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epe_coulomb.f90
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epe_coulomb.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.
!
subroutine calc_sym_coef_eperef(ua3,lmax_ch)
#include <def.h>
use epe_module
use type_module
use unique_atom_module
use epecom_module, only: dealloc_epe_ref
implicit none
integer(kind=i4_kind), intent(in)::ua3,lmax_ch
integer(kind=i4_kind),pointer :: eq_atom(:),magn(:)
real(kind=r8_kind),pointer :: coef(:)
integer(kind=i4_kind):: n_indep_fcts,i_l,i_ind,i_cont,lm,i,n_contributing_fcts
! Purpose: piece of the code
! calculate symmetry coefficients for the l-type 3 center
! fitintegrals
ang_momentum_symadapt: do i_l=1,lmax_ch
n_indep_fcts = &
unique_atoms_eperef(ua3)%symadapt_partner(1,i_l)%n_independent_fcts
do i_ind=1,n_indep_fcts
n_contributing_fcts = &
unique_atoms_eperef(ua3)%symadapt_partner(1,i_l)%&
symadapt(i_ind,1)%N_fcts
magn => unique_atoms_eperef(ua3)%symadapt_partner(1,i_l)%&
symadapt(i_ind,1)%m
coef => unique_atoms_eperef(ua3)%symadapt_partner(1,i_l)%&
symadapt(i_ind,1)%c
eq_atom => unique_atoms_eperef(ua3)%symadapt_partner(1,i_l)%&
symadapt(i_ind,1)%I_equal_atom
do i_cont=1,n_contributing_fcts
lm = i_l**2 + magn(i_cont)
sym_coef1(:,eq_atom(i_cont),i_ind,i_l) = &
sym_coef1(:,eq_atom(i_cont),i_ind,i_l) + &
yl_arr(:,lm,eq_atom(i_cont))*&
coef(i_cont)
do i = 1,3
sym_coef2(:,eq_atom(i_cont),i_ind,i_l,i) = &
sym_coef2(:,eq_atom(i_cont),i_ind,i_l,i) + &
yl_arr_grad(:,eq_atom(i_cont),lm,i)*coef(i_cont)
enddo
enddo ! i_cont=1,n_contributing_fcts
if(dealloc_epe_ref) then
deallocate(unique_atoms_eperef(ua3)%symadapt_partner(1,i_l)%symadapt(i_ind,1)%m&
,unique_atoms_eperef(ua3)%symadapt_partner(1,i_l)%symadapt(i_ind,1)%c&
,unique_atoms_eperef(ua3)%symadapt_partner(1,i_l)%symadapt(i_ind,1)%I_equal_atom, &
stat=epemalloc_stat(36))
ASSERT(epemalloc_stat(36).eq.0)
endif ! dealloc_epe_ref
enddo
if(dealloc_epe_ref) then
deallocate(unique_atoms_eperef(ua3)%symadapt_partner(1,i_l)%symadapt, &
stat=epemalloc_stat(35)) ! %symadapt
ASSERT(epemalloc_stat(35).eq.0)
endif
enddo ang_momentum_symadapt
end subroutine calc_sym_coef_eperef
subroutine calc_sym_coef(ua3,lmax_ch)
use epe_module
use type_module
use unique_atom_module
implicit none
integer(kind=i4_kind), intent(in)::ua3,lmax_ch
integer(kind=i4_kind),pointer :: eq_atom(:),magn(:)
real(kind=r8_kind),pointer :: coef(:)
integer(kind=i4_kind):: n_indep_fcts,i_l,i_ind,i_cont,lm,i,n_contributing_fcts
! calculates symmetry coefficients for the l-type 3 center
! fitintegrals
ang_momentum_symadapt: do i_l=1,lmax_ch
n_indep_fcts = &
unique_atoms(ua3)%symadapt_partner(1,i_l)%n_independent_fcts
do i_ind=1,n_indep_fcts
n_contributing_fcts = &
unique_atoms(ua3)%symadapt_partner(1,i_l)%&
symadapt(i_ind,1)%N_fcts
magn => unique_atoms(ua3)%symadapt_partner(1,i_l)%&
symadapt(i_ind,1)%m
coef => unique_atoms(ua3)%symadapt_partner(1,i_l)%&
symadapt(i_ind,1)%c
eq_atom => unique_atoms(ua3)%symadapt_partner(1,i_l)%&
symadapt(i_ind,1)%I_equal_atom
do i_cont=1,n_contributing_fcts
lm = i_l**2 + magn(i_cont)
sym_coef1(:,eq_atom(i_cont),i_ind,i_l) = &
sym_coef1(:,eq_atom(i_cont),i_ind,i_l) + &
yl_arr(:,lm,eq_atom(i_cont))*&
coef(i_cont)
do i = 1,3
sym_coef2(:,eq_atom(i_cont),i_ind,i_l,i) = &
sym_coef2(:,eq_atom(i_cont),i_ind,i_l,i) + &
yl_arr_grad(:,eq_atom(i_cont),lm,i)*coef(i_cont)
enddo
enddo
enddo
enddo ang_momentum_symadapt
end subroutine calc_sym_coef
subroutine epe_l_coulomb(ua3,epe_reference,grad_dim,lmax_ch)
! Purpose: claculate gradients of l-type fit integrals
use epe_module
use type_module
use gamma_module
use unique_atom_module
implicit none
integer(kind=i4_kind),intent(in):: grad_dim,ua3,lmax_ch
integer(kind=i4_kind):: n_indep_fcts,ncexps,n_equal_c,i_ind,i_ea3, &
i_grad,i_l,k,i
logical::epe_reference
real(kind=r8_kind):: xc(3)
ang_momentum: do i_l=1,lmax_ch
if(epe_reference) then
n_indep_fcts = &
unique_atoms_eperef(ua3)%symadapt_partner(1,i_l)%n_independent_fcts
ncexps = unique_atoms_eperef(ua3)%l_ch(i_l)%N_exponents
cexps => unique_atoms_eperef(ua3)%l_ch(i_l)%exponents(:)
n_equal_c=unique_atoms_eperef(ua3)%n_equal_atoms
else
n_indep_fcts = &
unique_atoms(ua3)%symadapt_partner(1,i_l)%n_independent_fcts
ncexps = unique_atoms(ua3)%l_ch(i_l)%N_exponents
cexps => unique_atoms(ua3)%l_ch(i_l)%exponents(:)
n_equal_c=unique_atoms(ua3)%n_equal_atoms
endif ! get_epe_reference
do i_ind=1,n_indep_fcts
equal_3_l: do i_ea3=1,n_equal_c
do_rotation=.false.
if(epe_reference) then
xc = unique_atoms_eperef(ua3)%position(:,i_ea3)
else
xc = unique_atoms(ua3)%position(:,i_ea3)
endif
do k = 1,ncexps
gamma_arg2 = cexps(k)* &
( (gamma_arg(:,1) - xc(1))**2 + &
(gamma_arg(:,2) - xc(2))**2 + &
(gamma_arg(:,3) - xc(3))**2)
gamma_help(:,1:lmax_ch+2) = gamma(lmax_ch+2,gamma_arg2)
help_vec1=two*pi/cexps(k)*(two*cexps(k))**i_l
help_vec2=gamma_help(:,i_l+1)
help_vec3=two*cexps(k)* &
gamma_help(:,i_l+2)*sym_coef1(:,i_ea3,i_ind,i_l)
do i = 1,3
help_vec4=help_vec3*(gamma_arg(:,i)-xc(i))
help_vec7=help_vec2*sym_coef2(:,i_ea3,i_ind,i_l,i)
help_arr(:,i) = help_vec1* ( -help_vec7 + help_vec4)
enddo
coul_int_c(0)%l(i_l)%m(:,k,i_ind,1,1)=&
coul_int_c(0)%l(i_l)%m(:,k,i_ind,1,1) &
+help_vec1*sym_coef1(:,i_ea3,i_ind,i_l)*gamma_help(:,i_l+1)
if(do_rotation) then
! make gradient totalsymmetric before adding
do i_grad=1,grad_dim ! only if moving_c
coul_int_c(i_grad)%l(i_l)%m(:,k,i_ind,1,1)=&
coul_int_c(i_grad)%l(i_l)%m(:,k,i_ind,1,1)+&
rotmat(i_grad,1)*help_arr(:,1)+&
rotmat(i_grad,2)*help_arr(:,2)+&
rotmat(i_grad,3)*help_arr(:,3)
enddo
else
coul_int_c(1)%l(i_l)%m(:,k,i_ind,1,1)=&
coul_int_c(1)%l(i_l)%m(:,k,i_ind,1,1)+&
help_arr(:,1)
coul_int_c(2)%l(i_l)%m(:,k,i_ind,1,1)=&
coul_int_c(2)%l(i_l)%m(:,k,i_ind,1,1)+&
help_arr(:,2)
coul_int_c(3)%l(i_l)%m(:,k,i_ind,1,1)=&
coul_int_c(3)%l(i_l)%m(:,k,i_ind,1,1)+&
help_arr(:,3)
end if
enddo! loop over k
enddo equal_3_l
enddo
enddo ang_momentum
end subroutine epe_l_coulomb
subroutine epe_s_coulomb(ncexps,grad_dim)
use epe_module
use type_module
use gamma_module
implicit none
! Purpose: calculate gradients of s type coulomb fitintegrals
! loop over exponents of third center ---** s-type Fitfct. **---
real(kind=r8_kind):: xc(3)
integer(kind=i4_kind),intent(in):: ncexps,grad_dim
integer(kind=i4_kind):: k,i,i_grad
! real(kind=r8_kind), dimension(num) :: help_vec1
do k=1,ncexps
gamma_arg2 = cexps(k)* &
((gamma_arg(:,1) - xc(1))**2 + &
(gamma_arg(:,2) - xc(2))**2 + &
(gamma_arg(:,3) - xc(3))**2)
gamma_help(:,1:2) = gamma(2,gamma_arg2)
help_vec1=four*pi*gamma_help(:,2)
coul_int_c(0)%l(0)%m(:,k,1,1,1)=coul_int_c(0)%l(0)%m(:,k,1,1,1)&
+two*pi/cexps(k)*gamma_help(:,1)
do i = 1,3
help_arr(:,i) = help_vec1*(gamma_arg(:,i)-xc(i))
enddo
if(do_rotation) then
! make gradient totalsymmetric before adding
do i_grad=1,grad_dim ! only if moving_c
coul_int_c(i_grad)%l(0)%m(:,k,1,1,1)=&
coul_int_c(i_grad)%l(0)%m(:,k,1,1,1)+&
rotmat(i_grad,1)*help_arr(:,1)+&
rotmat(i_grad,2)*help_arr(:,2)+&
rotmat(i_grad,3)*help_arr(:,3)
enddo
else
coul_int_c(1)%l(0)%m(:,k,1,1,1)=&
coul_int_c(1)%l(0)%m(:,k,1,1,1)+help_arr(:,1)
coul_int_c(2)%l(0)%m(:,k,1,1,1)=&
coul_int_c(2)%l(0)%m(:,k,1,1,1)+help_arr(:,2)
coul_int_c(3)%l(0)%m(:,k,1,1,1)=&
coul_int_c(3)%l(0)%m(:,k,1,1,1)+help_arr(:,3)
endif
enddo! s-exponents of third center
end subroutine epe_s_coulomb
subroutine epe_r2_coulomb(ncexps,grad_dim) ! 1
use epe_module
use type_module
use gamma_module
! use unique_atom_module
implicit none
real(kind=r8_kind):: xc(3)
integer(kind=i4_kind), intent(in):: ncexps,grad_dim
integer(kind=i4_kind):: k,i,i_grad
! Purpose: calculate gradients of r2 coulomb integrals
!---** r2-type Fitfct. **---
do k=1,ncexps
gamma_arg2 = cexps(k)* &
( (gamma_arg(:,1) - xc(1))**2 + &
(gamma_arg(:,2) - xc(2))**2 + &
(gamma_arg(:,3) - xc(3))**2)
gamma_help(:,1:3) = gamma(3,gamma_arg2)
help_vec1=two*pi/(cexps(k)**2)
coul_int_c(0)%l(-1)%m(:,k,1,1,1)=coul_int_c(0)%l(-1)%m(:,k,1,1,1)&
+help_vec1*( gamma_help(:,1)+gamma_arg2*gamma_help(:,2) )
help_vec3= two*((-gamma_arg2*gamma_help(:,3))*cexps(k))
help_vec4=(gamma_help(:,1)+gamma_arg2*gamma_help(:,2))
help_vec1=help_vec1*help_vec3
do i = 1,3
help_arr(:,i) = -help_vec1*(gamma_arg(:,i)-xc(i))
enddo
if(do_rotation) then
! make gradient totalsymmetric before adding
do i_grad=1,grad_dim ! only if moving_c
coul_int_c(i_grad)%l(-1)%m(:,k,1,1,1)=&
coul_int_c(i_grad)%l(-1)%m(:,k,1,1,1)+&
rotmat(i_grad,1)*help_arr(:,1)+&
rotmat(i_grad,2)*help_arr(:,2)+&
rotmat(i_grad,3)*help_arr(:,3)
enddo
else
coul_int_c(1)%l(-1)%m(:,k,1,1,1)=&
coul_int_c(1)%l(-1)%m(:,k,1,1,1)+&
help_arr(:,1)
coul_int_c(2)%l(-1)%m(:,k,1,1,1)=&
coul_int_c(2)%l(-1)%m(:,k,1,1,1)+&
help_arr(:,2)
coul_int_c(3)%l(-1)%m(:,k,1,1,1)=&
coul_int_c(3)%l(-1)%m(:,k,1,1,1)+&
help_arr(:,3)
end if
enddo! r2-exponents, third center
end subroutine epe_r2_coulomb