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integral_calc_quad_2cob3c.f90
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integral_calc_quad_2cob3c.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 integral_calc_quad_2cob3c()
!---------------------------------------------------------------------
!
! Purpose: This routine is the main routine for the
! integral calculation of one quadrupel
! ( unique atom 1, l 1, unique atom 2, l 2 )
! for 2 center orbital and three center integral
! calculation. The corresponding data (including
! the quadrupel to be calculated) are stored in
! int_data_2cob3c_module.
! Contraction and symmetry-adaption are directly
! done within this subroutine.
!
! Subroutine called by: main_slave integral_main_2cob3c
!
! References: Publisher Document: Concepts of Integral Part
!
! Author: TB
! Date: 6/96
!
!===================================================================
! End of public interface of module
!===================================================================
!---------------------------------------------------------------------
! Modifications
!---------------------------------------------------------------------
!
! Modification (Please copy before editing)
! Author: MS
! Date: 3/97
! Description: Necessary changes and supplements for calculation of
! energy gradients
!
! Modification (Please copy before editing)
! Author: MS
! Date: 7/97
! Description: Changes for relativistic and relativistic gradients have
! been added
!
! Modification (Please copy before editing)
! Author: MS
! Date: 8/97
! Description: The symmetryadaption was extended and is now also
! able to treat pseudo 2D irreps
!
! Modification (Please copy before editing)
! Author: Uwe Birkenheuer
! Date: June 1998
! Description: Moving_Unique_Atom concept introduced
! Split_Gradients concept introduced
! Gradients for Model_Density_Approach introduced
!
! Modification (Please copy before editing)
! Author: MM
! Date: 8/97
! Description: Symmetryadaption of spin orbit matrix elements
!
! Modification (Please copy before editing)
! Author: AS
! Date: 11-12/99
! Description: integrals of electrostatic potential are added
!
! Modification (Please copy before editing)
! Modification
! Author: AM
! Date: first: 02.03.1999
! Description: ...
!
! Modification use DLB instead of master/slave for 2cop3c integrals
! Author: AN
! Date: 4/11
! Description: use DLB for scheduling batches of 2cop3c integrals
! remove reporting back of slaves, they get their new
! tasks via DLB
!
! Modification (Please copy before editing)
! Author: ...
! Date: ...
! Description: ...
!---------------------------------------------------------------------
!..............................................................................
! F1 = Sum(n,s) < d/dR psi_n,s | T+V_nuc+V_H - eps_n,s | psi_n,s >
! or
! Sum(n,s) < d/dR psi_n,s | T+V_nuc+V_H+V_X,s - eps_n,s | psi_n,s >
!
! F2 = < rho_tot | d/dR V_nuc >
!
! F3 = < rho_tot | d/dR V_H >
!
! F4 = Sum(s) < rho_s | d/dR V_X,s >
!
!
! Storage
! ~~~~~~~
! options_split_gradients | FALSE FALSE TRUE TRUE
! model_density ! FALSE TRUE FALSE TRUE
! -----------------------------+------------------------------------
! gradient_totalsym(1:n_grads) | F1+F2+F3 F1+F2+F3+F4 F2 F2
! gradient_ob_pulay(1:n_grads) | -- -- F1 F1
! gradient_ch_pulay(1:n_grads) | -- -- F3 F3
! gradient_mda_vxc (1:n_grads) | -- -- -- F4
!..............................................................................
!.......................... STORAGE FOR GRADIENTS .............................
! this a copy of comments from LL_CALCULATE_GRADS:
! << 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 >
!------------ Modules used ------------------------------------
! use CPU_TIME:
! define FPP_TIMERS 2
# include "def.h"
! define _NUSD_BY_CALC_3CENTER
use type_module ! type specification parameters
use datatype
use strings, only: itoa
use timer_module
use time_module
use integralpar_module, only: integralpar_gradients &
, integralpar_dervs &
, integralpar_pot_for_secderiv &
, integralpar_totalsymmetric &
, integralpar_3cob_grad &
, integralpar_3c_co &
, integralpar_3c_co_resp &
, integralpar_3c_r2_pvsp &
, integralpar_3c_r2_pvxp &
, integralpar_3c_xc &
, integralpar_3c_rcoul_pvsp &
, integralpar_3c_rcoul_pvxp &
, integralpar_send_3c &
, integralpar_i_int_part &
, integralpar_relativistic &
, integralpar_2cob_pvec &
, integralpar_2cob_potential &
, integralpar_2cob_field &
, integralpar_solv_grad &
, integralpar_Q_solv_grad &
, integralpar_2cob_pc_grad &
, integralpar_2cob_X_grad &
, integralpar_2cob_ipd_grad &
, integralpar_2cob_kin &
, integralpar_2cob_kin_grad &
, integralpar_2cob_nuc &
, integralpar_2cob_nuc_grad &
, integralpar_2cob_pvsp &
, integralpar_2cob_pvsp_grad &
, integralpar_2cob_pvxp &
, integralpar_2cob_ol &
, integralpar_2cob_ol_grad &
, integralpar_cpks_contribs &
, integralpar_cpksdervs &
, integralpar_pseudo
#ifdef WITH_EFP
use integralpar_module, only: integralpar_2cob_pc &
, integralpar_2cob_X &
, integralpar_2cob_field_efp &
, integralpar_efp_gradients
#endif
use int_data_2cob3c_module
use integral_calc_quad_module, only: &
integral_calc_quad_densmat, quad_pmat, quad_wmat &
, integral_calc_quad_close &
, IDONT_CONTRACT, IDONT_SUM_OVER_PARTNERS &
, contrsym2c, contrsym3c, contr3c &
, quad_density_mat
use output_module
use int_send_2cob3c_module, only : int_send_2cob3c_send
use int_send_2cob3c_spor_module, only : int_send_2cob3c_spor_send
use iounitadmin_module
use gradient_data_module, only: gradient_totalsym &
, gradient_data_n_gradients &
, gradient_data_n_spin_gradients &
, dervs_totalsym &
, gradient_ob_pulay &
, gradient_ch_pulay &
, gradient_mda_vxc &
, gradient_index
#ifdef WITH_EPE
use gradient_data_module, only: calc_cluster_epe_energy, cluster_epe_energy
#endif
use unique_atom_module, only: unique_atom_symequivatoms_type &
, unique_atom_partner_type &
, unique_atom_sa_int_type &
, unique_atom_symequiv &
, unique_atoms &
, N_unique_atoms &
, pseudopot_present
use symmetry_data_module
use comm_module
use msgtag_module
use options_module, only: options_split_gradients, options_n_spin, &
xcmode_model_density, xcmode_extended_mda, &
options_xcmode, options_spin_orbit
#ifdef WITH_EPE
use ewaldpc_module,only: ewpc_n
#endif
use pointcharge_module, only: totsym_grad_pc_length
use point_dqo_module, only: totsym_grad_dip_length, &
totsym_grad_quad_length,totsym_grad_oct_length, totsym_grad_rep_length
use induced_dipoles_module, only: totsym_grad_idip_length
use elec_static_field_module, only: totsym_field_length
use solv_cavity_module, only: with_pc, fixed_pc
use spin_orbit_module, only: is_on,op_FitTrafo
use error_module, only: MyID !<<< debug
use calc3c_switches!!!,only: integralpar_cpksdervs,integralpar_2dervs,integralpar_dervs
USE_MEMLOG
use efield_module, only: efield_applied
#ifdef WITH_RESPONSE
use int_send_3c_resp, only: int_send_3c_resp_save
#endif
use interfaces ! FIXME: need it here?
#ifdef WITH_DFTPU
use dft_plus_u_module, only: dft_plus_u_grad, dft_plus_u_in_use &! for DFT+U gradients
, dft_plus_u_mo_in_use
#endif
implicit none
!
! interfaces moved to
! modules/interfaces.f90
!
!------------ Declaration of local variables ------------------
type(unique_atom_symequivatoms_type), pointer :: symequivatoms
! different sym.equiv. atom pairs to be processed
integer(kind=i4_kind) :: i_symequiv
! index of not-symmetry-equivalent connection vector
real(r8_kind) :: weight
! weight of not-symmetry-equivalent connection vector
integer(kind=i4_kind) :: i_ua1, i_ua2, i_l1, i_l2
! local vars for for quadrupel%ua1, quadrupel%ua2, ...
integer(kind=i4_kind) :: i_ea1, i_ea2
! loop indices for equal atoms
logical :: split_gradients, model_density
real(r8_kind), parameter :: zero = 0.0_r8_kind
logical :: &
diagonal_ua, & ! if ( ua1 == ua2 )
diagonal_ea, & ! if ( ua1 == ua2 && ea1 = ea2 )
diagonal_sh ! if ( ua1 == ua2 && ea1 = ea2 && l1 == l2 )
logical :: do_sum_up
#ifdef WITH_EFP
logical :: do_sum_up_efp
#endif
#ifdef FPP_TIMERS
real(r8_kind), parameter :: interval=300.0
real(r8_kind) :: last_time=-2*interval
FPP_TIMER_DECL(i2c3c)
FPP_TIMER_DECL(oli)
FPP_TIMER_DECL(olg)
FPP_TIMER_DECL(shgi)
FPP_TIMER_DECL(cntr3)
FPP_TIMER_DECL(sym3c)
FPP_TIMER_DECL(sumup)
FPP_TIMER_DECL(tomo)
#endif
!--------------------------------------------------------------
!------------ Executable code ---------------------------------
FPP_TIMER_START(i2c3c)
i_ua1 = quadrupel%ua1
i_l1 = quadrupel%l1
i_ua2 = quadrupel%ua2
i_l2 = quadrupel%l2
call dtrace("start with quadrupel "//itoa(i_ua1)//" " &
//itoa(i_l1) //" " &
//itoa(i_ua2)//" " &
//itoa(i_l2) &
)
call dtrace("setup")
call setup()
split_gradients = options_split_gradients()
model_density = options_xcmode() == xcmode_model_density .or. &
options_xcmode() == xcmode_extended_mda
! decide whether or not this is a "property" run that will
! require taking traces with density matrix (see sum_up_gradient)
do_sum_up = integralpar_gradients .or. integralpar_pot_for_secderiv
#ifdef WITH_EFP
do_sum_up = do_sum_up .or. integralpar_2cob_field_efp .or. &
integralpar_2cob_pc .or. integralpar_2cob_X .or. integralpar_efp_gradients
do_sum_up_efp = integralpar_2cob_field_efp.or. &
integralpar_2cob_pc .or. integralpar_2cob_X .or. integralpar_efp_gradients
#endif
if( do_sum_up )then
! if this is a property run, then prepare the section of the
! densmat (and energy-weighted densmat) corresponding to the current
! quadrupel:
call integral_calc_quad_densmat(i_ua1, i_l1, i_ua2, i_l2, quad_pmat, quad_wmat)
endif
! allocate primitives now here, since same for all ea's
! call allocate_primitives()
! MOVED TO int_data_2cob3c_setup()
!
! FIXME: do the same with contracted
! currently cont_* are allocated in
! contract_2center() and contract_3center()
! for each ea
totalsymmetric: if (integralpar_totalsymmetric) then
! In case only total symmertic integrals are calculated,
! integrals are only necessary between selected equal atoms
symequivatoms => unique_atom_symequiv(quadrupel%ua1,quadrupel%ua2)
! loop over not symmetry equivalent pairs of equal atoms
symequiv: do i_symequiv = 1, symequivatoms%n_equiv_dist
call dtrace("processing pair of non-symmetryequivalent atoms: "//itoa(i_symequiv))
i_ea1 = 1
i_ea2 = symequivatoms%index_eq_atom2(i_symequiv)
center1 = ua1%position(:,i_ea1)
center2 = ua2%position(:,i_ea2)
! weight of a pair (number of symm-equiv distances):
weight = symequivatoms%weight(i_symequiv)
diagonal_ua = ( i_ua1 == i_ua2 )
diagonal_ea = ( diagonal_ua .and. (i_ea1 == i_ea2) )
diagonal_sh = ( diagonal_ea .and. (i_l1 == i_l2 ) )
call dtrace("index of secound equal atom: "//itoa(i_ea2) )
! allocation used to have been done inside of
! call calc_primitives_and_contract()
! it was moved outside the loop over ea-ea distances
! some ?buggy? ??_calculate_*() progs reguire re-initialization
! of primitives to zero
! FIXME: better fix the actual subs not to depend on input state
call allocate_primitives('initialize')
! calculate primitive integrals and contract them in non_relativistic
! case or else map contracted integrals to primitives
call dtrace("calc_primitives")
#ifdef no_cpks_coul_grads
if(allocated(prim_int_dens_mat))then
! it is allocated in the (first?) gradient run
! for computing (explicit?) gradients due to fit-functions
! See int_data_2cob3c_module.
! only in first gradient run of the sec-der calculations:
! Compute the section of the density matrix in (uncontracted?) basis
! that corresponds to the curent quadrupel.
call quad_density_mat(i_ua1,i_ea1,i_l1,i_ua2,i_ea2,i_l2,weight,prim_int_dens_mat)
endif
#endif
call calc_primitives(i_ua1,i_ea1,i_l1,i_ua2,i_ea2,i_l2)
! add contribution of one not symmetry equivalent pair
! of equal atom to symmetry adapted integrals
call dtrace("adding results to symmetry adapted arrays(a)")
call contract_and_symadapt(i_ua1,i_ea1,i_l1,i_ua2,i_ea2,i_l2,0) ! sum over partners totalsym
call dtrace("1 pair of non-symmetryequivalent atoms done ")
enddo symequiv
else ! now not total symmetric
eqal_atom_1: do i_ea1 = 1, ua1%N_equal_atoms
eqal_atom_2: do i_ea2 = 1, ua2%N_equal_atoms
call dtrace("processing pair of equal atoms "//itoa(i_ea1)//" and "//itoa(i_ea2))
center1 = ua1%position(:,i_ea1)
center2 = ua2%position(:,i_ea2)
! weight of a pair (all ea1-ea2 distances):
weight = 1.0_r8_kind
call allocate_primitives('initialize')
! calculate primitive integrals and contract them in non_relativistic
! case or else map contracted integrals to primitives
call dtrace("calc_primitives_and_contract")
call calc_primitives(i_ua1,i_ea1,i_l1,i_ua2,i_ea2,i_l2)
! add contribution of one pair
! of equal atom to symmetry adapted integrals
call dtrace("adding results to symmetry adapted arrays(b)")
! not a totally symmetric case:
call contract_and_symadapt(i_ua1, i_ea1, i_l1, i_ua2, i_ea2, i_l2, IDONT_SUM_OVER_PARTNERS)
#ifdef WITH_RESPONSE
if (integralpar_3c_co_resp) then
call symadapt_add_nottotalsym_co(i_l1, i_l2, i_ea1, i_ea2, contr3c(prim_int_3c_co))
end if
#endif
call dtrace("1 pair of equal atoms done")
end do eqal_atom_2
end do eqal_atom_1
endif totalsymmetric !/else
! FIXME: also in not-totalsymmetric case?:
if(.not.options_spin_orbit)then
! in the case of groups with 2D pseudo irreps we have to make
! an adittional symmetry adaption
call symadp_pseudo2D() !!! the only call
endif
call dtrace("calculation done")
if(do_sum_up) then
#ifdef WITH_EFP
if(.not. do_sum_up_efp) then
#endif
call dtrace("sum_up_gradient")
call sum_up_gradient()
#ifdef WITH_DFTPU
!*************************************************************************************
! DFT+U Gradient subroutine is called here
!*************************************************************************************
! DFT+U Gradient is calculated only when both "integralpar_3cob_grad" and
! "dft_plus_u_in_use" are "t". When only "dft_plus_u_in_use" was used, gradient
! calculations with both DFT+U and SOLVATION terminated with error.
if( integralpar_3cob_grad .and. (dft_plus_u_in_use .or. dft_plus_u_mo_in_use) )then
call dft_plus_u_grad(i_ua1, i_l1, i_ua2, i_l2, symadapt_int_2cob_ol_grad, gradient_totalsym)
end if
#endif
#ifdef WITH_EFP
else
call dtrace("sum_up_grads_on_efp")
call sum_up_grads_on_efp()
end if
#endif
! free the storage in integral_calc_quad_module
! that was allocated by integral_calc_quad_densmat(..)
! before proceeding to the next quadrupel:
call integral_calc_quad_close()
endif
if ( integralpar_send_3c .and. .not. integralpar_pot_for_secderiv) then
call start_timer(timer_int_send_2cob3c(integralpar_i_int_part))
call dtrace("int_send_2cob3c_send")
if( .not. options_spin_orbit )then
call int_send_2cob3c_send()
else
call int_send_2cob3c_spor_send()
endif
call stop_timer(timer_int_send_2cob3c(integralpar_i_int_part))
endif
! store relativistic gradients/derivatives for future transformations:
if( integralpar_relativistic .and..not. options_spin_orbit )then
call relstore(i_ua1,i_l1,i_ua2,i_l2)
endif
#ifdef WITH_RESPONSE
if ( integralpar_3c_co_resp ) then
call start_timer(timer_int_send_2cob3c(integralpar_i_int_part))
call dtrace("int_send_2cob3c_send")
call int_send_3c_resp_save(quadrupel%ua1, quadrupel%ua2, &
quadrupel%l1, quadrupel%l2, symadapt_int_3c_co_resp)
call stop_timer(timer_int_send_2cob3c(integralpar_i_int_part))
endif
#endif
call dtrace("shutdown")
call shutdown()
call dtrace("end")
FPP_TIMER_STOP(i2c3c)
#ifdef FPP_TIMERS
if( FPP_TIMER_VALUE(i2c3c) - last_time > interval )then
last_time = FPP_TIMER_VALUE(i2c3c)
print*,MyID,'TIMER: i2c3c tot =',FPP_TIMER_VALUE(i2c3c)
print*,MyID,'TIMER: old ints =',FPP_TIMER_VALUE(oli)
if( integralpar_gradients )then
print*,MyID,'TIMER: old grads=',FPP_TIMER_VALUE(olg)
endif
print*,MyID,'TIMER: shgi ints =',FPP_TIMER_VALUE(shgi)
print*,MyID,'TIMER: contr 3c =',FPP_TIMER_VALUE(cntr3)
print*,MyID,'TIMER: symadp 3c =',FPP_TIMER_VALUE(sym3c)
if( integralpar_gradients )then
print*,MyID,'TIMER: sum up =',FPP_TIMER_VALUE(sumup)
print*,MyID,'TIMER: |- to MO =',FPP_TIMER_VALUE(tomo)
endif
endif
#endif
!--------------------------------------------------------------
!------------ Private Subroutines -----------------------------
contains ! integral_calc_quad_2cob3c
subroutine dtrace(msg)
implicit none
character(len=*), intent(in) :: msg
! *** end of interface ***
if ( output_int_loops ) &
call write_to_output_units(MyID//"integral_calc_quad_2cob3c: "//msg)
end subroutine dtrace
!*************************************************************
subroutine setup
! Purpose: setup routines of various modules
!------------ Executable code ------------------------------
call stop_timer(timer_int_idle_2cob3c(integralpar_i_int_part))
call init_timer(timer_int_calc_2cob3c(integralpar_i_int_part))
call start_timer(timer_int_calc_2cob3c(integralpar_i_int_part))
call start_timer(timer_int_quadrupel_2cob3c(integralpar_i_int_part))
call int_data_2cob3c_setup()
end subroutine setup
subroutine shutdown
! Purpose: shutdown routines of various modules
!------------ Executable code ------------------------------
call int_data_2cob3c_shutdown()
call stop_timer(timer_int_calc_2cob3c(integralpar_i_int_part))
call stop_timer(timer_int_quadrupel_2cob3c(integralpar_i_int_part))
call start_timer(timer_int_idle_2cob3c(integralpar_i_int_part))
call timer_small_to_large( &
timer_int_calc_2cob3c(integralpar_i_int_part), &
timer_int_calcsum_2cob3c(integralpar_i_int_part) )
end subroutine shutdown
!**************************************************************
!**************************************************************
!
! allocate_primitives()
! deallocate_primitives()
! deallocate_contracted()
! all moved to int_data_2cob3c_module
!
!**************************************************************
!**************************************************************
! These were moved (with slight modifications) to
! integral_calc_quad_module:
!
! subroutine contrsym2c *
! subroutine contrsym3c *
! subroutine contract_2center
! subroutine uncontract_2center
! subroutine contract_3center
! function contr2c *
! function contr3c
!
! Only those marked by star are exported back to this sub.
!**************************************************************
!**************************************************************
subroutine calc_primitives(U1,E1,L1,U2,E2,L2)
! calculate primitive integrals and do contraction
use dip_prim_module, only: ll_momnt
use spin_orbit_module !<<< options only
use cpksdervs_matrices
use calc3c_switches
use interfaces
use shgi_cntrl, only: IPSEU
use shgi_cntrl, only: INUSD
implicit none
integer(i4_kind), intent(in) :: U1,E1,L1,U2,E2,L2
! uniqe atom, equiv. atom, and ang momenta for center 1 and 2
!------------ Declaration of local variables ---------------
integer(kind=i4_kind), parameter :: SS=0,LS=1,LL=2
integer(kind=i4_kind) :: ILL ! one of the above
integer(kind=i8_kind) :: IMODE
!------------ Executable code ------------------------------
ILL = LS
if( L1==0 .and. L2==0 ) ILL = SS
if( L1/=0 .and. L2/=0 ) ILL = LL
IMODE = 0
! no more supported:
!ifdef WITH_OLD_PSEUDO
! WARN('WITH_OLD_PSEUDO')
! if( pseudopot_present ) IMODE = IOR(IMODE,IPSEU)
! ! otherwise it will be computed by SHGI
!endif
#ifdef _NUSD_BY_CALC_3CENTER
! tell calc_3center() explicitly to add sec der of nuc:
if( integralpar_dervs ) IMODE = IOR(IMODE,INUSD)
#endif
! calculate primitive integrals
call start_timer(timer_int_prim_2cob3c(integralpar_i_int_part))
#ifdef WITH_EFP
if (.not.integralpar_gradients .and. .not.integralpar_efp_gradients) then
#else
if (.not.integralpar_gradients) then
#endif
FPP_TIMER_START(oli)
#ifdef NEW_INTEGRALS
call start_timer(timer_new_ll_integral)
call calc_3center(U1, L1, U2, L2, IMODE=IMODE)
call stop_timer(timer_new_ll_integral)
#endif
! FIXME: is this debugging?
if(cpks_noco) then
prim_int_3c_co = 0.0_r8_kind
endif
FPP_TIMER_STOP(oli)
if (integralpar_2cob_pvec) then
call ll_momnt(&
& ua2_basis%exponents, ua1_basis%exponents,& !from int_data_2cob_
& L2,L1,& !...
& center2, center1, & !...
& prim_2cv_ints(int_prim_pvec)%prim &
& )
endif
else ! ========= GRADIENT PART ==========
FPP_TIMER_START(olg)
select case(ILL)
case (SS)
call dtrace("calc_primitives: calling ss_calculate_grads")
#ifndef NEW_INTEGRALS
call start_timer(timer_ss_integral)
call ss_calculate_grads(i_ea1,i_ea2,IMODE)
call stop_timer(timer_ss_integral)
#else
call start_timer(timer_new_ss_integral)
FPP_TIMER_START(t_calc_3center)
#if 1 /* commented to see memory use */
call calc_3center(U1,L1,U2,L2, &
equalb=i_ea2,equala=i_ea1,IMODE=IMODE)
#endif
FPP_TIMER_STOP(t_calc_3center)
call stop_timer(timer_new_ss_integral)
#endif
case(LS)
call dtrace("calc_primitives: calling ls_calculate_grads")
#ifndef NEW_INTEGRALS
call start_timer(timer_ls_integral)
call ls_calculate_grads(U1,U2,i_ea2,L1,L2,IMODE)
call stop_timer(timer_ls_integral)
#else
call start_timer(timer_new_ls_integral)
FPP_TIMER_START(t_calc_3center)
#if 1 /* commented to see memory use */
call calc_3center(U1,L1,U2,L2,equalb=i_ea2,IMODE=IMODE)
#endif
FPP_TIMER_STOP(t_calc_3center)
call stop_timer(timer_new_ls_integral)
#endif
case (LL)
call dtrace("calc_primitives: calling ll_calculate_grads")
#ifndef NEW_INTEGRALS
call start_timer(timer_ll_integral)
call ll_calculate_grads(U1,U2,i_ea2,L1,L2,IMODE)
call stop_timer(timer_ll_integral)
#else
call start_timer(timer_new_ll_integral)
FPP_TIMER_START(t_calc_3center)
#if 1 /* commented to see memory use */
call calc_3center(U1,L1,U2,L2,equalb=i_ea2,IMODE=IMODE)
#endif
FPP_TIMER_STOP(t_calc_3center)
call stop_timer(timer_new_ll_integral)
#endif
case default
call error_handler( &
"calc_quad_2cob3c: calc_primitives:&
& a wonder")
end select
FPP_TIMER_STOP(olg)
endif
DPRINT 'call calc_prim_shgi(',U1,E1,L1,U2,E2,L2,')'
FPP_TIMER_START(shgi)
if(integralpar_2cob_potential.or.integralpar_2cob_field) then
call calc_prim_pot_and_field(U1,E1,L1,U2,E2,L2)
else if (integralpar_solv_grad .or.integralpar_Q_solv_grad)then
call calc_prim_solv(U1,E1,L1,U2,E2,L2)
else
#ifdef WITH_EFP
if(.not. integralpar_2cob_pc .and. &
.not. integralpar_2cob_X .and. &
.not.integralpar_efp_gradients)then
#endif
call calc_prim_shgi(U1,E1,L1,U2,E2,L2)
#ifdef WITH_EFP
endif
#endif
if( &
#ifdef WITH_EFP
integralpar_2cob_pc .or. &
integralpar_2cob_X .or. &
#endif
integralpar_2cob_pc_grad.or. &
integralpar_2cob_X_grad .or. &
integralpar_2cob_ipd_grad) then
call dtrace("calc_primitives: calling calc_prim_shgi_X")
call calc_prim_shgi_X(U1,E1,L1,U2,E2,L2)
end if
! calculation of forces in presence of electric field
if (efield_applied() .and. integralpar_gradients) then
call calc_grad_efield(U1,E1,L1,U2,E2,L2)
endif
endif
FPP_TIMER_STOP(shgi)
call dtrace("calc_primitives: primitive integrals done")
call stop_timer(timer_int_prim_2cob3c(integralpar_i_int_part))
end subroutine calc_primitives
!**************************************************************
subroutine contract_and_symadapt(U1, E1, L1, U2, E2, L2, imode)
! calculate primitive integrals and do contraction
use fit_coeff_module, only: fit_coeff_n_ch
implicit none
integer(i4_kind), intent(in) :: U1,E1,L1,U2,E2,L2
integer(i4_kind), intent(in) :: imode
! uniqe atom, equiv. atom, and ang momenta for center 1 and 2
!------------ Declaration of local variables ---------------
integer(kind=i4_kind) :: GRAD_DIM,SPIN_GRAD_DIM
integer(kind=i4_kind) :: i_grad,k2dr
integer(kind=i4_kind) :: irel2c
integer(kind=i4_kind) :: irel3c
integer(kind=i4_kind) :: n_ff_ch ! fit_coeff_n_ch()
!------------ Executable code ------------------------------
call start_timer(timer_int_cont_2cob3c(integralpar_i_int_part))
if (options_spin_orbit) then
! contraction of 3c_co is done inside:
call symadapt_add_totalsym_spor(weight)
GOTO 999 ! finalize and exit
endif
! === NORMAL INTEGRALS ===
! default is imode, in relativistic calculations
! some 2c/3c integrals require special treatment:
irel2c = imode
if ( integralpar_relativistic ) irel2c = IOR(irel2c,IDONT_CONTRACT)
irel3c = imode
if ( is_on(op_FitTrafo) ) irel3c = IOR(irel3c,IDONT_CONTRACT)
if ( integralpar_2cob_kin ) then
call contrsym2c( &
U1,E1,L1,U2,E2,L2,weight &
,prim_int_2cob_kin &
,symadapt_int_2cob_kin &
,irel2c &
)
endif
if ( integralpar_2cob_nuc ) then
call contrsym2c( &
U1,E1,L1,U2,E2,L2,weight &
,prim_int_2cob_nuc &
,symadapt_int_2cob_nuc &
,irel2c &
)
if((pseudopot_present.and.integralpar_relativistic) .or. integralpar_pseudo) then
call contrsym2c( &
U1,E1,L1,U2,E2,L2,weight &
,prim_int_2cob_nuc_pseudo &
,symadapt_int_2cob_nuc_pseudo &
,irel2c &
)
endif
endif
if ( integralpar_2cob_pvsp ) then
call contrsym2c( &
U1,E1,L1,U2,E2,L2,weight &
,prim_int_2cob_pvsp &
,symadapt_int_2cob_pvsp &
,irel2c &
)
endif
if ( integralpar_2cob_ol ) then
call contrsym2c( &
U1,E1,L1,U2,E2,L2,weight &
,prim_int_2cob_ol &
,symadapt_int_2cob_ol &
,irel2c &
)
endif
if ( integralpar_3c_xc ) then
call contrsym3c( &
U1,E1,L1,U2,E2,L2,weight &
,prim_int_3c_xc &
,symadapt_int_3c_xc &
,irel3c &
)
endif
if ( integralpar_3c_co ) then
!
! FIXME: int TDDFT (response) calculations, the shape of
! the primitive fit integrals, prim_int_3c_co, deviates
! from normal. The middle axis has the length of a total
! number of fit functions including the non-totally symmetric
! once. As the totally symmetric irrep is usually the first
! the leading once are those used for density expansion:
!
n_ff_ch = fit_coeff_n_ch()
call contrsym3c( &
U1,E1,L1,U2,E2,L2,weight &
,prim_int_3c_co(:, :, :n_ff_ch, :, :) &
,symadapt_int_3c_co &
,irel3c &
)
endif
if ( integralpar_2cob_potential ) then
call contrsym3c( &
U1,E1,L1,U2,E2,L2,weight &
,prim_int_2cob_poten &
,symadapt_int_2cob_poten &
,imode &
)
endif
if ( integralpar_2cob_field ) then
call contrsym3c( &
U1,E1,L1,U2,E2,L2,weight &
,prim_int_2cob_field &
,symadapt_int_2cob_field &
,imode &
)
endif
! ========================
! === GRADIENTS ===
grad_dim=size(symadapt_int_2cob_ol_grad,1)
! split_gradients = options_split_gradients()
! model_density = options_xcmode() == xcmode_model_density .or. &
! options_xcmode() == xcmode_extended_mda
if (model_density) then
spin_grad_dim = grad_dim * options_n_spin()
else
spin_grad_dim = grad_dim
endif
#ifdef WITH_EPE
if ( integralpar_3cob_grad .and. ewpc_n.ne.0.and.calc_cluster_epe_energy) then
call contrsym2c( &
U1,E1,L1,U2,E2,L2,weight &
,prim_int_3cob_epe%m &
,symadapt_int_3cob_epe(1,:) &
,imode &
)
endif
#endif
do i_grad=1,GRAD_DIM
if ( integralpar_2cob_ol_grad ) then
call contrsym2c( &
U1,E1,L1,U2,E2,L2,weight &
,prim_int_2cob_ol_grad(i_grad)%m &
,symadapt_int_2cob_ol_grad(i_grad,:) &
,imode &
)
if( integralpar_relativistic ) then
call contrsym2c( &
U1,E1,L1,U2,E2,L2,weight &
,prim_int_2cob_ol_grad(i_grad)%m &
,symadapt_int_2cob_ol_rel_grad(i_grad,:) &
,irel2c &
)
endif
endif
if ( integralpar_2cob_kin_grad ) then
call contrsym2c( &
U1,E1,L1,U2,E2,L2,weight &
,prim_int_2cob_kin_grad(i_grad)%m &
,symadapt_int_2cob_kin_grad(i_grad,:) &
,irel2c &
)
endif
enddo
do i_grad=1,gradient_data_n_gradients
if ( integralpar_2cob_nuc_grad ) then
call contrsym2c( &
U1,E1,L1,U2,E2,L2,weight &
,prim_int_2cob_nuc_grad(i_grad)%m &
,symadapt_int_2cob_nuc_grad(i_grad,:) &
,irel2c &
)
if((pseudopot_present.and.integralpar_relativistic) .or. integralpar_pseudo) then
call contrsym2c( &
U1,E1,L1,U2,E2,L2,weight &
,prim_int_2cob_pseudo_grad(i_grad)%m &
,symadapt_int_2cob_pseudo_grad(i_grad,:) &
,irel2c &
)
endif
endif
if ( integralpar_2cob_pvsp_grad ) then
call contrsym2c( &
U1,E1,L1,U2,E2,L2,weight &
,prim_int_2cob_pvsp_grad(i_grad)%m &
,symadapt_int_2cob_pvsp_grad(i_grad,:) &
,irel2c &
)
endif
if ( integralpar_solv_grad .and. integralpar_cpksdervs ) then
call contrsym2c( &
U1,E1,L1,U2,E2,L2,weight &
,prim_int_3cob_solv_grad(i_grad)%m &
,symadapt_int_3cob_solv_grad(i_grad,:) &
,imode &
)
endif
if ( integralpar_3cob_grad ) then
call contrsym2c( &
U1,E1,L1,U2,E2,L2,weight &
,prim_int_3cob_grad(i_grad)%m &