bitmask
! *** end of interface ***
logical, save :: initialized = .false.
real(kind=r8_kind), parameter :: pi2 = pi*pi
real(kind=r8_kind), parameter :: zero = 0.0_r8_kind &
, two = 2.0_r8_kind
character(len=50) :: quad
! declared in calc_3center_module:
! type(arrmat5), allocatable :: coul_int(:) ! (-1:lmax_ch)
integer (i4_kind) :: i_grad
integer (i4_kind) :: k2dr
integer (i4_kind) :: lp
call setif( -1_i8_kind, .false. ) ! zero all bits
if( present(IMODE) )then
! overwrite defaults:
call setif( IMODE )
else
! default values:
call setif( INUSD )
endif
if(integralpar_gradients) then
MEMSET(0)
endif
! this logic is hopefully present in integralpar_setup():
! integralpar_dervs=integralpar_gradients &
! .and.integralpar_2dervs.and..not.integralpar_cpks_contribs
#ifdef no_cpks_coul_grads
if(integralpar_cpks_contribs) cpks_gradient_totalsym=0.0_r8_kind ! no charge overlap contribs
#endif
! reset allocation flags on each entry:
alloc_stat(:)=0
! tabulate factorials, once:
if( .not.initialized )then
call calc_3c_init()
initialized = .true.
endif
if(l_print) then
print*,integralpar_gradients,integralpar_solv_grad
print*,integralpar_2cob_nuc,integralpar_3c_co,integralpar_2cob_potential
write(quad,"(4i3)") quadrupel%ua1, quadrupel%l1, &
quadrupel%ua2, quadrupel%l2
call write_to_output_units("calc_3center : quadrupel "//trim(quad))
endif
! write(quad,"(4i3)") quadrupel%ua1, quadrupel%l1, &
! quadrupel%ua2, quadrupel%l2
! call write_to_output_units("calc_3center : quadrupel "//trim(quad))
! if(integralpar_gradients) then
! if(print_quad) print*, 'quad 3c',quadrupel%ua1,quadrupel%l1, quadrupel%ua2, quadrupel%l2
! endif
! print*, 'quad 3c',quadrupel%ua1,quadrupel%l1, quadrupel%ua2, quadrupel%l2, &
! 'integralpar_cpksdervs', integralpar_cpksdervs,'integralpar_dervs',integralpar_dervs
!
xa = center1
if(integralpar_gradients.and.shift_xa) then
xa(1)=xa(1)+0.001_r8_kind
print*,'XA COORDINATE 0.001 SHIFTED'
endif
xb = center2
if(integralpar_gradients.and.shift_xb) then
xb(1)=xb(1)+0.001_r8_kind
print*,'XB COORDINATE 0.001 SHIFTED'
endif
xd = xa-xb
arg=sum(xd**2)
aexps => unique_atoms(na)%l_ob(la)%exponents(:)
naexps = unique_atoms(na)%l_ob(la)%n_exponents
bexps => unique_atoms(nb)%l_ob(lb)%exponents(:)
nbexps = unique_atoms(nb)%l_ob(lb)%n_exponents
if(integralpar_gradients) then
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()
endif
allocate( fact0_arr(nbexps,naexps), fact1_arr(nbexps,naexps), &
fact2_arr(nbexps,naexps), cutoff(nbexps,naexps), &
stat=alloc_stat(2))
MEMLOG(+size(fact0_arr)*4)
ASSERT(alloc_stat(2).eq.0)
alloc_stat(2)=1 ! fact0_arr fact1_arr fact2_arr
alloc_stat(3)=1 ! cutoff
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.
elsewhere
cutoff=.true.
end where
num=count(cutoff)
!-----------------------------------------------
! if (integralpar_3cob_grad) then ! this is to zero all contyribs exept coul
! do i_grad=1,gradient_data_n_spin_gradients
! prim_int_3cob_grad(i_grad)%m = 0.0_r8_kind
! enddo
! endif
!----------------------------------------------------
z_num: if(num==0) then ! all integrals are equal zero
! FIXME: Avoid special branches for num=0!
! Instead fix the main branch to handle that case
! properly!
! WARN('integrals screened')
! Assume these have been initialized to zero by allocate_primitives('initialize'):
! prim_int_2cob_poten, prim_int_3cob_solv_grad, prim_int_3cob_solv_grad_pc
if(integralpar_3c_co) then
! FIXME: only importing for setting for zero
prim_int_3c_co=0.0_r8_kind
end if
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
do k2dr=1,gradient_data_n_gradients
prim_int_coul_dervs(i_grad,k2dr)%m = 0.0_r8_kind
enddo
endif
enddo
spli: if(split_gradients) then
mda_init: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 mda_init
#ifndef no_cpks_coul_grads
elseif(integralpar_cpksdervs) then
do i_grad=1,gradient_data_n_gradients
prim_int_cpks_coul_grad(i_grad)%m = 0.0_r8_kind
end do
#endif
endif spli
endif
MEMLOG(-size(fact0_arr)*4)
deallocate(fact0_arr, fact1_arr, fact2_arr, cutoff,stat=alloc_stat(2))
ASSERT(alloc_stat(2).eq.0)
alloc_stat(3)=0 !cutoff
!
! === RETURN POINT HERE ! ===
!
return
end if z_num
if(integralpar_gradients) then
allocate(grad_mat(nbexps,naexps,2*lb+1,2*la+1,6),stat=alloc_stat(46))
ASSERT(alloc_stat(46).eq.0)
alloc_stat(46)=1
MEMLOG(size(grad_mat))
grad_mat=0.0_r8_kind
if(integralpar_dervs.or.ewpcdervs) then
allocate(dervs_mat(nbexps,naexps,2*lb+1,2*la+1,6,6),stat=alloc_stat(72))
MEMLOG(+size(dervs_mat))
ASSERT(alloc_stat(72).eq.0)
alloc_stat(72)=1
dervs_mat=0.0_r8_kind
endif
if(integralpar_cpksdervs.and.integralpar_3cob_grad) then
#ifdef no_cpks_coul_grads
allocate( cpks_grad_mat(fit_coeff_n_ch(),6), &
#else
allocate( cpks_grad_mat(nbexps,naexps,fit_coeff_n_ch(),2*lb+1,2*la+1,6), &
#endif
stat=cpksalloc(20))
ASSERT(cpksalloc(20).eq.0)
MEMLOG(+size(cpks_grad_mat))
cpks_grad_mat=0.0_r8_kind
endif
endif
if (integralpar_3cob_grad) then
if (model_density .and. spin_polarized) then
allocate( grad_mat_spin(nbexps,naexps,2*lb+1,2*la+1,6), stat=alloc_stat(64))
MEMLOG(size(grad_mat_spin))
ASSERT(alloc_stat(64).eq.0)
alloc_stat(64)=1
grad_mat_spin=0.0_r8_kind
endif
endif
if (integralpar_2cob_nuc.or.integralpar_3cob_grad) then
allocate(nuc(num,2*la+1,2*lb+1), stat=alloc_stat(6))
MEMLOG(size(nuc))
ASSERT(alloc_stat(6).eq.0)
alloc_stat(6)=1
nuc=0.0_r8_kind
end if
allocate (fact0(num),fact1(num),fact2(num), gamma_arg(num,3), &
aexp_arr(num),bexp_arr(num), stat=alloc_stat(4))
MEMLOG(+size(fact0)*8)
ASSERT(alloc_stat(4).eq.0)
alloc_stat(4)=1 ! fact0 fact1 fact2 gamma_arg
alloc_stat(5)=1 ! aexp_arr bexp_arr
fact0=pack(fact0_arr,cutoff) ! => a + b
fact1=pack(fact1_arr,cutoff) ! => a * b
fact2=pack(fact2_arr,cutoff) ! => a*b/(a+b)
aexp_arr=pack(spread(aexps,1,nbexps),cutoff) ! => a
bexp_arr=pack(spread(bexps,2,naexps),cutoff) ! => b
MEMLOG(-size(fact0_arr)*3)
deallocate(fact0_arr,fact1_arr,fact2_arr,stat=alloc_stat(2))
ASSERT(alloc_stat(2).eq.0)
if(integralpar_gradients) then
allocate(two_aexp_arr(num),two_bexp_arr(num), &
two_fact2_vec(num,3),stat=alloc_stat(61))
MEMLOG(+size(two_aexp_arr)*5)
ASSERT(alloc_stat(61).eq.0)
alloc_stat(61)=1
two_aexp_arr=two*aexp_arr
two_bexp_arr=two*bexp_arr
two_fact2_vec(:,:)=spread(fact2(:),2,3)* &
spread(two*(xa(:)-xb(:)),1,num)
endif
! gamma_arg = (a*vec_a + b*vec_b)/(a + b)
! d/da gamma_arg = a / (a + b) : aexp_arr/fact0
do ix=1,3
gamma_arg(:,ix)=(pack(spread(aexps*xa(ix),1,nbexps) + &
spread(bexps*xb(ix),2,naexps),cutoff))/fact0
end do
lmax_ch=0
do i=1,n_unique_atoms
l_max=max(unique_atoms(i)%lmax_ch,lmax_ch)
lmax_ch=l_max
enddo
allocate(even_triangle(0:La,0:Lb,0:lmax_ch),stat=alloc_stat(7))
MEMLOG(+size(even_triangle))
ASSERT(alloc_stat(7).eq.0)
do j1=0,la
do j2=0,lb
do j3=0,lmax_ch
even_triangle(j1,j2,j3)=f_even_triangle(j1,j2,j3)
enddo
enddo
enddo
l_max=max(1,la,lb,lmax_ch)
allocate(afac_sig(-la:la,-lb:lb,-lmax_ch:lmax_ch),stat=alloc_stat(7))
MEMLOG(+size(afac_sig))
ASSERT(alloc_stat(7).eq.0)
alloc_stat(7)=1 ! even_triangle afac_sig
do ma=-la,la
do mb=-lb,lb
do mc=-lmax_ch,lmax_ch
afac_sig(ma,mb,mc)=1.0_r8_kind
if(ma.gt.0) afac_sig(ma,mb,mc)=afac_sig(ma,mb,mc)*(-1)**ma
if(mb.gt.0) afac_sig(ma,mb,mc)=afac_sig(ma,mb,mc)*(-1)**mb
if(mc.gt.0) afac_sig(ma,mb,mc)=afac_sig(ma,mb,mc)*(-1)**mc
enddo
enddo
enddo
call csh_lm_map(l_max,"setup") ! that has to be made only once (latter) !
allocate(csh_lm_of(0:l_max,-l_max:l_max),stat=alloc_stat(8))
MEMLOG(+size(csh_lm_of))
ASSERT(alloc_stat(8).eq.0)
alloc_stat(8)=1
call calc_csh_lm_of(l_max)
call set_triplets()
a=1; b=2; c=3
! CSH is used in PC contrib calcs as well
allocate(CSH(3,3,(L_max+1)**2), & ! CSH is used in both atomic and PC contrib calcs
rsh((L_max+1)**2), & ! temp in calculation of CSH products for one vector
A_factor(3,(l_max+1)**2,0:l_max), &
stat=alloc_stat(9)) ! actually more than needed !
MEMLOG(size(CSH)+size(rsh)+size(A_factor))
ASSERT(alloc_stat(9).eq.0)
alloc_stat(9)=1
grad_a: if(integralpar_gradients) then
allocate(CSHG(3,3,(L_max+1)**2,3), &
CSHGb(3,3,(L_max+1)**2,3), &
rshg((L_max+1)**2,3), &
A_factorGa(3,(l_max+1)**2,0:l_max,3), &
A_factorGb(3,(l_max+1)**2,0:l_max,3), &
stat=alloc_stat(35))
MEMLOG(+size(CSHG)*2+size(rshg)+size(A_factorGa)*2)
ASSERT(alloc_stat(35).eq.0)
alloc_stat(35)=1
if(integralpar_dervs.or.ewpcdervs) then
allocate(CSHGGa(3,3,(L_max+1)**2,3,3), &
CSHGGb(3,3,(L_max+1)**2,3,3), &
CSHGaGb(3,3,(L_max+1)**2,3,3), &
A_factorGGa(3,(l_max+1)**2,0:l_max,3,3), &
A_factorGGb(3,(l_max+1)**2,0:l_max,3,3), &
A_factorGaGb(3,(l_max+1)**2,0:l_max,3,3), &
rshgg((L_max+1)**2,3,3), stat=alloc_stat(65))
MEMLOG(+size(CSHGGa)*3+size(A_factorGGa)*3+size(rshgg))
ASSERT(alloc_stat(65).eq.0)
alloc_stat(65)=1
endif
endif grad_a
call calc_and_pack_3j()
allocate(bin_fac(0:La+Lb,0:La+Lb),gamma_help_fac(num), r2_jjj_fac(num), &
gamma_help_fac_g(num),ghelp_shift_fac(num), stat=alloc_stat(11))
MEMLOG(size(bin_fac)+size(gamma_help_fac)*4)
ASSERT(alloc_stat(11).eq.0)
alloc_stat(11)=1
bin_fac=0.0_r8_kind
csh_calcs: if(integralpar_2cob_nuc.or.integralpar_3c_co.or.integralpar_3cob_grad) then
CSH(1:2,1:2,:)=czero
CSH(a,b,:) = CSH_scalar(l_max,xa-xb)
if(integralpar_3cob_grad) then
CSHG (1:2,1:2,:,:)=czero ! this is (a) grad
CSHG (3,3,:,:)=czero ! this is (a) grad
CSHGb(1:2,1:2,:,:)=czero
CSHGb(3,3,:,:)=czero
CSHG (a,b,:,:) = CSHG_scalar(l_max,xa-xb)
CSHGb(a,b,:,:) = -CSHG(a,b,:,:)
A_factorGa=czero
A_factorGb=czero
if(integralpar_dervs.or.ewpcdervs) then
CSHGGa(:2,:2,:,:,:)=czero
CSHGGa(3,3,:,:,:)=czero
CSHGGb(:2,:2,:,:,:)=czero
CSHGGb(3,3,:,:,:)=czero
CSHGaGb(:2,:2,:,:,:)=czero
CSHGaGb(3,3,:,:,:)=czero
!! CSHGGa(a,b,:,:,:) = CSHGG_scalar(l_max,xa-xb,i_p=1)
!! variant for internal debug printing
! according numerical test
! both (GGa) and (GGb) solid harmonic derivatives below have wrong sign
! GaGb should be also of oposit sign
CSHGGa(a,b,:,:,:) = CSHGG_scalar(l_max,xa-xb)
! CSHGGb(a,b,:,:,:) = -CSHGGa(a,b,:,:,:) ! in two center integrals GGa and GGB should have tha same values
CSHGGb(a,b,:,:,:) = CSHGGa(a,b,:,:,:)
! CSHGaGb(a,b,:,:,:) = CSHGGa(a,b,:,:,:)
CSHGaGb(a,b,:,:,:) = -CSHGGa(a,b,:,:,:) ! in two center integrals GaGb=-GGa
!--------------------------------------------
! print*, 'aa CSH 0 1 2', sum(CSH(a,b,:)),sum(CSHG(a,b,:,1)),sum(CSHGGa(a,b,:,1,1))
! print*, 'aa CSH21 0 1 2', sum(CSH(a,b,:)),sum(CSHG(a,b,:,2)),sum(CSHGGa(a,b,:,2,1))
! print*, 'aa CSH21 0 1 2', sum(CSH(a,b,:)),sum(CSHG(a,b,:,3)),sum(CSHGGa(a,b,:,3,1))
!
! print*, 'bb CSH 0 1 2', sum(CSH(a,b,:)),sum(CSHGb(a,b,:,1)),sum(CSHGGb(a,b,:,1,1))
! print*, 'bb CSH21 0 1 2', sum(CSH(a,b,:)),sum(CSHGb(a,b,:,2)),sum(CSHGGb(a,b,:,2,1))
! print*, 'bb CSH21 0 1 2', sum(CSH(a,b,:)),sum(CSHGb(a,b,:,3)),sum(CSHGGb(a,b,:,3,1))
!
! print*, 'a ab CSH 0 1 2', sum(CSH(a,b,:)),sum(CSHG(a,b,:,1)),sum(CSHGaGb(a,b,:,1,1))
! print*, 'a ab CSH21 0 1 2', sum(CSH(a,b,:)),sum(CSHG(a,b,:,2)),sum(CSHGaGb(a,b,:,2,1))
! print*, 'a ab CSH21 0 1 2', sum(CSH(a,b,:)),sum(CSHG(a,b,:,3)),sum(CSHGaGb(a,b,:,3,1))
!----------------------------------------
endif
endif
do lm=1,(l_max+1)**2
CSH(b,a,lm) = (-1)**csh_map%l(lm)*CSH(a,b,lm)
enddo
if(integralpar_3cob_grad) then
do lm=1,(l_max+1)**2
CSHG(b,a,lm,:) = (-1)**csh_map%l(lm)*CSHG(a,b,lm,:)
CSHGb(b,a,lm,:) = (-1)**csh_map%l(lm)*CSHGb(a,b,lm,:)
enddo
if(integralpar_dervs.or.ewpcdervs) then
do lm=1,(l_max+1)**2
CSHGGa(b,a,lm,:,:)=(-1)**csh_map%l(lm)*CSHGGa(a,b,lm,:,:)
CSHGGb(b,a,lm,:,:)=(-1)**csh_map%l(lm)*CSHGGb(a,b,lm,:,:)
CSHGaGb(b,a,lm,:,:)=(-1)**csh_map%l(lm)*CSHGaGb(a,b,lm,:,:)
enddo
endif
endif
! print*,'CSHGGb ba', sum(CSHGb(b,a,:,1)),sum(CSHGGb(b,a,:,1,1))
! print*,'CSHGGb ab', sum(CSHGb(a,b,:,1)),sum(CSHGGb(a,b,:,1,1))
! do lm=1,size(CSHGb,3)
! print*,lm,CSHGb(b,a,lm,1),CSHGGb(b,a,lm,1,1)
! print*,lm,CSHGb(a,b,lm,1),CSHGGb(a,b,lm,1,1)
! enddo
endif csh_calcs
allocate(temp_overlap_nuc(num),gamma_argXC(num,3), stat=alloc_stat(12))
MEMLOG(size(temp_overlap_nuc)*4)
ASSERT(alloc_stat(12).eq.0)
alloc_stat(12)=1
temp_overlap_nuc = exp(-fact2*arg) / &
(fact0*sqrt(aexp_arr**La*df(2*La-1)*bexp_arr**Lb*df(2*Lb-1) )) &
* 2*pi * (4*fact1(:)/pi2)**0.75_r8_kind
if(integralpar_gradients) then
allocate( radang_temp_gb(num,(2*La+1),(2*Lb+1),3), &
radang_temp_ga(num,(2*La+1),(2*Lb+1),3), &
Gb(num,3),Ga(num,3),GtFvec(num,2,3), &
stat=alloc_stat(77))
MEMLOG(size(radang_temp_gb)*2+size(Ga)*4)
ASSERT(alloc_stat(77).eq.0)
alloc_stat(77)=1
if(integralpar_dervs) then
allocate(radang_temp_gga(num,(2*La+1),(2*Lb+1),3,3), &
radang_temp_ggb(num,(2*La+1),(2*Lb+1),3,3), &
radang_temp_gagb(num,(2*La+1),(2*Lb+1),3,3), &
GGt(num,(2*La+1),(2*Lb+1)), &
GtGa(num,(2*La+1),(2*Lb+1),3), &
GtGb(num,(2*La+1),(2*Lb+1),3), &
GGa(num,3,3),GGb(num,3,3),GaGb(num,3,3), &
stat=alloc_stat(76))
MEMLOG(+size(radang_temp_gga)*3+size(GGt)*7+size(GGa)*3)
ASSERT(alloc_stat(76).eq.0)
alloc_stat(76)=1
endif
endif
! print*, 'CALCULATE NUCLEAR ATRACTION AND COULOMB INTEGRALS FOR ATOMS'
nucfit_calc: if(integralpar_2cob_nuc.or.integralpar_3c_co.or.integralpar_3cob_grad) then
! NOW LOOP OVER THIRD INDEX for atoms
nc = 0
unique_atoms_fit_nuc : do i=1,n_unique_atoms
uni_c=i
ua_pointer => unique_atoms(i)
lmax_ch= ua_pointer%lmax_ch
n_equals = ua_pointer%n_equal_atoms
z= ua_pointer%z ! charge
if(ua_pointer%zc.ne.0.0_r8_kind) then
z=0.0_r8_kind
endif
nc_fit_only=nc
lcfit_calc: if(integralpar_3c_co.or.integralpar_3cob_grad) then
if(integralpar_3c_co.or.integralpar_3cob_grad) then
allocate(coul_int(-1:lmax_ch), stat=alloc_stat(13))
ASSERT(alloc_stat(13).eq.0)
alloc_stat(13)=1
endif
setup_gr: if(integralpar_3cob_grad) then
imc = unique_atoms(i)%moving_atom
moving_c = imc > 0
if (moving_c)then
grad_dim = gradient_index(imc+1) - gradient_index(imc)
allocate (rotmat_eq(grad_dim, 3, n_equals), do_rotation_eq(n_equals), &
gamma_arg_xc(num,3,n_equals), stat=alloc_stat(62))
!used in Radial_Ang_3cSA, Radial_Ang_3cS
MEMLOG(size(rotmat_eq)+size(do_rotation_eq)+size(gamma_arg_xc))
ASSERT(alloc_stat(62).eq.0)
alloc_stat(62)=1
alloc_stat(63)=1
do_rotation_eq = .false.
if(grad_dim.gt.0) rotmat_eq=unique_atom_grad_info(imc)%m
else
allocate(gamma_arg_xc(num,3,n_equals),stat=alloc_stat(63))
MEMLOG(size(gamma_arg_xc))
ASSERT(alloc_stat(63).eq.0)
alloc_stat(63)=1
grad_dim = 0
endif
call calc_3c_codervs_setup(i,la,lb)
!^ ca_dervs_mat is zero init for each unique (i)
endif setup_gr
if(integralpar_3cob_grad.and.integralpar_dervs) then
allocate(gamma_arg2_vec(num,n_equals),temp_overlap(num), &
radang_temp(num,(2*La+1),(2*Lb+1)),c_exp_arg2(num), &
radangF(num), &
gamma_help_r2(num,La+Lb+4,n_equals), &
dervs_totsymM(num,2*Lb+1,2*La+1,grad_dim,grad_dim), &
dervs_totsymM_temp(num,2*Lb+1,2*La+1,grad_dim,3), &
dervsM(num,2*Lb+1,2*La+1,6,6), &
ca_dervsM(num,2*Lb+1,2*La+1,grad_dim,6), &
stat=alloc_stat(15))
MEMLOG(size(gamma_arg2_vec)+size(temp_overlap)*3)
MEMLOG(size(radang_temp)+size(gamma_help_r2))
MEMLOG(size(dervs_totsymM)+size(dervs_totsymM_temp))
MEMLOG(size(dervsM)+size(ca_dervsM))
ASSERT(alloc_stat(15).eq.0)
alloc_stat(55)=1
elseif(integralpar_3cob_grad) then
allocate(gamma_arg2_vec(num,n_equals),temp_overlap(num), &
radang_temp(num,(2*La+1),(2*Lb+1)),c_exp_arg2(num), &
gamma_help_r2(num,La+Lb+3,n_equals), &
radangF(num), &
stat=alloc_stat(15)) ! for atoms (1)
MEMLOG(size(gamma_arg2_vec)+size(temp_overlap)*3)
MEMLOG(size(radang_temp)+size(gamma_help_r2))
ASSERT(alloc_stat(15).eq.0)
alloc_stat(55)=1 ! radangF
else
allocate(gamma_arg2_vec(num,n_equals),temp_overlap(num), &
radang_temp(num,(2*La+1),(2*Lb+1)),c_exp_arg2(num), &
gamma_help_r2(num,La+Lb+2,n_equals), &
stat=alloc_stat(15))
MEMLOG(size(gamma_arg2_vec)+size(temp_overlap)*2)
MEMLOG(size(radang_temp)+size(gamma_help_r2))
ASSERT(alloc_stat(15).eq.0)
endif
alloc_stat(15)=1 ! gamma_arg2_vec
alloc_stat(16)=1 ! temp_overlap
alloc_stat(34)=1 ! radang_temp c_exp_arg2
temp_overlap = exp(-fact2*arg) / &
(fact0*sqrt(aexp_arr**La*df(2*La-1)*bexp_arr**Lb*df(2*Lb-1) )) &
* 2*pi2*sqrt(pi) * (4*fact1/pi2)**0.75_r8_kind
lc_fit: do lc=0,lmax_ch
n_jj=n_jj_terms(la,lb,lc)
allocate(alph_pw(num,0:alph_pw_max),beta_pw(num,0:beta_pw_max) &
,fact2_pw(num,0:fact2_pw_max), &
mup_llam(0:La+Lb+Lc),i3_fac(num,0:la+lb,0:Lc+La,0:Lb+Lc), &
i3_func_fac(num), stat=alloc_stat(17))
MEMLOG(size(alph_pw)+size(beta_pw)+size(fact2_pw)+size(mup_llam)+size(i3_func_fac))
MEMLOG(size(i3_fac))
ASSERT(alloc_stat(17).eq.0)
alloc_stat(17)=1
do j1=0,alph_pw_max
alph_pw(:,j1)=(two*aexp_arr(:))**j1
enddo
do j2=0,beta_pw_max
beta_pw(:,j2)=(two*bexp_arr(:))**j2
enddo
do j3=0,fact2_pw_max
fact2_pw(:,j3)=(two*fact2(:))**j3
enddo
llam_m=llam_min(la,lb,lc)
do m_up=0,la+lb
i3_func_fac(:)=temp_overlap(:)*fact2_pw(:,m_up)
if(overlap_var_fixed.and.integralpar_gradients) &
i3_func_fac(:)=1.0_r8_kind
do i1=0,Lc+La
do i2=0,Lb+Lc
i3_fac(:,m_up,i1,i2)=i3_func_fac(:) * alph_pw(:,i1) * beta_pw(:,i2)
enddo
enddo
enddo
ncexps = ua_pointer%l_ch(lc)%n_exponents
cexps => unique_atoms(i)%l_ch(lc)%exponents(:)
if(integralpar_3cob_grad.and.integralpar_dervs) then
!the only difference from gradients +2 but not +1 N_max increment
N_max = la + lb + lc + 2 ! not used for r2_radial
allocate ( gamma_help(num,1+N_max), & ! not 3c procs
gamma_help_co(num,1+N_max,n_equals), & ! 0:lc radial
! ^
exp_arg(num,0:max(La+Lb+Lc,1)),gamma_arg2(num), &
jj_fac_SA(num,0:la+lb,llam_m:la+lb+lc,n_equals), &
!^ radial energy and up to second dervs temp, r2_radial
gamma_help_g(num,La+Lb+1,n_equals), & ! used in radial_r2 energy
gamma_help_gG(num,La+Lb+1,n_equals), & ! used in radial_r2 grads
gamma_help_gGG(num,La+Lb+1,n_equals), & ! used in radial_r2 2nd dervs
jj_facG(num,0:la+lb,llam_m:la+lb+lc,n_equals), &
!^ - ! first derivs r2_radial temp
jj_facGG(num,0:la+lb,llam_m:la+lb+lc,n_equals), &
! ^ ! 2nd dervs r2_radial temp
radial3cmat(num,n_jj,n_equals), & ! radial r2_radial
AngR3cMat(n_jj,2*la+1,2*lb+1,2*lc+1,n_equals), &
Gt(num,(2*La+1),(2*Lb+1)),& ! temp for rad_ang dervs routes
stat=alloc_stat(18))
MEMLOG(size(gamma_help)+size(gamma_help_co)+size(exp_arg)+size(gamma_arg2))
MEMLOG(size(jj_fac_SA)+size(gamma_help_g)*3+size(jj_facG)*2)
MEMLOG(size(radial3cmat)+size(AngR3cMat)+size(Gt))
elseif(integralpar_3cob_grad) then
N_max = la + lb + lc + 1
allocate ( gamma_help(num,1+N_max), & ! used to calc nuc
gamma_help_co(num,1+N_max,n_equals), &
exp_arg(num,0:max(La+Lb+Lc,1)),gamma_arg2(num), &
jj_fac_SA(num,0:la+lb,llam_m:la+lb+lc,n_equals), &
gamma_help_g(num,La+Lb+1,n_equals), & ! used in radial_r2
gamma_help_gG(num,La+Lb+1,n_equals), &
jj_facG(num,0:la+lb,llam_m:la+lb+lc,n_equals), &
radial3cmat(num,n_jj,n_equals), &
AngR3cMat(n_jj,2*la+1,2*lb+1,2*lc+1,n_equals), &
Gt(num,(2*La+1),(2*Lb+1)),& ! temp for rad_ang dervs routes
stat=alloc_stat(18))
MEMLOG(size(gamma_help)+size(gamma_help_co)+size(exp_arg)+size(gamma_arg2))
MEMLOG(size(jj_fac_SA)+size(gamma_help_g)*2+size(jj_facG))
MEMLOG(size(radial3cmat)+size(AngR3cMat)+size(Gt))
else ! i.e. no derivs and grads
N_max = la + lb + lc
allocate ( gamma_help(num,1+N_max), & ! used to calc nuc
gamma_help_co(num,1+N_max,n_equals), &
exp_arg(num,0:max(La+Lb+Lc,1)),gamma_arg2(num), &
jj_fac_SA(num,0:la+lb,llam_m:la+lb+lc,n_equals), &
!^ - radial and r2_radial energy contris temp
gamma_help_g(num,La+Lb+1,n_equals), & ! used in radial_r2
radial3cmat(num,n_jj,n_equals), &
AngR3cMat(n_jj,2*la+1,2*lb+1,2*lc+1,n_equals), &
! ^
stat=alloc_stat(18))
MEMLOG(size(gamma_help)+size(gamma_help_co)+size(exp_arg)+size(gamma_arg2))
MEMLOG(size(jj_fac_SA)+size(gamma_help_g))
MEMLOG(size(radial3cmat)+size(AngR3cMat))
endif
ASSERT(alloc_stat(18).eq.0)
alloc_stat(18)=1 ! gamma_help gamma_help_co exp_arg gamma_arg2 jj_fac_SA
alloc_stat(19)=1 ! radial3cmat
alloc_stat(20)=1 ! AngR3cMat
AngR3cMat = 0.0_r8_kind
grads_AngR: if(integralpar_3cob_grad) then
if(integralpar_dervs) then
allocate(radial3cmatG(num,n_jj,n_equals), radial3cmatGG(num,n_jj,n_equals), &
! ^ radial and r2_radial second dervs
AngR3cMatGa(n_jj,2*La+1,2*Lb+1,3,2*Lc+1,n_equals), &
AngR3cMatGb(n_jj,2*La+1,2*Lb+1,3,2*Lc+1,n_equals), &
AngR3cMatGGa(n_jj,2*La+1,2*Lb+1,3,3,2*Lc+1,n_equals), &
AngR3cMatGGb(n_jj,2*La+1,2*Lb+1,3,3,2*Lc+1,n_equals), &
AngR3cMatGaGb(n_jj,2*La+1,2*Lb+1,3,3,2*Lc+1,n_equals), &
stat=alloc_stat(50))
ASSERT(alloc_stat(50).eq.0)
MEMLOG(size(AngR3cMatGa)*2+size(AngR3cMatGGa)*3+size(radial3cmatG)*2)
alloc_stat(50)=1
AngR3cMatGGa=0.0_r8_kind
AngR3cMatGGb=0.0_r8_kind
AngR3cMatGaGb=0.0_r8_kind
else
allocate(radial3cmatG(num,n_jj,n_equals), &
! ^ ! - radial and r2_radial first dervs
AngR3cMatGa(n_jj,2*La+1,2*Lb+1,3,2*Lc+1,n_equals), &
AngR3cMatGb(n_jj,2*La+1,2*Lb+1,3,2*Lc+1,n_equals), &
stat=alloc_stat(50))
ASSERT(alloc_stat(50).eq.0)
MEMLOG(size(AngR3cMatGa)*2+size(radial3cmatG))
endif
alloc_stat(50)=1 ! radial3cmatG radial3cmatGG
alloc_stat(49)=1 ! AngR3cMatGa AngR3cMatGb
AngR3cMatGa=0.0_r8_kind
AngR3cMatGb=0.0_r8_kind
endif grads_AngR
lccase: if(lc.gt.0) then
! complex spherical harmonics and their derivatives
! are calculated separately for lc.eq.0 and lc.gt.0 cases
lfit: if(new_3c_co) then
allocate(m_c_required(-la:la,-lb:lb,-lc:lc,n_equals), &
mc_required(2*la+1,2*lb+1,2*lc+1,n_equals),stat=alloc_stat(21))
ASSERT(alloc_stat(21).eq.0)
MEMLOG(size(m_c_required)+size(mc_required))
alloc_stat(21)=1
mc_required=.false.
m_c_required=.false.
call calc_mc_required(La,Lb,Lc)
independents: if(n_independent_fcts.ne.0) then
call calc_3c_colc_setup(la,lb)
if(l_time) call start_timer(timer_ang3c)
nc=nc_fit_only
equal_atoms_angl : do j=1,n_equals
CSH(1:2,3,:)=czero
CSH(3,1:2,:)=czero
CSH(3,3,:)=czero
A_factor = czero
xc=unique_atoms(i)%position(:,j)
nc=nc+1
gamma_argXC(:,1)=gamma_arg(:,1)-xc(1)
gamma_argXC(:,2)=gamma_arg(:,2)-xc(2)
gamma_argXC(:,3)=gamma_arg(:,3)-xc(3)
if(gamma_var_fixed.and.integralpar_gradients) gamma_argXC=1.0_r8_kind
gamma_arg2_vec(:,j)=( gamma_argXC(:,1)**2 + &
gamma_argXC(:,2)**2 + &
gamma_argXC(:,3)**2 ) * fact0
CSH(b,c,:) = CSH_scalar(l_max,xb-xc)
CSH(c,a,:) = CSH_scalar(l_max,xc-xa)
do lm=1,(l_max+1)**2
lp = csh_map % l(lm)
CSH(c,b,lm) = (-1)**lp * CSH(b,c,lm)
CSH(a,c,lm) = (-1)**lp * CSH(c,a,lm)
end do
call calculate_factor(1,b,c,a,la) ! A
call calculate_factor(2,c,a,b,lb) ! B
call calculate_factor(3,a,b,c,lc) ! C3c
allocate(AngCMat(n_jj,-la:la, -lb:lb, -lc:lc), stat=alloc_stat(22))
MEMLOG(size(AngCMat))
if(alloc_stat(22).eq.0) then
alloc_stat(22)=1
AngCMat = (0.0_r8_kind,0.0_r8_kind)
else
call error_handler("calc_3c AngCMat allocation failed")
endif
gr1: if(integralpar_3cob_grad) then
CSHG(b,c,:,:) = czero
CSHGb(b,c,:,:) = CSHG_scalar(l_max,xb-xc)
CSHGb(c,a,:,:) = czero
CSHG(c,a,:,:) = -CSHG_scalar(l_max,xc-xa)
do lm=1,(l_max+1)**2
CSHG(c,b,lm,:) = (-1)**csh_map%l(lm) * CSHG(b,c,lm,:)
CSHG(a,c,lm,:) = (-1)**csh_map%l(lm) * CSHG(c,a,lm,:)
CSHGb(c,b,lm,:) = (-1)**csh_map%l(lm) * CSHGb(b,c,lm,:)
CSHGb(a,c,lm,:) = (-1)**csh_map%l(lm) * CSHGb(c,a,lm,:)
end do
call calculate_factor_Ga(1,b,c,a,la) ! A
call calculate_factor_Ga(2,c,a,b,lb) ! B
call calculate_factor_Ga(3,a,b,c,lc) ! C
call calculate_factor_Gb(1,b,c,a,la) ! A
call calculate_factor_Gb(2,c,a,b,lb) ! B
call calculate_factor_Gb(3,a,b,c,lc) ! C
dr2els: if(integralpar_dervs) then
allocate(AngCMatGa(n_jj,-la:la,-lb:lb,-lc:lc,3), &
AngCMatGb(n_jj,-la:la,-lb:lb,-lc:lc,3), &
AngCMatGGa(n_jj,-la:la,-lb:lb,-lc:lc,3,3), &
AngCMatGGb(n_jj,-la:la,-lb:lb,-lc:lc,3,3), &
AngCMatGaGb(n_jj,-la:la,-lb:lb,-lc:lc,3,3), &
stat=alloc_stat(48))
MEMLOG(+size(AngCMatGa)*4+size(AngCMatGGa)*6)
if(alloc_stat(48).eq.0) then
alloc_stat(48)=1
AngCMatGGa = (0.0_r8_kind,0.0_r8_kind)
AngCMatGGb = (0.0_r8_kind,0.0_r8_kind)
AngCMatGaGb = (0.0_r8_kind,0.0_r8_kind)
AngCMatGa = (0.0_r8_kind,0.0_r8_kind)
AngCMatGb = (0.0_r8_kind,0.0_r8_kind)
else
call error_handler("48 1 AngCMat allocation failed")
endif
else dr2els
allocate(AngCMatGa(n_jj,-la:la,-lb:lb,-lc:lc,3), &
AngCMatGb(n_jj,-la:la,-lb:lb,-lc:lc,3), stat=alloc_stat(48))
MEMLOG(+size(AngCMatGa)*4)
if(alloc_stat(48).eq.0) then
alloc_stat(48)=1
AngCMatGa = (0.0_r8_kind,0.0_r8_kind)
AngCMatGb = (0.0_r8_kind,0.0_r8_kind)
else
call error_handler("48 2 AngCMat allocation failed")
endif
endif dr2els
lcdervs: if(integralpar_dervs) then
CSHGGa(b,c,:,:,:) = czero ! (b,c) element do not depend on a
CSHGGa(c,b,:,:,:) = czero
CSHGGb(a,c,:,:,:) = czero ! (a,c) element do not depend on b
CSHGGb(c,a,:,:,:) = czero
CSHGaGb(a,c,:,:,:) = czero ! (a,c) element do not depend on b
CSHGaGb(c,a,:,:,:) = czero
CSHGaGb(c,b,:,:,:) = czero ! (c,b) element do not depend on a
CSHGaGb(b,c,:,:,:) = czero
! CSHGGa(c,a,:,:,:) = -CSHGG_scalar(l_max,xc-xa) !for second deriv (+) as in the next line
CSHGGa(c,a,:,:,:) = CSHGG_scalar(l_max,xc-xa)
CSHGGb(c,b,:,:,:) = CSHGG_scalar(l_max,xc-xb)
do lm=1,(l_max+1)**2
CSHGGa(a,c,lm,:,:) = (-1)**csh_map%l(lm) * CSHGGa(c,a,lm,:,:)
CSHGGb(b,c,lm,:,:) = (-1)**csh_map%l(lm) * CSHGGb(c,b,lm,:,:)
! print*,'j lm CSHGGa',i,lm,CSHG(a,c,lm,1),CSHGGa(a,c,lm,1,1)
! print*,'j lm CSHGGb',i,lm,CSHGb(b,c,lm,1),CSHGGb(b,c,lm,1,1)
enddo
! print*,'i sum CSH11',i,sum(CSH(a,c,:)),sum(CSHG(a,c,:,1)),sum(CSHGGa(a,c,:,1,1))
! print*,'i sum CSH11',i,sum(CSH(b,c,:)),sum(CSHGb(b,c,:,1)),sum(CSHGGb(b,c,:,1,1))
call calculate_factor_GGa(1,b,c,a,la) ! A
call calculate_factor_GGa(2,c,a,b,lb) ! B
call calculate_factor_GGa(3,a,b,c,lc) ! C
! similar statements for GGb counterpart follow
call calculate_factor_GGb(1,b,c,a,la) ! A
call calculate_factor_GGb(2,c,a,b,lb) ! B
call calculate_factor_GGb(3,a,b,c,lc) ! C
! now GaGb and GbGa cross therms should follow
call calculate_factor_GaGb(1,b,c,a,la) ! A
call calculate_factor_GaGb(2,c,a,b,lb) ! B
call calculate_factor_GaGb(3,a,b,c,lc) ! C
endif lcdervs
endif gr1
call calc_angular_cmplx3cSA(la,lb,lc,AngCMat,n_jj) !lc>0
!-----------------------------------------------------
! if(integralpar_2dervs.and.integralpar_gradients) then
! do k=1,size(AngCMatGa(:,:,:,:,1),4)
! print*,'AngCMatGGa',k,sum(AngCMatGa(:,:,:,k,1)),sum(AngCMatGGa(:,:,:,k,1,1))
! enddo
! print*,'AngCMatGGa',sum(AngCMatGa(:,:,:,:,1)),sum(AngCMatGGa(:,:,:,:,1,1))
! endif
!---------------------------------------------------------
AngRMat=>AngR3cMat(:,:,:,:,j)
if(integralpar_3cob_grad) then
AngRMatGa=>AngR3cMatGa(:,:,:,:,:,j)
AngRMatGb=>AngR3cMatGb(:,:,:,:,:,j)
if(integralpar_dervs) then
AngRMatGGa=>AngR3cMatGGa(:,:,:,:,:,:,j)
AngRMatGGb=>AngR3cMatGGb(:,:,:,:,:,:,j)
AngRMatGaGb=>AngR3cMatGaGb(:,:,:,:,:,:,j)
endif
endif