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Merge pull request #346 from QuantumPackage/dev-stable

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Dev stable
This commit is contained in:
Anthony Scemama 2024-09-09 12:51:00 +02:00 committed by GitHub
commit 151b1c5e68
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GPG Key ID: B5690EEEBB952194
323 changed files with 17904 additions and 13672 deletions
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23
bin/zcat
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@ -1,23 +0,0 @@
#!/bin/bash
# On Darwin: try gzcat if available, otherwise use Python
if [[ $(uname -s) = Darwin ]] ; then
which gzcat &> /dev/null
if [[ $? -eq 0 ]] ; then
exec gzcat $@
else
exec python3 << EOF
import sys
import gzip
with gzip.open("$1", "rt") as f:
print(f.read())
EOF
fi
else
SCRIPTPATH="$( cd -- "$(dirname "$0")" >/dev/null 2>&1 ; pwd -P )"
command=$(which -a zcat | grep -v "$SCRIPTPATH/" | head -1)
exec $command $@
fi

63
config/gfortran_debug_mkl.cfg Normal file
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@ -0,0 +1,63 @@
# Common flags
##############
#
# -ffree-line-length-none : Needed for IRPF90 which produces long lines
# -lblas -llapack : Link with libblas and liblapack libraries provided by the system
# -I . : Include the curent directory (Mandatory)
#
# --ninja : Allow the utilisation of ninja. (Mandatory)
# --align=32 : Align all provided arrays on a 32-byte boundary
#
#
[COMMON]
FC : gfortran -g -ffree-line-length-none -I . -fPIC -std=legacy
LAPACK_LIB : -I${MKLROOT}/include -L${MKLROOT}/lib/intel64 -Wl,--no-as-needed -lmkl_gf_lp64 -lmkl_core -lpthread -lm -ldl -lmkl_gnu_thread -lgomp -fopenmp
IRPF90 : irpf90
IRPF90_FLAGS : --ninja --align=32 --assert -DSET_NESTED
# Global options
################
#
# 1 : Activate
# 0 : Deactivate
#
[OPTION]
MODE : DEBUG ; [ OPT | PROFILE | DEBUG ] : Chooses the section below
CACHE : 0 ; Enable cache_compile.py
OPENMP : 1 ; Append OpenMP flags
# Optimization flags
####################
#
# -Ofast : Disregard strict standards compliance. Enables all -O3 optimizations.
# It also enables optimizations that are not valid
# for all standard-compliant programs. It turns on
# -ffast-math and the Fortran-specific
# -fno-protect-parens and -fstack-arrays.
[OPT]
FCFLAGS : -Ofast
# Profiling flags
#################
#
[PROFILE]
FC : -p -g
FCFLAGS : -Ofast
# Debugging flags
#################
#
# -fcheck=all : Checks uninitialized variables, array subscripts, etc...
# -g : Extra debugging information
#
[DEBUG]
#FCFLAGS : -g -msse4.2 -fcheck=all -Waliasing -Wampersand -Wconversion -Wsurprising -Wintrinsics-std -Wno-tabs -Wintrinsic-shadow -Wline-truncation -Wreal-q-constant -Wuninitialized -fbacktrace -ffpe-trap=zero,overflow,underflow -finit-real=nan
FCFLAGS : -g -mavx -fcheck=all -Waliasing -Wampersand -Wconversion -Wsurprising -Wintrinsics-std -Wno-tabs -Wintrinsic-shadow -Wline-truncation -Wreal-q-constant -Wuninitialized -fbacktrace -ffpe-trap=zero,overflow -finit-real=nan
# OpenMP flags
#################
#
[OPENMP]
FC : -fopenmp
IRPF90_FLAGS : --openmp

28
configure vendored
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@ -40,6 +40,7 @@ Usage:
$(basename $0) -c <file>
$(basename $0) -h
$(basename $0) -i <package>
$(basename $0) -g [nvidia|intel|none]
Options:
-c <file> Define a COMPILATION configuration file,
@ -48,6 +49,7 @@ Options:
-i <package> INSTALL <package>. Use at your OWN RISK:
no support will be provided for the installation of
dependencies.
-g [nvidia|intel|none] Choose GPU acceleration
Example:
./$(basename $0) -c config/gfortran.cfg
@ -83,7 +85,7 @@ function execute () {
PACKAGES=""
while getopts "d:c:i:h" c ; do
while getopts "d:c:i:g:h" c ; do
case "$c" in
c)
case "$OPTARG" in
@ -100,6 +102,9 @@ while getopts "d:c:i:h" c ; do
"") help ; break;;
*) PACKAGES="${PACKAGE} $OPTARG"
esac;;
g)
GPU=$OPTARG;
break;;
h)
help
exit 0;;
@ -109,6 +114,27 @@ while getopts "d:c:i:h" c ; do
esac
done
# Handle GPU acceleration
rm -f ${QP_ROOT}/src/gpu_arch
case "$GPU" in
amd) # AMD
echo "Activating AMD GPU acceleration"
ln -s ${QP_ROOT}/plugins/local/gpu_amd ${QP_ROOT}/src/gpu_arch
;;
intel) # Intel
echo "Activating Intel GPU acceleration (EXPERIMENTAL)"
ln -s ${QP_ROOT}/plugins/local/gpu_intel ${QP_ROOT}/src/gpu_arch
;;
nvidia) # Nvidia
echo "Activating Nvidia GPU acceleration"
ln -s ${QP_ROOT}/plugins/local/gpu_nvidia ${QP_ROOT}/src/gpu_arch
;;
*) # No Acceleration
echo "Disabling GPU acceleration"
ln -s ${QP_ROOT}/plugins/local/gpu_x86 ${QP_ROOT}/src/gpu_arch
;;
esac
# Trim leading and trailing spaces
PACKAGES=$(echo $PACKAGES | xargs)

9
etc/paths.rc
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@ -28,6 +28,15 @@ function qp_prepend_export () {
fi
}
function qp_append_export () {
eval "value_1="\${$1}""
if [[ -z $value_1 ]] ; then
echo "${2}:"
else
echo "${value_1}:${2}"
fi
}
export PYTHONPATH=$(qp_prepend_export "PYTHONPATH" "${QP_EZFIO}/Python":"${QP_PYTHON}")
export PATH=$(qp_prepend_export "PATH" "${QP_PYTHON}":"${QP_ROOT}"/bin:"${QP_ROOT}"/ocaml)

2
external/irpf90 vendored

@ -1 +1 @@
Subproject commit beac615343f421bd6c0571a408ba389a6d5a32ac
Subproject commit 4ab1b175fc7ed0d96c1912f13dc53579b24157a6

8
plugins/local/basis_correction/51.basis_c.bats
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@ -37,14 +37,6 @@ function run_sd() {
eq $energy1 $1 $thresh
}
@test "O2 CAS" {
qp set_file o2_cas.gms.ezfio
qp set_mo_class -c "[1-2]" -a "[3-10]" -d "[11-46]"
run -149.72435425 3.e-4 10000
qp set_mo_class -c "[1-2]" -a "[3-10]" -v "[11-46]"
run_md -0.1160222327 1.e-6
}
@test "LiF RHF" {
qp set_file lif.ezfio

4
plugins/local/basis_correction/basis_correction.irp.f
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@ -7,10 +7,6 @@ program basis_correction
touch read_wf
no_core_density = .True.
touch no_core_density
if(io_mo_two_e_integrals .ne. "Read")then
provide ao_two_e_integrals_in_map
endif
provide mo_two_e_integrals_in_map
call print_basis_correction
end

2
plugins/local/basis_correction/print_routine.irp.f
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@ -22,7 +22,7 @@ subroutine print_basis_correction
print*, '****************************************'
print*, '****************************************'
print*, 'mu_of_r_potential = ',mu_of_r_potential
if(mu_of_r_potential.EQ."hf")then
if(mu_of_r_potential.EQ."hf".or.mu_of_r_potential.EQ."hf_old".or.mu_of_r_potential.EQ."hf_sparse")then
print*, ''
print*,'Using a HF-like two-body density to define mu(r)'
print*,'This assumes that HF is a qualitative representation of the wave function '

18
plugins/local/basis_correction/test_chol_bas.irp.f Normal file
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@ -0,0 +1,18 @@
program pouet
implicit none
call test
end
subroutine test
implicit none
! provide mos_times_cholesky_r1
! provide mos_times_cholesky_r2
integer :: ipoint
double precision :: accu,weight
accu = 0.d0
do ipoint = 1, n_points_final_grid
weight = final_weight_at_r_vector(ipoint)
! accu += dabs(mu_of_r_hf(ipoint) - mu_of_r_hf_old(ipoint)) * weight
accu += dabs(f_hf_cholesky_sparse(ipoint) - f_hf_cholesky(ipoint)) * weight
enddo
print*,'accu = ',accu
end

95
plugins/local/bi_ort_ints/bi_ort_ints.irp.f
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@ -17,12 +17,15 @@ program bi_ort_ints
! call test_3e
! call test_5idx
! call test_5idx2
call test_4idx()
! call test_4idx()
!call test_4idx_n4()
!call test_4idx2()
!call test_5idx2
!call test_5idx
call test_mos_in_r()
call test_int2_grad1_u12_bimo_t()
end
subroutine test_5idx2
@ -472,4 +475,94 @@ subroutine test_4idx()
return
end
! ---
subroutine test_mos_in_r()
implicit none
integer :: i, j
double precision :: err_tot, nrm_tot, err_loc, acc_thr
PROVIDE mos_l_in_r_array_transp_old mos_r_in_r_array_transp_old
PROVIDE mos_l_in_r_array_transp mos_r_in_r_array_transp
acc_thr = 1d-13
err_tot = 0.d0
nrm_tot = 0.d0
do i = 1, mo_num
do j = 1, n_points_final_grid
err_loc = dabs(mos_l_in_r_array_transp_old(j,i) - mos_l_in_r_array_transp(j,i))
if(err_loc > acc_thr) then
print*, " error on", j, i
print*, " old res", mos_l_in_r_array_transp_old(j,i)
print*, " new res", mos_l_in_r_array_transp (j,i)
stop
endif
err_tot = err_tot + err_loc
nrm_tot = nrm_tot + dabs(mos_l_in_r_array_transp_old(j,i))
enddo
enddo
print *, ' absolute accuracy on mos_l_in_r_array_transp (%) =', 100.d0 * err_tot / nrm_tot
err_tot = 0.d0
nrm_tot = 0.d0
do i = 1, mo_num
do j = 1, n_points_final_grid
err_loc = dabs(mos_r_in_r_array_transp_old(j,i) - mos_r_in_r_array_transp(j,i))
if(err_loc > acc_thr) then
print*, " error on", j, i
print*, " old res", mos_r_in_r_array_transp_old(j,i)
print*, " new res", mos_r_in_r_array_transp (j,i)
stop
endif
err_tot = err_tot + err_loc
nrm_tot = nrm_tot + dabs(mos_r_in_r_array_transp_old(j,i))
enddo
enddo
print *, ' absolute accuracy on mos_r_in_r_array_transp (%) =', 100.d0 * err_tot / nrm_tot
return
end
! ---
subroutine test_int2_grad1_u12_bimo_t()
implicit none
integer :: i, j, ipoint, m
double precision :: err_tot, nrm_tot, err_loc, acc_thr
PROVIDE int2_grad1_u12_bimo_t_old
PROVIDE int2_grad1_u12_bimo_t
acc_thr = 1d-13
err_tot = 0.d0
nrm_tot = 0.d0
do i = 1, mo_num
do j = 1, mo_num
do m = 1, 3
do ipoint = 1, n_points_final_grid
err_loc = dabs(int2_grad1_u12_bimo_t_old(ipoint,m,j,i) - int2_grad1_u12_bimo_t(ipoint,m,j,i))
if(err_loc > acc_thr) then
print*, " error on", ipoint, m, j, i
print*, " old res", int2_grad1_u12_bimo_t_old(ipoint,m,j,i)
print*, " new res", int2_grad1_u12_bimo_t (ipoint,m,j,i)
stop
endif
err_tot = err_tot + err_loc
nrm_tot = nrm_tot + dabs(int2_grad1_u12_bimo_t_old(ipoint,m,j,i))
enddo
enddo
enddo
enddo
print *, ' absolute accuracy on int2_grad1_u12_bimo_t (%) =', 100.d0 * err_tot / nrm_tot
return
end
! ---

15
plugins/local/bi_ort_ints/no_dressing.irp.f
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@ -322,6 +322,12 @@ END_PROVIDER
BEGIN_PROVIDER [double precision, noL_0e]
BEGIN_DOC
!
! < Phi_left | L | Phi_right >
!
END_DOC
implicit none
integer :: i, j, k, ipoint
double precision :: t0, t1
@ -330,10 +336,6 @@ BEGIN_PROVIDER [double precision, noL_0e]
double precision, allocatable :: tmp_M(:,:), tmp_S(:), tmp_O(:), tmp_J(:,:)
double precision, allocatable :: tmp_M_priv(:,:), tmp_S_priv(:), tmp_O_priv(:), tmp_J_priv(:,:)
call wall_time(t0)
print*, " Providing noL_0e ..."
if(elec_alpha_num .eq. elec_beta_num) then
allocate(tmp(elec_beta_num))
@ -708,10 +710,7 @@ BEGIN_PROVIDER [double precision, noL_0e]
endif
call wall_time(t1)
print*, " Wall time for noL_0e (min) = ", (t1 - t0)/60.d0
print*, " noL_0e = ", noL_0e
print*, " noL_0e =", noL_0e
END_PROVIDER

340
plugins/local/bi_ort_ints/semi_num_ints_mo.irp.f
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@ -1,350 +1,54 @@
! ---
! TODO :: optimization : transform into a DGEMM
BEGIN_PROVIDER [ double precision, mo_v_ki_bi_ortho_erf_rk_cst_mu, (mo_num, mo_num, n_points_final_grid)]
BEGIN_DOC
!
! mo_v_ki_bi_ortho_erf_rk_cst_mu(k,i,ip) = int dr chi_k(r) phi_i(r) (erf(mu |r - R_ip|) - 1 )/(2|r - R_ip|) on the BI-ORTHO MO basis
!
! where phi_k(r) is a LEFT MOs and phi_i(r) is a RIGHT MO
!
! R_ip = the "ip"-th point of the DFT Grid
!
END_DOC
implicit none
integer :: ipoint
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (ipoint) &
!$OMP SHARED (n_points_final_grid,v_ij_erf_rk_cst_mu,mo_v_ki_bi_ortho_erf_rk_cst_mu)
!$OMP DO SCHEDULE (dynamic)
do ipoint = 1, n_points_final_grid
call ao_to_mo_bi_ortho( v_ij_erf_rk_cst_mu (1,1,ipoint), size(v_ij_erf_rk_cst_mu, 1) &
, mo_v_ki_bi_ortho_erf_rk_cst_mu(1,1,ipoint), size(mo_v_ki_bi_ortho_erf_rk_cst_mu, 1) )
enddo
!$OMP END DO
!$OMP END PARALLEL
mo_v_ki_bi_ortho_erf_rk_cst_mu = mo_v_ki_bi_ortho_erf_rk_cst_mu * 0.5d0
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, mo_v_ki_bi_ortho_erf_rk_cst_mu_transp, (n_points_final_grid, mo_num, mo_num)]
BEGIN_DOC
!
! int dr phi_i(r) phi_j(r) (erf(mu(R) |r - R|) - 1)/(2|r - R|) on the BI-ORTHO MO basis
!
END_DOC
implicit none
integer :: ipoint, i, j
do i = 1, mo_num
do j = 1, mo_num
do ipoint = 1, n_points_final_grid
mo_v_ki_bi_ortho_erf_rk_cst_mu_transp(ipoint,j,i) = mo_v_ki_bi_ortho_erf_rk_cst_mu(j,i,ipoint)
enddo
enddo
enddo
!FREE mo_v_ki_bi_ortho_erf_rk_cst_mu
END_PROVIDER
! ---
! TODO :: optimization : transform into a DGEMM
BEGIN_PROVIDER [ double precision, mo_x_v_ki_bi_ortho_erf_rk_cst_mu, (mo_num, mo_num, 3, n_points_final_grid)]
BEGIN_DOC
!
! mo_x_v_ki_bi_ortho_erf_rk_cst_mu(k,i,m,ip) = int dr x(m) * chi_k(r) phi_i(r) (erf(mu |r - R_ip|) - 1)/2|r - R_ip| on the BI-ORTHO MO basis
!
! where chi_k(r)/phi_i(r) are left/right MOs, m=1 => x(m) = x, m=2 => x(m) = y, m=3 => x(m) = z,
!
! R_ip = the "ip"-th point of the DFT Grid
!
END_DOC
implicit none
integer :: ipoint
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (ipoint) &
!$OMP SHARED (n_points_final_grid,x_v_ij_erf_rk_cst_mu_transp,mo_x_v_ki_bi_ortho_erf_rk_cst_mu)
!$OMP DO SCHEDULE (dynamic)
do ipoint = 1, n_points_final_grid
call ao_to_mo_bi_ortho( x_v_ij_erf_rk_cst_mu_transp (1,1,1,ipoint), size(x_v_ij_erf_rk_cst_mu_transp, 1) &
, mo_x_v_ki_bi_ortho_erf_rk_cst_mu(1,1,1,ipoint), size(mo_x_v_ki_bi_ortho_erf_rk_cst_mu, 1) )
call ao_to_mo_bi_ortho( x_v_ij_erf_rk_cst_mu_transp (1,1,2,ipoint), size(x_v_ij_erf_rk_cst_mu_transp, 1) &
, mo_x_v_ki_bi_ortho_erf_rk_cst_mu(1,1,2,ipoint), size(mo_x_v_ki_bi_ortho_erf_rk_cst_mu, 1) )
call ao_to_mo_bi_ortho( x_v_ij_erf_rk_cst_mu_transp (1,1,3,ipoint), size(x_v_ij_erf_rk_cst_mu_transp, 1) &
, mo_x_v_ki_bi_ortho_erf_rk_cst_mu(1,1,3,ipoint), size(mo_x_v_ki_bi_ortho_erf_rk_cst_mu, 1) )
enddo
!$OMP END DO
!$OMP END PARALLEL
mo_x_v_ki_bi_ortho_erf_rk_cst_mu = 0.5d0 * mo_x_v_ki_bi_ortho_erf_rk_cst_mu
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, int2_grad1_u12_ao_transp, (ao_num, ao_num, 3, n_points_final_grid)]
BEGIN_PROVIDER [double precision, int2_grad1_u12_bimo_t, (n_points_final_grid, 3, mo_num, mo_num)]
implicit none
integer :: i, j, ipoint
double precision :: wall0, wall1
print *, ' providing int2_grad1_u12_ao_transp ...'
call wall_time(wall0)
if(test_cycle_tc) then
PROVIDE int2_grad1_u12_ao_test
do ipoint = 1, n_points_final_grid
do i = 1, ao_num
do j = 1, ao_num
int2_grad1_u12_ao_transp(j,i,1,ipoint) = int2_grad1_u12_ao_test(j,i,ipoint,1)
int2_grad1_u12_ao_transp(j,i,2,ipoint) = int2_grad1_u12_ao_test(j,i,ipoint,2)
int2_grad1_u12_ao_transp(j,i,3,ipoint) = int2_grad1_u12_ao_test(j,i,ipoint,3)
enddo
enddo
enddo
FREE int2_grad1_u12_ao_test
else
PROVIDE int2_grad1_u12_ao
do ipoint = 1, n_points_final_grid
do i = 1, ao_num
do j = 1, ao_num
int2_grad1_u12_ao_transp(j,i,1,ipoint) = int2_grad1_u12_ao(j,i,ipoint,1)
int2_grad1_u12_ao_transp(j,i,2,ipoint) = int2_grad1_u12_ao(j,i,ipoint,2)
int2_grad1_u12_ao_transp(j,i,3,ipoint) = int2_grad1_u12_ao(j,i,ipoint,3)
enddo
enddo
enddo
endif
call wall_time(wall1)
print *, ' wall time for int2_grad1_u12_ao_transp ', wall1 - wall0
call print_memory_usage()
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, int2_grad1_u12_bimo_transp, (mo_num, mo_num, 3, n_points_final_grid)]
implicit none
integer :: ipoint
double precision :: wall0, wall1
double precision :: tt1, tt2
double precision, allocatable :: tmp(:,:,:,:)
PROVIDE mo_l_coef mo_r_coef
PROVIDE int2_grad1_u12_ao_transp
PROVIDE int2_grad1_u12_ao
!print *, ' providing int2_grad1_u12_bimo_transp'
!call wall_time(wall0)
call wall_time(tt1)
allocate(tmp(mo_num,mo_num,n_points_final_grid,3))
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (ipoint) &
!$OMP SHARED (n_points_final_grid,int2_grad1_u12_ao_transp,int2_grad1_u12_bimo_transp)
!$OMP SHARED (ao_num, mo_num, n_points_final_grid, int2_grad1_u12_ao, tmp)
!$OMP DO SCHEDULE (dynamic)
do ipoint = 1, n_points_final_grid
call ao_to_mo_bi_ortho( int2_grad1_u12_ao_transp (1,1,1,ipoint), size(int2_grad1_u12_ao_transp , 1) &
, int2_grad1_u12_bimo_transp(1,1,1,ipoint), size(int2_grad1_u12_bimo_transp, 1) )
call ao_to_mo_bi_ortho( int2_grad1_u12_ao_transp (1,1,2,ipoint), size(int2_grad1_u12_ao_transp , 1) &
, int2_grad1_u12_bimo_transp(1,1,2,ipoint), size(int2_grad1_u12_bimo_transp, 1) )
call ao_to_mo_bi_ortho( int2_grad1_u12_ao_transp (1,1,3,ipoint), size(int2_grad1_u12_ao_transp , 1) &
, int2_grad1_u12_bimo_transp(1,1,3,ipoint), size(int2_grad1_u12_bimo_transp, 1) )
call ao_to_mo_bi_ortho(int2_grad1_u12_ao(1,1,ipoint,1), ao_num, tmp(1,1,ipoint,1), mo_num)
call ao_to_mo_bi_ortho(int2_grad1_u12_ao(1,1,ipoint,2), ao_num, tmp(1,1,ipoint,2), mo_num)
call ao_to_mo_bi_ortho(int2_grad1_u12_ao(1,1,ipoint,3), ao_num, tmp(1,1,ipoint,3), mo_num)
enddo
!$OMP END DO
!$OMP END PARALLEL
!call wall_time(wall1)
!print *, ' Wall time for providing int2_grad1_u12_bimo_transp',wall1 - wall0
!call print_memory_usage()
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, int2_grad1_u12_bimo_t, (n_points_final_grid, 3, mo_num, mo_num)]
implicit none
integer :: i, j, ipoint
double precision :: wall0, wall1
!call wall_time(wall0)
!print *, ' Providing int2_grad1_u12_bimo_t ...'
PROVIDE mo_l_coef mo_r_coef
PROVIDE int2_grad1_u12_bimo_transp
do ipoint = 1, n_points_final_grid
do i = 1, mo_num
do j = 1, mo_num
int2_grad1_u12_bimo_t(ipoint,1,j,i) = int2_grad1_u12_bimo_transp(j,i,1,ipoint)
int2_grad1_u12_bimo_t(ipoint,2,j,i) = int2_grad1_u12_bimo_transp(j,i,2,ipoint)
int2_grad1_u12_bimo_t(ipoint,3,j,i) = int2_grad1_u12_bimo_transp(j,i,3,ipoint)
enddo
enddo
enddo
FREE int2_grad1_u12_bimo_transp
!call wall_time(wall1)
!print *, ' wall time for int2_grad1_u12_bimo_t,', wall1 - wall0
!call print_memory_usage()
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, int2_grad1_u12_ao_t, (n_points_final_grid, 3, ao_num, ao_num)]
implicit none
integer :: i, j, ipoint
PROVIDE int2_grad1_u12_ao
do ipoint = 1, n_points_final_grid
do i = 1, ao_num
do j = 1, ao_num
int2_grad1_u12_ao_t(ipoint,1,j,i) = int2_grad1_u12_ao(j,i,ipoint,1)
int2_grad1_u12_ao_t(ipoint,2,j,i) = int2_grad1_u12_ao(j,i,ipoint,2)
int2_grad1_u12_ao_t(ipoint,3,j,i) = int2_grad1_u12_ao(j,i,ipoint,3)
enddo
enddo
enddo
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, mo_x_v_ki_bi_ortho_erf_rk_cst_mu_transp, (n_points_final_grid, 3, mo_num, mo_num)]
implicit none
integer :: i, j, ipoint
do i = 1, mo_num
do j = 1, mo_num
do ipoint = 1, n_points_final_grid
mo_x_v_ki_bi_ortho_erf_rk_cst_mu_transp(ipoint,1,j,i) = mo_x_v_ki_bi_ortho_erf_rk_cst_mu(j,i,1,ipoint)
mo_x_v_ki_bi_ortho_erf_rk_cst_mu_transp(ipoint,2,j,i) = mo_x_v_ki_bi_ortho_erf_rk_cst_mu(j,i,2,ipoint)
mo_x_v_ki_bi_ortho_erf_rk_cst_mu_transp(ipoint,3,j,i) = mo_x_v_ki_bi_ortho_erf_rk_cst_mu(j,i,3,ipoint)
enddo
enddo
enddo
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, x_W_ki_bi_ortho_erf_rk, (n_points_final_grid, 3, mo_num, mo_num)]
BEGIN_DOC
!
! x_W_ki_bi_ortho_erf_rk(ip,m,k,i) = \int dr chi_k(r) \frac{(1 - erf(mu |r-R_ip|))}{2|r-R_ip|} (x(m)-R_ip(m)) phi_i(r) ON THE BI-ORTHO MO BASIS
!
! where chi_k(r)/phi_i(r) are left/right MOs, m=1 => X(m) = x, m=2 => X(m) = y, m=3 => X(m) = z,
!
! R_ip = the "ip"-th point of the DFT Grid
END_DOC
implicit none
include 'constants.include.F'
integer :: ipoint, m, i, k
double precision :: xyz
double precision :: wall0, wall1
print*, ' providing x_W_ki_bi_ortho_erf_rk ...'
call wall_time(wall0)
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (ipoint,m,i,k,xyz) &
!$OMP SHARED (x_W_ki_bi_ortho_erf_rk,n_points_final_grid,mo_x_v_ki_bi_ortho_erf_rk_cst_mu_transp,mo_v_ki_bi_ortho_erf_rk_cst_mu_transp,mo_num,final_grid_points)
!$OMP DO SCHEDULE (dynamic)
do i = 1, mo_num
do k = 1, mo_num
do m = 1, 3
!$OMP PRIVATE (i, j, ipoint) &
!$OMP SHARED (mo_num, n_points_final_grid, tmp, int2_grad1_u12_bimo_t)
!$OMP DO COLLAPSE(2) SCHEDULE (dynamic)
do ipoint = 1, n_points_final_grid
xyz = final_grid_points(m,ipoint)
x_W_ki_bi_ortho_erf_rk(ipoint,m,k,i) = mo_x_v_ki_bi_ortho_erf_rk_cst_mu_transp(ipoint,m,k,i) - xyz * mo_v_ki_bi_ortho_erf_rk_cst_mu_transp(ipoint,k,i)
do i = 1, mo_num
do j = 1, mo_num
int2_grad1_u12_bimo_t(ipoint,1,j,i) = tmp(j,i,ipoint,1)
int2_grad1_u12_bimo_t(ipoint,2,j,i) = tmp(j,i,ipoint,2)
int2_grad1_u12_bimo_t(ipoint,3,j,i) = tmp(j,i,ipoint,3)
enddo
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
! FREE mo_v_ki_bi_ortho_erf_rk_cst_mu_transp
! FREE mo_x_v_ki_bi_ortho_erf_rk_cst_mu_transp
deallocate(tmp)
call wall_time(wall1)
print *, ' time to provide x_W_ki_bi_ortho_erf_rk = ', wall1 - wall0
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, x_W_ki_bi_ortho_erf_rk_diag, (n_points_final_grid, 3, mo_num)]
BEGIN_DOC
! x_W_ki_bi_ortho_erf_rk_diag(ip,m,i) = \int dr chi_i(r) (1 - erf(mu |r-R_ip|)) (x(m)-X(m)_ip) phi_i(r) ON THE BI-ORTHO MO BASIS
!
! where chi_k(r)/phi_i(r) are left/right MOs, m=1 => X(m) = x, m=2 => X(m) = y, m=3 => X(m) = z,
!
! R_ip = the "ip"-th point of the DFT Grid
END_DOC
implicit none
include 'constants.include.F'
integer :: ipoint, m, i
double precision :: xyz
double precision :: wall0, wall1
print*,'providing x_W_ki_bi_ortho_erf_rk_diag ...'
call wall_time(wall0)
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (ipoint,m,i,xyz) &
!$OMP SHARED (x_W_ki_bi_ortho_erf_rk_diag,n_points_final_grid,mo_x_v_ki_bi_ortho_erf_rk_cst_mu_transp,mo_v_ki_bi_ortho_erf_rk_cst_mu_transp,mo_num,final_grid_points)
!$OMP DO SCHEDULE (dynamic)
do i = 1, mo_num
do m = 1, 3
do ipoint = 1, n_points_final_grid
xyz = final_grid_points(m,ipoint)
x_W_ki_bi_ortho_erf_rk_diag(ipoint,m,i) = mo_x_v_ki_bi_ortho_erf_rk_cst_mu_transp(ipoint,m,i,i) - xyz * mo_v_ki_bi_ortho_erf_rk_cst_mu_transp(ipoint,i,i)
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
call wall_time(wall1)
print*,'time to provide x_W_ki_bi_ortho_erf_rk_diag = ',wall1 - wall0
call wall_time(tt2)
write(*,"(A,2X,F15.7)") ' wall time for int2_grad1_u12_bimo_t (sec) = ', (tt2 - tt1)
END_PROVIDER

362
plugins/local/bi_ort_ints/semi_num_ints_mo_old.irp.f Normal file
View File

@ -0,0 +1,362 @@
! ---
! TODO :: optimization : transform into a DGEMM
BEGIN_PROVIDER [ double precision, mo_v_ki_bi_ortho_erf_rk_cst_mu, (mo_num, mo_num, n_points_final_grid)]
BEGIN_DOC
!
! mo_v_ki_bi_ortho_erf_rk_cst_mu(k,i,ip) = int dr chi_k(r) phi_i(r) (erf(mu |r - R_ip|) - 1 )/(2|r - R_ip|) on the BI-ORTHO MO basis
!
! where phi_k(r) is a LEFT MOs and phi_i(r) is a RIGHT MO
!
! R_ip = the "ip"-th point of the DFT Grid
!
END_DOC
implicit none
integer :: ipoint
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (ipoint) &
!$OMP SHARED (n_points_final_grid,v_ij_erf_rk_cst_mu,mo_v_ki_bi_ortho_erf_rk_cst_mu)
!$OMP DO SCHEDULE (dynamic)
do ipoint = 1, n_points_final_grid
call ao_to_mo_bi_ortho( v_ij_erf_rk_cst_mu (1,1,ipoint), size(v_ij_erf_rk_cst_mu, 1) &
, mo_v_ki_bi_ortho_erf_rk_cst_mu(1,1,ipoint), size(mo_v_ki_bi_ortho_erf_rk_cst_mu, 1) )
enddo
!$OMP END DO
!$OMP END PARALLEL
mo_v_ki_bi_ortho_erf_rk_cst_mu = mo_v_ki_bi_ortho_erf_rk_cst_mu * 0.5d0
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, mo_v_ki_bi_ortho_erf_rk_cst_mu_transp, (n_points_final_grid, mo_num, mo_num)]
BEGIN_DOC
!
! int dr phi_i(r) phi_j(r) (erf(mu(R) |r - R|) - 1)/(2|r - R|) on the BI-ORTHO MO basis
!
END_DOC
implicit none
integer :: ipoint, i, j
do i = 1, mo_num
do j = 1, mo_num
do ipoint = 1, n_points_final_grid
mo_v_ki_bi_ortho_erf_rk_cst_mu_transp(ipoint,j,i) = mo_v_ki_bi_ortho_erf_rk_cst_mu(j,i,ipoint)
enddo
enddo
enddo
!FREE mo_v_ki_bi_ortho_erf_rk_cst_mu
END_PROVIDER
! ---
! TODO :: optimization : transform into a DGEMM
BEGIN_PROVIDER [ double precision, mo_x_v_ki_bi_ortho_erf_rk_cst_mu, (mo_num, mo_num, 3, n_points_final_grid)]
BEGIN_DOC
!
! mo_x_v_ki_bi_ortho_erf_rk_cst_mu(k,i,m,ip) = int dr x(m) * chi_k(r) phi_i(r) (erf(mu |r - R_ip|) - 1)/2|r - R_ip| on the BI-ORTHO MO basis
!
! where chi_k(r)/phi_i(r) are left/right MOs, m=1 => x(m) = x, m=2 => x(m) = y, m=3 => x(m) = z,
!
! R_ip = the "ip"-th point of the DFT Grid
!
END_DOC
implicit none
integer :: ipoint
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (ipoint) &
!$OMP SHARED (n_points_final_grid,x_v_ij_erf_rk_cst_mu_transp,mo_x_v_ki_bi_ortho_erf_rk_cst_mu)
!$OMP DO SCHEDULE (dynamic)
do ipoint = 1, n_points_final_grid
call ao_to_mo_bi_ortho( x_v_ij_erf_rk_cst_mu_transp (1,1,1,ipoint), size(x_v_ij_erf_rk_cst_mu_transp, 1) &
, mo_x_v_ki_bi_ortho_erf_rk_cst_mu(1,1,1,ipoint), size(mo_x_v_ki_bi_ortho_erf_rk_cst_mu, 1) )
call ao_to_mo_bi_ortho( x_v_ij_erf_rk_cst_mu_transp (1,1,2,ipoint), size(x_v_ij_erf_rk_cst_mu_transp, 1) &
, mo_x_v_ki_bi_ortho_erf_rk_cst_mu(1,1,2,ipoint), size(mo_x_v_ki_bi_ortho_erf_rk_cst_mu, 1) )
call ao_to_mo_bi_ortho( x_v_ij_erf_rk_cst_mu_transp (1,1,3,ipoint), size(x_v_ij_erf_rk_cst_mu_transp, 1) &
, mo_x_v_ki_bi_ortho_erf_rk_cst_mu(1,1,3,ipoint), size(mo_x_v_ki_bi_ortho_erf_rk_cst_mu, 1) )
enddo
!$OMP END DO
!$OMP END PARALLEL
mo_x_v_ki_bi_ortho_erf_rk_cst_mu = 0.5d0 * mo_x_v_ki_bi_ortho_erf_rk_cst_mu
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, int2_grad1_u12_ao_transp, (ao_num, ao_num, 3, n_points_final_grid)]
implicit none
integer :: i, j, ipoint
double precision :: wall0, wall1
!print *, ' providing int2_grad1_u12_ao_transp ...'
!call wall_time(wall0)
if(test_cycle_tc) then
PROVIDE int2_grad1_u12_ao_test
do ipoint = 1, n_points_final_grid
do i = 1, ao_num
do j = 1, ao_num
int2_grad1_u12_ao_transp(j,i,1,ipoint) = int2_grad1_u12_ao_test(j,i,ipoint,1)
int2_grad1_u12_ao_transp(j,i,2,ipoint) = int2_grad1_u12_ao_test(j,i,ipoint,2)
int2_grad1_u12_ao_transp(j,i,3,ipoint) = int2_grad1_u12_ao_test(j,i,ipoint,3)
enddo
enddo
enddo
FREE int2_grad1_u12_ao_test
else
PROVIDE int2_grad1_u12_ao
do ipoint = 1, n_points_final_grid
do i = 1, ao_num
do j = 1, ao_num
int2_grad1_u12_ao_transp(j,i,1,ipoint) = int2_grad1_u12_ao(j,i,ipoint,1)
int2_grad1_u12_ao_transp(j,i,2,ipoint) = int2_grad1_u12_ao(j,i,ipoint,2)
int2_grad1_u12_ao_transp(j,i,3,ipoint) = int2_grad1_u12_ao(j,i,ipoint,3)
enddo
enddo
enddo
endif
!call wall_time(wall1)
!print *, ' wall time for int2_grad1_u12_ao_transp (min) = ', (wall1 - wall0) / 60.d0
!call print_memory_usage()
END_PROVIDER
! ---
BEGIN_PROVIDER [double precision, int2_grad1_u12_bimo_transp, (mo_num, mo_num, 3, n_points_final_grid)]
implicit none
integer :: ipoint
double precision :: wall0, wall1
PROVIDE mo_l_coef mo_r_coef
PROVIDE int2_grad1_u12_ao_transp
!print *, ' providing int2_grad1_u12_bimo_transp ...'
!call wall_time(wall0)
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (ipoint) &
!$OMP SHARED (n_points_final_grid,int2_grad1_u12_ao_transp,int2_grad1_u12_bimo_transp)
!$OMP DO SCHEDULE (dynamic)
do ipoint = 1, n_points_final_grid
call ao_to_mo_bi_ortho( int2_grad1_u12_ao_transp (1,1,1,ipoint), size(int2_grad1_u12_ao_transp , 1) &
, int2_grad1_u12_bimo_transp(1,1,1,ipoint), size(int2_grad1_u12_bimo_transp, 1) )
call ao_to_mo_bi_ortho( int2_grad1_u12_ao_transp (1,1,2,ipoint), size(int2_grad1_u12_ao_transp , 1) &
, int2_grad1_u12_bimo_transp(1,1,2,ipoint), size(int2_grad1_u12_bimo_transp, 1) )
call ao_to_mo_bi_ortho( int2_grad1_u12_ao_transp (1,1,3,ipoint), size(int2_grad1_u12_ao_transp , 1) &
, int2_grad1_u12_bimo_transp(1,1,3,ipoint), size(int2_grad1_u12_bimo_transp, 1) )
enddo
!$OMP END DO
!$OMP END PARALLEL
!FREE int2_grad1_u12_ao_transp
!call wall_time(wall1)
!print *, ' wall time for int2_grad1_u12_bimo_transp (min) =', (wall1 - wall0) / 60.d0
!call print_memory_usage()
END_PROVIDER
! ---
BEGIN_PROVIDER [double precision, int2_grad1_u12_bimo_t_old, (n_points_final_grid, 3, mo_num, mo_num)]
implicit none
integer :: i, j, ipoint
double precision :: wall0, wall1
!call wall_time(wall0)
!print *, ' providing int2_grad1_u12_bimo_t_old ...'
PROVIDE mo_l_coef mo_r_coef
PROVIDE int2_grad1_u12_bimo_transp
do ipoint = 1, n_points_final_grid
do i = 1, mo_num
do j = 1, mo_num
int2_grad1_u12_bimo_t_old(ipoint,1,j,i) = int2_grad1_u12_bimo_transp(j,i,1,ipoint)
int2_grad1_u12_bimo_t_old(ipoint,2,j,i) = int2_grad1_u12_bimo_transp(j,i,2,ipoint)
int2_grad1_u12_bimo_t_old(ipoint,3,j,i) = int2_grad1_u12_bimo_transp(j,i,3,ipoint)
enddo
enddo
enddo
FREE int2_grad1_u12_bimo_transp
!call wall_time(wall1)
!print *, ' wall time for int2_grad1_u12_bimo_t_old (min) =', (wall1 - wall0) / 60.d0
!call print_memory_usage()
END_PROVIDER
! ---
BEGIN_PROVIDER [double precision, int2_grad1_u12_ao_t, (n_points_final_grid, 3, ao_num, ao_num)]
implicit none
integer :: i, j, ipoint
double precision :: wall0, wall1
!call wall_time(wall0)
!print *, ' providing int2_grad1_u12_ao_t ...'
PROVIDE int2_grad1_u12_ao
do ipoint = 1, n_points_final_grid
do i = 1, ao_num
do j = 1, ao_num
int2_grad1_u12_ao_t(ipoint,1,j,i) = int2_grad1_u12_ao(j,i,ipoint,1)
int2_grad1_u12_ao_t(ipoint,2,j,i) = int2_grad1_u12_ao(j,i,ipoint,2)
int2_grad1_u12_ao_t(ipoint,3,j,i) = int2_grad1_u12_ao(j,i,ipoint,3)
enddo
enddo
enddo
!call wall_time(wall1)
!print *, ' wall time for int2_grad1_u12_ao_t (min) =', (wall1 - wall0) / 60.d0
!call print_memory_usage()
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, mo_x_v_ki_bi_ortho_erf_rk_cst_mu_transp, (n_points_final_grid, 3, mo_num, mo_num)]
implicit none
integer :: i, j, ipoint
do i = 1, mo_num
do j = 1, mo_num
do ipoint = 1, n_points_final_grid
mo_x_v_ki_bi_ortho_erf_rk_cst_mu_transp(ipoint,1,j,i) = mo_x_v_ki_bi_ortho_erf_rk_cst_mu(j,i,1,ipoint)
mo_x_v_ki_bi_ortho_erf_rk_cst_mu_transp(ipoint,2,j,i) = mo_x_v_ki_bi_ortho_erf_rk_cst_mu(j,i,2,ipoint)
mo_x_v_ki_bi_ortho_erf_rk_cst_mu_transp(ipoint,3,j,i) = mo_x_v_ki_bi_ortho_erf_rk_cst_mu(j,i,3,ipoint)
enddo
enddo
enddo
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, x_W_ki_bi_ortho_erf_rk, (n_points_final_grid, 3, mo_num, mo_num)]
BEGIN_DOC
!
! x_W_ki_bi_ortho_erf_rk(ip,m,k,i) = \int dr chi_k(r) \frac{(1 - erf(mu |r-R_ip|))}{2|r-R_ip|} (x(m)-R_ip(m)) phi_i(r) ON THE BI-ORTHO MO BASIS
!
! where chi_k(r)/phi_i(r) are left/right MOs, m=1 => X(m) = x, m=2 => X(m) = y, m=3 => X(m) = z,
!
! R_ip = the "ip"-th point of the DFT Grid
END_DOC
implicit none
include 'constants.include.F'
integer :: ipoint, m, i, k
double precision :: xyz
double precision :: wall0, wall1
!print*, ' providing x_W_ki_bi_ortho_erf_rk ...'
!call wall_time(wall0)
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (ipoint,m,i,k,xyz) &
!$OMP SHARED (x_W_ki_bi_ortho_erf_rk,n_points_final_grid,mo_x_v_ki_bi_ortho_erf_rk_cst_mu_transp,mo_v_ki_bi_ortho_erf_rk_cst_mu_transp,mo_num,final_grid_points)
!$OMP DO SCHEDULE (dynamic)
do i = 1, mo_num
do k = 1, mo_num
do m = 1, 3
do ipoint = 1, n_points_final_grid
xyz = final_grid_points(m,ipoint)
x_W_ki_bi_ortho_erf_rk(ipoint,m,k,i) = mo_x_v_ki_bi_ortho_erf_rk_cst_mu_transp(ipoint,m,k,i) - xyz * mo_v_ki_bi_ortho_erf_rk_cst_mu_transp(ipoint,k,i)
enddo
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
! FREE mo_v_ki_bi_ortho_erf_rk_cst_mu_transp
! FREE mo_x_v_ki_bi_ortho_erf_rk_cst_mu_transp
!call wall_time(wall1)
!print *, ' time to provide x_W_ki_bi_ortho_erf_rk = ', wall1 - wall0
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, x_W_ki_bi_ortho_erf_rk_diag, (n_points_final_grid, 3, mo_num)]
BEGIN_DOC
! x_W_ki_bi_ortho_erf_rk_diag(ip,m,i) = \int dr chi_i(r) (1 - erf(mu |r-R_ip|)) (x(m)-X(m)_ip) phi_i(r) ON THE BI-ORTHO MO BASIS
!
! where chi_k(r)/phi_i(r) are left/right MOs, m=1 => X(m) = x, m=2 => X(m) = y, m=3 => X(m) = z,
!
! R_ip = the "ip"-th point of the DFT Grid
END_DOC
implicit none
include 'constants.include.F'
integer :: ipoint, m, i
double precision :: xyz
double precision :: wall0, wall1
!print*,'providing x_W_ki_bi_ortho_erf_rk_diag ...'
!call wall_time(wall0)
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (ipoint,m,i,xyz) &
!$OMP SHARED (x_W_ki_bi_ortho_erf_rk_diag,n_points_final_grid,mo_x_v_ki_bi_ortho_erf_rk_cst_mu_transp,mo_v_ki_bi_ortho_erf_rk_cst_mu_transp,mo_num,final_grid_points)
!$OMP DO SCHEDULE (dynamic)
do i = 1, mo_num
do m = 1, 3
do ipoint = 1, n_points_final_grid
xyz = final_grid_points(m,ipoint)
x_W_ki_bi_ortho_erf_rk_diag(ipoint,m,i) = mo_x_v_ki_bi_ortho_erf_rk_cst_mu_transp(ipoint,m,i,i) - xyz * mo_v_ki_bi_ortho_erf_rk_cst_mu_transp(ipoint,i,i)
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
!call wall_time(wall1)
!print*,'time to provide x_W_ki_bi_ortho_erf_rk_diag = ',wall1 - wall0
END_PROVIDER
! ---

4
plugins/local/bi_ort_ints/three_body_ints_bi_ort.irp.f
View File

@ -123,7 +123,7 @@ subroutine give_integrals_3_body_bi_ort_spin( n, sigma_n, l, sigma_l, k, sigma_k
endif
return
end subroutine give_integrals_3_body_bi_ort_spin
end
! ---
@ -168,7 +168,7 @@ subroutine give_integrals_3_body_bi_ort(n, l, k, m, j, i, integral)
integral = integral + tmp * final_weight_at_r_vector(ipoint)
enddo
end subroutine give_integrals_3_body_bi_ort
end
! ---

130
plugins/local/bi_ort_ints/total_twoe_pot.irp.f
View File

@ -16,10 +16,10 @@ double precision function bi_ortho_mo_ints(l, k, j, i)
integer :: m, n, p, q
bi_ortho_mo_ints = 0.d0
do m = 1, ao_num
do p = 1, ao_num
do n = 1, ao_num
do m = 1, ao_num
do q = 1, ao_num
do n = 1, ao_num
! p1h1p2h2 l1 l2 r1 r2
bi_ortho_mo_ints += ao_two_e_tc_tot(n,q,m,p) * mo_l_coef(m,l) * mo_l_coef(n,k) * mo_r_coef(p,j) * mo_r_coef(q,i)
enddo
@ -27,7 +27,7 @@ double precision function bi_ortho_mo_ints(l, k, j, i)
enddo
enddo
end function bi_ortho_mo_ints
end
! ---
@ -40,16 +40,83 @@ BEGIN_PROVIDER [double precision, mo_bi_ortho_tc_two_e_chemist, (mo_num, mo_num,
END_DOC
implicit none
integer :: i, j, k, l, m, n, p, q
integer :: i, j, k, l, m, n, p, q, s, r
double precision :: t1, t2, tt1, tt2
double precision, allocatable :: a1(:,:,:,:), a2(:,:,:,:)
double precision, allocatable :: a_jkp(:,:,:), a_kpq(:,:,:), ao_two_e_tc_tot_tmp(:,:,:)
print *, ' PROVIDING mo_bi_ortho_tc_two_e_chemist ...'
call wall_time(t1)
call print_memory_usage()
PROVIDE mo_r_coef mo_l_coef
if(ao_to_mo_tc_n3) then
print*, ' memory scale of TC ao -> mo: O(N3) '
if(.not.read_tc_integ) then
stop 'read_tc_integ needs to be set to true'
endif
allocate(a_jkp(ao_num,ao_num,mo_num))
allocate(a_kpq(ao_num,mo_num,mo_num))
allocate(ao_two_e_tc_tot_tmp(ao_num,ao_num,ao_num))
open(unit=11, form="unformatted", file=trim(ezfio_filename)//'/work/ao_two_e_tc_tot', action="read")
call wall_time(tt1)
mo_bi_ortho_tc_two_e_chemist(:,:,:,:) = 0.d0
do l = 1, ao_num
read(11) ao_two_e_tc_tot_tmp(:,:,:)
do s = 1, mo_num
call dgemm( 'T', 'N', ao_num*ao_num, mo_num, ao_num, 1.d0 &
, ao_two_e_tc_tot_tmp(1,1,1), ao_num, mo_l_coef(1,1), ao_num &
, 0.d0, a_jkp(1,1,1), ao_num*ao_num)
call dgemm( 'T', 'N', ao_num*mo_num, mo_num, ao_num, 1.d0 &
, a_jkp(1,1,1), ao_num, mo_r_coef(1,1), ao_num &
, 0.d0, a_kpq(1,1,1), ao_num*mo_num)
call dgemm( 'T', 'N', mo_num*mo_num, mo_num, ao_num, mo_r_coef(l,s) &
, a_kpq(1,1,1), ao_num, mo_l_coef(1,1), ao_num &
, 1.d0, mo_bi_ortho_tc_two_e_chemist(1,1,1,s), mo_num*mo_num)
enddo ! s
if(l == 2) then
call wall_time(tt2)
print*, ' 1 / mo_num done in (min)', (tt2-tt1)/60.d0
print*, ' estimated time required (min)', dble(mo_num-1)*(tt2-tt1)/60.d0
elseif(l == 11) then
call wall_time(tt2)
print*, ' 10 / mo_num done in (min)', (tt2-tt1)/60.d0
print*, ' estimated time required (min)', dble(mo_num-10)*(tt2-tt1)/(60.d0*10.d0)
elseif(l == 101) then
call wall_time(tt2)
print*, ' 100 / mo_num done in (min)', (tt2-tt1)/60.d0
print*, ' estimated time required (min)', dble(mo_num-100)*(tt2-tt1)/(60.d0*100.d0)
endif
enddo ! l
close(11)
deallocate(a_jkp, a_kpq, ao_two_e_tc_tot_tmp)
else
print*, ' memory scale of TC ao -> mo: O(N4) '
allocate(a2(ao_num,ao_num,ao_num,mo_num))
call dgemm( 'T', 'N', ao_num*ao_num*ao_num, mo_num, ao_num, 1.d0 &
, ao_two_e_tc_tot(1,1,1,1), ao_num, mo_l_coef(1,1), ao_num &
, 0.d0 , a2(1,1,1,1), ao_num*ao_num*ao_num)
, 0.d0, a2(1,1,1,1), ao_num*ao_num*ao_num)
FREE ao_two_e_tc_tot
allocate(a1(ao_num,ao_num,mo_num,mo_num))
@ -72,6 +139,7 @@ BEGIN_PROVIDER [double precision, mo_bi_ortho_tc_two_e_chemist, (mo_num, mo_num,
deallocate(a2)
endif
!allocate(a1(mo_num,ao_num,ao_num,ao_num))
!a1 = 0.d0
@ -135,6 +203,10 @@ BEGIN_PROVIDER [double precision, mo_bi_ortho_tc_two_e_chemist, (mo_num, mo_num,
!enddo
!deallocate(a1)
call wall_time(t2)
print *, ' WALL TIME for PROVIDING mo_bi_ortho_tc_two_e_chemist (min)', (t2-t1)/60.d0
call print_memory_usage()
END_PROVIDER
! ---
@ -176,6 +248,34 @@ BEGIN_PROVIDER [double precision, mo_bi_ortho_tc_two_e, (mo_num, mo_num, mo_num,
END_PROVIDER
BEGIN_PROVIDER [ double precision, mo_bi_ortho_tc_two_e_transp, (mo_num, mo_num, mo_num, mo_num)]
implicit none
BEGIN_DOC
!
! mo_bi_ortho_tc_two_e_transp(i,j,k,l) = <k l| V(r_12) |i j> = transpose of mo_bi_ortho_tc_two_e
!
! the potential V(r_12) contains ALL TWO-E CONTRIBUTION OF THE TC-HAMILTONIAN
!
END_DOC
integer :: i,j,k,l
print*,'Providing mo_bi_ortho_tc_two_e_transp'
double precision :: t0,t1
call wall_time(t0)
do i = 1, mo_num
do j = 1, mo_num
do k = 1, mo_num
do l = 1, mo_num
mo_bi_ortho_tc_two_e_transp(i,j,k,l) = mo_bi_ortho_tc_two_e(k,l,i,j)
enddo
enddo
enddo
enddo
call wall_time(t1)
print *, ' WALL TIME for PROVIDING mo_bi_ortho_tc_two_e_transp (min)', (t1-t0)/60.d0
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, mo_bi_ortho_tc_two_e_jj, (mo_num,mo_num)]
@ -232,3 +332,23 @@ END_PROVIDER
! ---
BEGIN_PROVIDER [double precision, tc_2e_3idx_coulomb_integrals_transp , (mo_num,mo_num,mo_num)]
&BEGIN_PROVIDER [double precision, tc_2e_3idx_exchange_integrals_transp, (mo_num,mo_num,mo_num)]
BEGIN_DOC
! tc_2e_3idx_coulomb_integrals_transp (j,k,i) = <jk|ji>
! tc_2e_3idx_exchange_integrals_transp(j,k,i) = <kj|ji>
END_DOC
implicit none
integer :: i, j, k
do i = 1, mo_num
do k = 1, mo_num
do j = 1, mo_num
tc_2e_3idx_coulomb_integrals_transp(j, k,i) = mo_bi_ortho_tc_two_e_transp(j ,k ,j ,i )
tc_2e_3idx_exchange_integrals_transp(j,k,i) = mo_bi_ortho_tc_two_e_transp(k ,j ,j ,i )
enddo
enddo
enddo
END_PROVIDER

173
plugins/local/bi_ortho_mos/bi_ort_mos_in_r.irp.f
View File

@ -1,135 +1,70 @@
! TODO: left & right MO without duplicate AO calculation
! ---
BEGIN_PROVIDER[double precision, mos_r_in_r_array, (mo_num, n_points_final_grid)]
BEGIN_PROVIDER[double precision, mos_l_in_r_array_transp, (n_points_final_grid, mo_num)]
&BEGIN_PROVIDER[double precision, mos_r_in_r_array_transp, (n_points_final_grid, mo_num)]
BEGIN_DOC
! mos_in_r_array(i,j) = value of the ith RIGHT mo on the jth grid point
!
! mos_l_in_r_array_transp(i,j) = value of the jth left-mo on the ith grid point
! mos_r_in_r_array_transp(i,j) = value of the jth right-mo on the ith grid point
!
END_DOC
implicit none
integer :: i, j
double precision :: mos_array(mo_num), r(3)
!$OMP PARALLEL DO &
integer :: i
double precision :: tt0, tt1, tt2, tt3
double precision :: r(3)
double precision, allocatable :: aos_r(:,:)
call wall_time(tt0)
allocate(aos_r(ao_num,n_points_final_grid))
! provide everything required before OpenMP
r(1) = final_grid_points(1,1)
r(2) = final_grid_points(2,1)
r(3) = final_grid_points(3,1)
call give_all_aos_at_r(r, aos_r(1,1))
call wall_time(tt2)
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i, j, r, mos_array) &
!$OMP SHARED (mos_r_in_r_array, n_points_final_grid, mo_num, final_grid_points)
!$OMP PRIVATE (i, r) &
!$OMP SHARED(n_points_final_grid, final_grid_points, aos_r)
!$OMP DO
do i = 1, n_points_final_grid
r(1) = final_grid_points(1,i)
r(2) = final_grid_points(2,i)
r(3) = final_grid_points(3,i)
call give_all_mos_r_at_r(r, mos_array)
do j = 1, mo_num
mos_r_in_r_array(j,i) = mos_array(j)
enddo
enddo
!$OMP END PARALLEL DO
END_PROVIDER
! ---
BEGIN_PROVIDER[double precision, mos_r_in_r_array_transp, (n_points_final_grid, mo_num)]
BEGIN_DOC
! mos_r_in_r_array_transp(i,j) = value of the jth mo on the ith grid point
END_DOC
implicit none
integer :: i,j
do i = 1, n_points_final_grid
do j = 1, mo_num
mos_r_in_r_array_transp(i,j) = mos_r_in_r_array(j,i)
enddo
enddo
END_PROVIDER
! ---
subroutine give_all_mos_r_at_r(r, mos_r_array)
BEGIN_DOC
! mos_r_array(i) = ith RIGHT MO function evaluated at "r"
END_DOC
implicit none
double precision, intent(in) :: r(3)
double precision, intent(out) :: mos_r_array(mo_num)
double precision :: aos_array(ao_num)
call give_all_aos_at_r(r, aos_array)
call dgemv('N', mo_num, ao_num, 1.d0, mo_r_coef_transp, mo_num, aos_array, 1, 0.d0, mos_r_array, 1)
end subroutine give_all_mos_r_at_r
! ---
BEGIN_PROVIDER[double precision, mos_l_in_r_array, (mo_num, n_points_final_grid)]
BEGIN_DOC
! mos_in_r_array(i,j) = value of the ith LEFT mo on the jth grid point
END_DOC
implicit none
integer :: i, j
double precision :: mos_array(mo_num), r(3)
!$OMP PARALLEL DO &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i,r,mos_array,j) &
!$OMP SHARED(mos_l_in_r_array,n_points_final_grid,mo_num,final_grid_points)
do i = 1, n_points_final_grid
r(1) = final_grid_points(1,i)
r(2) = final_grid_points(2,i)
r(3) = final_grid_points(3,i)
call give_all_mos_l_at_r(r, mos_array)
do j = 1, mo_num
mos_l_in_r_array(j,i) = mos_array(j)
enddo
enddo
!$OMP END PARALLEL DO
END_PROVIDER
! ---
subroutine give_all_mos_l_at_r(r, mos_l_array)
BEGIN_DOC
! mos_l_array(i) = ith LEFT MO function evaluated at "r"
END_DOC
implicit none
double precision, intent(in) :: r(3)
double precision, intent(out) :: mos_l_array(mo_num)
double precision :: aos_array(ao_num)
call give_all_aos_at_r(r, aos_array)
call dgemv('N', mo_num, ao_num, 1.d0, mo_l_coef_transp, mo_num, aos_array, 1, 0.d0, mos_l_array, 1)
end subroutine give_all_mos_l_at_r
! ---
BEGIN_PROVIDER[double precision, mos_l_in_r_array_transp, (n_points_final_grid,mo_num)]
BEGIN_DOC
! mos_l_in_r_array_transp(i,j) = value of the jth mo on the ith grid point
END_DOC
implicit none
integer :: i, j
do i = 1, n_points_final_grid
do j = 1, mo_num
mos_l_in_r_array_transp(i,j) = mos_l_in_r_array(j,i)
enddo
call give_all_aos_at_r(r, aos_r(1,i))
enddo
!$OMP END DO
!$OMP END PARALLEL
call wall_time(tt3)
write(*,"(A,2X,F15.7)") ' wall time for AOs on r (sec) = ', (tt3 - tt2)
call dgemm("T", "N", n_points_final_grid, mo_num, ao_num, &
1.d0, &
aos_r(1,1), ao_num, &
mo_l_coef(1,1), ao_num, &
0.d0, &
mos_l_in_r_array_transp(1,1), n_points_final_grid)
call dgemm("T", "N", n_points_final_grid, mo_num, ao_num, &
1.d0, &
aos_r(1,1), ao_num, &
mo_r_coef(1,1), ao_num, &
0.d0, &
mos_r_in_r_array_transp(1,1), n_points_final_grid)
deallocate(aos_r)
call wall_time(tt1)
write(*,"(A,2X,F15.7)") ' wall time for mos_l_in_r_array_transp & mos_r_in_r_array_transp (sec) = ', (tt1 - tt0)
END_PROVIDER

137
plugins/local/bi_ortho_mos/bi_ort_mos_in_r_old.irp.f Normal file
View File

@ -0,0 +1,137 @@
! TODO: left & right MO without duplicate AO calculation
! ---
BEGIN_PROVIDER[double precision, mos_r_in_r_array, (mo_num, n_points_final_grid)]
BEGIN_DOC
! mos_in_r_array(i,j) = value of the ith RIGHT mo on the jth grid point
END_DOC
implicit none
integer :: i, j
double precision :: mos_array(mo_num), r(3)
!$OMP PARALLEL DO &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i, j, r, mos_array) &
!$OMP SHARED (mos_r_in_r_array, n_points_final_grid, mo_num, final_grid_points)
do i = 1, n_points_final_grid
r(1) = final_grid_points(1,i)
r(2) = final_grid_points(2,i)
r(3) = final_grid_points(3,i)
call give_all_mos_r_at_r(r, mos_array)
do j = 1, mo_num
mos_r_in_r_array(j,i) = mos_array(j)
enddo
enddo
!$OMP END PARALLEL DO
END_PROVIDER
! ---
BEGIN_PROVIDER[double precision, mos_r_in_r_array_transp_old, (n_points_final_grid, mo_num)]
BEGIN_DOC
! mos_r_in_r_array_transp_old(i,j) = value of the jth mo on the ith grid point
END_DOC
implicit none
integer :: i,j
do i = 1, n_points_final_grid
do j = 1, mo_num
mos_r_in_r_array_transp_old(i,j) = mos_r_in_r_array(j,i)
enddo
enddo
END_PROVIDER
! ---
subroutine give_all_mos_r_at_r(r, mos_r_array)
BEGIN_DOC
! mos_r_array(i) = ith RIGHT MO function evaluated at "r"
END_DOC
implicit none
double precision, intent(in) :: r(3)
double precision, intent(out) :: mos_r_array(mo_num)
double precision :: aos_array(ao_num)
call give_all_aos_at_r(r, aos_array)
call dgemv('N', mo_num, ao_num, 1.d0, mo_r_coef_transp, mo_num, aos_array, 1, 0.d0, mos_r_array, 1)
end subroutine give_all_mos_r_at_r
! ---
BEGIN_PROVIDER[double precision, mos_l_in_r_array, (mo_num, n_points_final_grid)]
BEGIN_DOC
! mos_in_r_array(i,j) = value of the ith LEFT mo on the jth grid point
END_DOC
implicit none
integer :: i, j
double precision :: mos_array(mo_num), r(3)
!$OMP PARALLEL DO &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i,r,mos_array,j) &
!$OMP SHARED(mos_l_in_r_array,n_points_final_grid,mo_num,final_grid_points)
do i = 1, n_points_final_grid
r(1) = final_grid_points(1,i)
r(2) = final_grid_points(2,i)
r(3) = final_grid_points(3,i)
call give_all_mos_l_at_r(r, mos_array)
do j = 1, mo_num
mos_l_in_r_array(j,i) = mos_array(j)
enddo
enddo
!$OMP END PARALLEL DO
END_PROVIDER
! ---
subroutine give_all_mos_l_at_r(r, mos_l_array)
BEGIN_DOC
! mos_l_array(i) = ith LEFT MO function evaluated at "r"
END_DOC
implicit none
double precision, intent(in) :: r(3)
double precision, intent(out) :: mos_l_array(mo_num)
double precision :: aos_array(ao_num)
call give_all_aos_at_r(r, aos_array)
call dgemv('N', mo_num, ao_num, 1.d0, mo_l_coef_transp, mo_num, aos_array, 1, 0.d0, mos_l_array, 1)
end subroutine give_all_mos_l_at_r
! ---
BEGIN_PROVIDER[double precision, mos_l_in_r_array_transp_old, (n_points_final_grid,mo_num)]
BEGIN_DOC
! mos_l_in_r_array_transp_old(i,j) = value of the jth mo on the ith grid point
END_DOC
implicit none
integer :: i, j
do i = 1, n_points_final_grid
do j = 1, mo_num
mos_l_in_r_array_transp_old(i,j) = mos_l_in_r_array(j,i)
enddo
enddo
END_PROVIDER
! ---

8
plugins/local/bi_ortho_mos/overlap.irp.f
View File

@ -56,10 +56,10 @@
print*,'Average trace of overlap_bi_ortho is different from 1 by ', dabs(accu_d-1.d0)
print*,'And bi orthogonality is off by an average of ',accu_nd
print*,'****************'
print*,'Overlap matrix betwee mo_l_coef and mo_r_coef '
do i = 1, mo_num
write(*,'(100(F16.10,X))')overlap_bi_ortho(i,:)
enddo
!print*,'Overlap matrix betwee mo_l_coef and mo_r_coef '
!do i = 1, mo_num
! write(*,'(100(F16.10,X))')overlap_bi_ortho(i,:)
!enddo
endif
print*,'Average trace of overlap_bi_ortho (should be 1.)'
print*,'accu_d = ',accu_d

108
plugins/local/cipsi_tc_bi_ortho/get_d0_transp.irp.f Normal file
View File

@ -0,0 +1,108 @@
subroutine get_d0_transp(gen, phasemask, bannedOrb, banned, mat_l, mat_r, mask, h, p, sp, coefs)
!todo: indices/conjg should be okay for complex
use bitmasks
implicit none
integer(bit_kind), intent(in) :: gen(N_int, 2), mask(N_int, 2)
integer(bit_kind), intent(in) :: phasemask(N_int,2)
logical, intent(in) :: bannedOrb(mo_num, 2), banned(mo_num, mo_num,2)
integer(bit_kind) :: det(N_int, 2)
double precision, intent(in) :: coefs(N_states,2)
double precision, intent(inout) :: mat_l(N_states, mo_num, mo_num)
double precision, intent(inout) :: mat_r(N_states, mo_num, mo_num)
integer, intent(in) :: h(0:2,2), p(0:4,2), sp
integer :: i, j, k, s, h1, h2, p1, p2, puti, putj, mm
double precision :: phase
double precision :: hij,hji
double precision, external :: get_phase_bi
logical :: ok
integer, parameter :: bant=1
double precision, allocatable :: hij_cache1(:), hij_cache2(:)
allocate (hij_cache1(mo_num),hij_cache2(mo_num))
double precision, allocatable :: hji_cache1(:), hji_cache2(:)
allocate (hji_cache1(mo_num),hji_cache2(mo_num))
! print*,'in get_d0_new'
! call debug_det(gen,N_int)
! print*,'coefs',coefs(1,:)
if(sp == 3) then ! AB
h1 = p(1,1)
h2 = p(1,2)
do p1=1, mo_num
if(bannedOrb(p1, 1)) cycle
! call get_mo_two_e_integrals_complex(p1,h2,h1,mo_num,hij_cache1,mo_integrals_map)
do mm = 1, mo_num
hij_cache1(mm) = mo_bi_ortho_tc_two_e(mm,p1,h2,h1)
hji_cache1(mm) = mo_bi_ortho_tc_two_e_transp(mm,p1,h2,h1)
enddo
!!!!!!!!!! <alpha|H|psi>
do p2=1, mo_num
if(bannedOrb(p2,2)) cycle
if(banned(p1, p2, bant)) cycle ! rentable?
if(p1 == h1 .or. p2 == h2) then
call apply_particles(mask, 1,p1,2,p2, det, ok, N_int)
! call i_h_j_complex(gen, det, N_int, hij) ! need to take conjugate of this
! call i_h_j_complex(det, gen, N_int, hij)
call htilde_mu_mat_opt_bi_ortho_no_3e_both(det,gen,N_int, hij,hji)
else
phase = get_phase_bi(phasemask, 1, 2, h1, p1, h2, p2, N_int)
hij = hij_cache1(p2) * phase
hji = hji_cache1(p2) * phase
end if
if (hij == 0.d0.or.hji == 0.d0) cycle
!DIR$ LOOP COUNT AVG(4)
do k=1,N_states
mat_r(k, p1, p2) = mat_r(k, p1, p2) + coefs(k,2) * hij ! HOTSPOT
mat_l(k, p1, p2) = mat_l(k, p1, p2) + coefs(k,1) * hji ! HOTSPOT
enddo
end do
end do
else ! AA BB
p1 = p(1,sp)
p2 = p(2,sp)
do puti=1, mo_num
if(bannedOrb(puti, sp)) cycle
! call get_mo_two_e_integrals_complex(puti,p2,p1,mo_num,hij_cache1,mo_integrals_map,mo_integrals_map_2)
! call get_mo_two_e_integrals_complex(puti,p1,p2,mo_num,hij_cache2,mo_integrals_map,mo_integrals_map_2)
do mm = 1, mo_num
hij_cache1(mm) = mo_bi_ortho_tc_two_e(mm,puti,p2,p1)
hij_cache2(mm) = mo_bi_ortho_tc_two_e(mm,puti,p1,p2)
hji_cache1(mm) = mo_bi_ortho_tc_two_e_transp(mm,puti,p2,p1)
hji_cache2(mm) = mo_bi_ortho_tc_two_e_transp(mm,puti,p1,p2)
enddo
!!!!!!!!!! <alpha|H|psi>
do putj=puti+1, mo_num
if(bannedOrb(putj, sp)) cycle
if(banned(puti, putj, bant)) cycle ! rentable?
if(puti == p1 .or. putj == p2 .or. puti == p2 .or. putj == p1) then
call apply_particles(mask, sp,puti,sp,putj, det, ok, N_int)
!call i_h_j_complex(gen, det, N_int, hij) ! need to take conjugate of this
! call i_h_j_complex(det, gen, N_int, hij)
call htilde_mu_mat_opt_bi_ortho_no_3e_both(det,gen,N_int, hij,hji)
if (hij == 0.d0.or.hji == 0.d0) cycle
else
! hij = (mo_two_e_integral_complex(p1, p2, puti, putj) - mo_two_e_integral_complex(p2, p1, puti, putj))
! hij = (mo_bi_ortho_tc_two_e(p1, p2, puti, putj) - mo_bi_ortho_tc_two_e(p2, p1, puti, putj))
hij = (mo_bi_ortho_tc_two_e(puti, putj, p1, p2) - mo_bi_ortho_tc_two_e(puti, putj, p2, p1))
hji = (mo_bi_ortho_tc_two_e_transp(puti, putj, p1, p2) - mo_bi_ortho_tc_two_e_transp(puti, putj, p2, p1))
if (hij == 0.d0.or.hji == 0.d0) cycle
phase = get_phase_bi(phasemask, sp, sp, puti, p1 , putj, p2, N_int)
hij = (hij) * phase
hji = (hji) * phase
end if
!DIR$ LOOP COUNT AVG(4)
do k=1,N_states
mat_r(k, puti, putj) = mat_r(k, puti, putj) + coefs(k,2) * hij
mat_l(k, puti, putj) = mat_l(k, puti, putj) + coefs(k,1) * hji
enddo
end do
end do
end if
deallocate(hij_cache1,hij_cache2)
end

358
plugins/local/cipsi_tc_bi_ortho/get_d1_transp.irp.f Normal file
View File

@ -0,0 +1,358 @@
subroutine get_d1_transp(gen, phasemask, bannedOrb, banned, mat_l, mat_r, mask, h, p, sp, coefs)
!todo: indices should be okay for complex?
use bitmasks
implicit none
integer(bit_kind), intent(in) :: mask(N_int, 2), gen(N_int, 2)
integer(bit_kind), intent(in) :: phasemask(N_int,2)
logical, intent(in) :: bannedOrb(mo_num, 2), banned(mo_num, mo_num,2)
integer(bit_kind) :: det(N_int, 2)
double precision, intent(in) :: coefs(N_states,2)
double precision, intent(inout) :: mat_l(N_states, mo_num, mo_num)
double precision, intent(inout) :: mat_r(N_states, mo_num, mo_num)
integer, intent(in) :: h(0:2,2), p(0:4,2), sp
double precision, external :: get_phase_bi
double precision, external :: mo_two_e_integral_complex
logical :: ok
logical, allocatable :: lbanned(:,:)
integer :: puti, putj, ma, mi, s1, s2, i, i1, i2, j, istate
integer :: hfix, pfix, h1, h2, p1, p2, ib, k, l, mm
integer, parameter :: turn2(2) = (/2,1/)
integer, parameter :: turn3(2,3) = reshape((/2,3, 1,3, 1,2/), (/2,3/))
integer :: bant
double precision, allocatable :: hij_cache(:,:)
double precision :: hij, tmp_rowij(N_states, mo_num), tmp_rowij2(N_states, mo_num),phase
double precision, allocatable :: hji_cache(:,:)
double precision :: hji, tmp_rowji(N_states, mo_num), tmp_rowji2(N_states, mo_num)
! PROVIDE mo_integrals_map N_int
! print*,'in get_d1_new'
! call debug_det(gen,N_int)
! print*,'coefs',coefs(1,:)
allocate (lbanned(mo_num, 2))
allocate (hij_cache(mo_num,2))
allocate (hji_cache(mo_num,2))
lbanned = bannedOrb
do i=1, p(0,1)
lbanned(p(i,1), 1) = .true.
end do
do i=1, p(0,2)
lbanned(p(i,2), 2) = .true.
end do
ma = 1
if(p(0,2) >= 2) ma = 2
mi = turn2(ma)
bant = 1
if(sp == 3) then
!move MA
if(ma == 2) bant = 2
puti = p(1,mi)
hfix = h(1,ma)
p1 = p(1,ma)
p2 = p(2,ma)
if(.not. bannedOrb(puti, mi)) then
! call get_mo_two_e_integrals_complex(hfix,p1,p2,mo_num,hij_cache(1,1),mo_integrals_map,mo_integrals_map_2)
! call get_mo_two_e_integrals_complex(hfix,p2,p1,mo_num,hij_cache(1,2),mo_integrals_map,mo_integrals_map_2)
do mm = 1, mo_num
hij_cache(mm,1) = mo_bi_ortho_tc_two_e(mm,hfix,p1,p2)
hij_cache(mm,2) = mo_bi_ortho_tc_two_e(mm,hfix,p2,p1)
hji_cache(mm,1) = mo_bi_ortho_tc_two_e_transp(mm,hfix,p1,p2)
hji_cache(mm,2) = mo_bi_ortho_tc_two_e_transp(mm,hfix,p2,p1)
do istate = 1,N_states
tmp_rowij(istate,mm) = 0.d0
tmp_rowji(istate,mm) = 0.d0
enddo
enddo
!! <alpha|H|psi>
do putj=1, hfix-1
if(lbanned(putj, ma)) cycle
if(banned(putj, puti,bant)) cycle
hij = hij_cache(putj,1) - hij_cache(putj,2)
hji = hji_cache(putj,1) - hji_cache(putj,2)
if (hij /= 0.d0.and.hji/=0.d0) then
phase = get_phase_bi(phasemask, ma, ma, putj, p1, hfix, p2, N_int)
hij = hij * phase
hji = hji * phase
!DIR$ LOOP COUNT AVG(4)
do k=1,N_states
tmp_rowij(k,putj) = tmp_rowij(k,putj) + hij * coefs(k,2)
tmp_rowji(k,putj) = tmp_rowji(k,putj) + hji * coefs(k,1)
enddo
endif
end do
do putj=hfix+1, mo_num
if(lbanned(putj, ma)) cycle
if(banned(putj, puti,bant)) cycle
hij = hij_cache(putj,2) - hij_cache(putj,1)
hji = hji_cache(putj,2) - hji_cache(putj,1)
if (hij /= 0.d0.and.hji/=0.d0) then
phase = get_phase_bi(phasemask, ma, ma, hfix, p1, putj, p2, N_int)
hij = hij * phase
hji = hji * phase
!DIR$ LOOP COUNT AVG(4)
do k=1,N_states
tmp_rowij(k,putj) = tmp_rowij(k,putj) + hij * coefs(k,2)
tmp_rowji(k,putj) = tmp_rowji(k,putj) + hji * coefs(k,1)
enddo
endif
end do
if(ma == 1) then
mat_r(1:N_states,1:mo_num,puti) = mat_r(1:N_states,1:mo_num,puti) + tmp_rowij(1:N_states,1:mo_num)
mat_l(1:N_states,1:mo_num,puti) = mat_l(1:N_states,1:mo_num,puti) + tmp_rowji(1:N_states,1:mo_num)
else
do l=1,mo_num
!DIR$ LOOP COUNT AVG(4)
do k=1,N_states
mat_r(k,puti,l) = mat_r(k,puti,l) + tmp_rowij(k,l)
mat_l(k,puti,l) = mat_l(k,puti,l) + tmp_rowji(k,l)
enddo
enddo
end if
end if
!MOVE MI
pfix = p(1,mi)
! call get_mo_two_e_integrals_complex(hfix,pfix,p1,mo_num,hij_cache(1,1),mo_integrals_map,mo_integrals_map_2)
! call get_mo_two_e_integrals_complex(hfix,pfix,p2,mo_num,hij_cache(1,2),mo_integrals_map,mo_integrals_map_2)
do mm = 1, mo_num
do istate = 1,N_states
tmp_rowij(istate,mm) = 0.d0
tmp_rowij2(istate,mm) = 0.d0
tmp_rowji(istate,mm) = 0.d0
tmp_rowji2(istate,mm) = 0.d0
enddo
hij_cache(mm,1) = mo_bi_ortho_tc_two_e(mm,hfix,pfix,p1)
hij_cache(mm,2) = mo_bi_ortho_tc_two_e(mm,hfix,pfix,p2)
hji_cache(mm,1) = mo_bi_ortho_tc_two_e_transp(mm,hfix,pfix,p1)
hji_cache(mm,2) = mo_bi_ortho_tc_two_e_transp(mm,hfix,pfix,p2)
enddo
putj = p1
!! <alpha|H|psi>
do puti=1,mo_num !HOT
if(lbanned(puti,mi)) cycle
!p1 fixed
putj = p1
if(.not. banned(putj,puti,bant)) then
hij = hij_cache(puti,2)
hji = hji_cache(puti,2)
if (hij /= 0.d0.and.hji/=0.d0) then
phase = get_phase_bi(phasemask, ma, mi, hfix, p2, puti, pfix, N_int)
hij = hij * phase
hji = hji * phase
!DIR$ LOOP COUNT AVG(4)
do k=1,N_states
tmp_rowij(k,puti) = tmp_rowij(k,puti) + hij * coefs(k,2)
tmp_rowji(k,puti) = tmp_rowji(k,puti) + hji * coefs(k,1)
enddo
endif
end if
!
putj = p2
if(.not. banned(putj,puti,bant)) then
hij = hij_cache(puti,1)
hji = hji_cache(puti,1)
if (hij /= 0.d0.and.hji/=0.d0) then
phase = get_phase_bi(phasemask, ma, mi, hfix, p1, puti, pfix, N_int)
hij = hij * phase
hji = hji * phase
do k=1,N_states
tmp_rowij2(k,puti) = tmp_rowij2(k,puti) + hij * coefs(k,2)
tmp_rowji2(k,puti) = tmp_rowji2(k,puti) + hji * coefs(k,1)
enddo
endif
end if
end do
if(mi == 1) then
mat_r(:,:,p1) = mat_r(:,:,p1) + tmp_rowij(:,:)
mat_r(:,:,p2) = mat_r(:,:,p2) + tmp_rowij2(:,:)
mat_l(:,:,p1) = mat_l(:,:,p1) + tmp_rowji(:,:)
mat_l(:,:,p2) = mat_l(:,:,p2) + tmp_rowji2(:,:)
else
do l=1,mo_num
!DIR$ LOOP COUNT AVG(4)
do k=1,N_states
mat_r(k,p1,l) = mat_r(k,p1,l) + tmp_rowij(k,l)
mat_r(k,p2,l) = mat_r(k,p2,l) + tmp_rowij2(k,l)
mat_l(k,p1,l) = mat_l(k,p1,l) + tmp_rowji(k,l)
mat_l(k,p2,l) = mat_l(k,p2,l) + tmp_rowji2(k,l)
enddo
enddo
end if
else ! sp /= 3
if(p(0,ma) == 3) then
do i=1,3
hfix = h(1,ma)
puti = p(i, ma)
p1 = p(turn3(1,i), ma)
p2 = p(turn3(2,i), ma)
! call get_mo_two_e_integrals_complex(hfix,p1,p2,mo_num,hij_cache(1,1),mo_integrals_map,mo_integrals_map_2)
! call get_mo_two_e_integrals_complex(hfix,p2,p1,mo_num,hij_cache(1,2),mo_integrals_map,mo_integrals_map_2)
do mm = 1, mo_num
hij_cache(mm,1) = mo_bi_ortho_tc_two_e(mm,hfix,p1,p2)
hij_cache(mm,2) = mo_bi_ortho_tc_two_e(mm,hfix,p2,p1)
hji_cache(mm,1) = mo_bi_ortho_tc_two_e_transp(mm,hfix,p1,p2)
hji_cache(mm,2) = mo_bi_ortho_tc_two_e_transp(mm,hfix,p2,p1)
do istate = 1, N_states
tmp_rowij(istate,mm) = 0.d0
tmp_rowji(istate,mm) = 0.d0
enddo
enddo
!! <alpha|H|psi>
do putj=1,hfix-1
if(banned(putj,puti,1)) cycle
if(lbanned(putj,ma)) cycle
hij = hij_cache(putj,1) - hij_cache(putj,2)
hji = hji_cache(putj,1) - hji_cache(putj,2)
if (hij /= 0.d0.and.hji/=0.d0) then
phase = get_phase_bi(phasemask, ma, ma, putj, p1, hfix, p2, N_int)
hij = hij * phase
hji = hji * phase
tmp_rowij(:,putj) = tmp_rowij(:,putj) + hij * coefs(:,2)
tmp_rowji(:,putj) = tmp_rowji(:,putj) + hji * coefs(:,1)
endif
end do
do putj=hfix+1,mo_num
if(banned(putj,puti,1)) cycle
if(lbanned(putj,ma)) cycle
hij = hij_cache(putj,2) - hij_cache(putj,1)
hji = hji_cache(putj,2) - hji_cache(putj,1)
if (hij /= 0.d0.and.hji/=0.d0) then
phase = get_phase_bi(phasemask, ma, ma, hfix, p1, putj, p2, N_int)
hij = hij * phase
hji = hji * phase
tmp_rowij(:,putj) = tmp_rowij(:,putj) + hij * coefs(:,2)
tmp_rowji(:,putj) = tmp_rowji(:,putj) + hji * coefs(:,1)
endif
end do
mat_r(:, :puti-1, puti) = mat_r(:, :puti-1, puti) + tmp_rowij(:,:puti-1)
mat_l(:, :puti-1, puti) = mat_l(:, :puti-1, puti) + tmp_rowji(:,:puti-1)
do l=puti,mo_num
!DIR$ LOOP COUNT AVG(4)
do k=1,N_states
mat_r(k, puti, l) = mat_r(k, puti,l) + tmp_rowij(k,l)
mat_l(k, puti, l) = mat_l(k, puti,l) + tmp_rowji(k,l)
enddo
enddo
end do
else
hfix = h(1,mi)
pfix = p(1,mi)
p1 = p(1,ma)
p2 = p(2,ma)
! call get_mo_two_e_integrals_complex(hfix,p1,pfix,mo_num,hij_cache(1,1),mo_integrals_map,mo_integrals_map_2)
! call get_mo_two_e_integrals_complex(hfix,p2,pfix,mo_num,hij_cache(1,2),mo_integrals_map,mo_integrals_map_2)
do mm = 1, mo_num
hij_cache(mm,1) = mo_bi_ortho_tc_two_e(mm,hfix,p1,pfix)
hij_cache(mm,2) = mo_bi_ortho_tc_two_e(mm,hfix,p2,pfix)
hji_cache(mm,1) = mo_bi_ortho_tc_two_e_transp(mm,hfix,p1,pfix)
hji_cache(mm,2) = mo_bi_ortho_tc_two_e_transp(mm,hfix,p2,pfix)
do istate = 1,N_states
tmp_rowij (istate,mm) = 0.d0
tmp_rowij2(istate,mm) = 0.d0
tmp_rowji (istate,mm) = 0.d0
tmp_rowji2(istate,mm) = 0.d0
enddo
enddo
putj = p2
!! <alpha|H|psi>
do puti=1,mo_num
if(lbanned(puti,ma)) cycle
putj = p2
if(.not. banned(puti,putj,1)) then
hij = hij_cache(puti,1)
hji = hji_cache(puti,1)
if (hij /= 0.d0.and.hji/=0.d0) then
phase = get_phase_bi(phasemask, mi, ma, hfix, pfix, puti, p1, N_int)
hij = hij * phase
hji = hji * phase
!DIR$ LOOP COUNT AVG(4)
do k=1,N_states
tmp_rowij(k,puti) = tmp_rowij(k,puti) + hij * coefs(k,2)
tmp_rowji(k,puti) = tmp_rowji(k,puti) + hji * coefs(k,1)
enddo
endif
end if
putj = p1
if(.not. banned(puti,putj,1)) then
hij = hij_cache(puti,2)
hji = hji_cache(puti,2)
if (hij /= 0.d0.and.hji/=0.d0) then
phase = get_phase_bi(phasemask, mi, ma, hfix, pfix, puti, p2, N_int)
hij = hij * phase
hji = hji * phase
do k=1,N_states
tmp_rowij2(k,puti) = tmp_rowij2(k,puti) + hij * coefs(k,2)
tmp_rowji2(k,puti) = tmp_rowji2(k,puti) + hji * coefs(k,1)
enddo
endif
end if
end do
mat_r(:,:p2-1,p2) = mat_r(:,:p2-1,p2) + tmp_rowij(:,:p2-1)
mat_l(:,:p2-1,p2) = mat_l(:,:p2-1,p2) + tmp_rowji(:,:p2-1)
do l=p2,mo_num
!DIR$ LOOP COUNT AVG(4)
do k=1,N_states
mat_r(k,p2,l) = mat_r(k,p2,l) + tmp_rowij(k,l)
mat_l(k,p2,l) = mat_l(k,p2,l) + tmp_rowji(k,l)
enddo
enddo
mat_r(:,:p1-1,p1) = mat_r(:,:p1-1,p1) + tmp_rowij2(:,:p1-1)
mat_l(:,:p1-1,p1) = mat_l(:,:p1-1,p1) + tmp_rowji2(:,:p1-1)
do l=p1,mo_num
!DIR$ LOOP COUNT AVG(4)
do k=1,N_states
mat_r(k,p1,l) = mat_r(k,p1,l) + tmp_rowij2(k,l)
mat_l(k,p1,l) = mat_l(k,p1,l) + tmp_rowji2(k,l)
enddo
enddo
end if
end if
deallocate(lbanned,hij_cache, hji_cache)
!! MONO
if(sp == 3) then
s1 = 1
s2 = 2
else
s1 = sp
s2 = sp
end if
do i1=1,p(0,s1)
ib = 1
if(s1 == s2) ib = i1+1
do i2=ib,p(0,s2)
p1 = p(i1,s1)
p2 = p(i2,s2)
if(bannedOrb(p1, s1) .or. bannedOrb(p2, s2) .or. banned(p1, p2, 1)) cycle
call apply_particles(mask, s1, p1, s2, p2, det, ok, N_int)
! gen is a selector; mask is ionized generator; det is alpha
! hij is contribution to <psi|H|alpha>
! call i_h_j_complex(gen, det, N_int, hij)
call htilde_mu_mat_opt_bi_ortho_no_3e_both(det, gen, N_int, hij,hji)
! call htilde_mu_mat_opt_bi_ortho_no_3e(gen, det, N_int, hji)
!DIR$ LOOP COUNT AVG(4)
do k=1,N_states
! take conjugate to get contribution to <alpha|H|psi> instead of <psi|H|alpha>
! mat_r(k, p1, p2) = mat_r(k, p1, p2) + coefs(k,1) * dconjg(hij)
mat_r(k, p1, p2) = mat_r(k, p1, p2) + coefs(k,2) * hij
mat_l(k, p1, p2) = mat_l(k, p1, p2) + coefs(k,1) * hji
enddo
end do
end do
end

3
plugins/local/cipsi_tc_bi_ortho/get_d2_good.irp.f
View File

@ -25,9 +25,6 @@ subroutine get_d2_new(gen, phasemask, bannedOrb, banned, mat_l, mat_r, mask, h,
integer :: bant
bant = 1
! print*, 'in get_d2_new'
! call debug_det(gen,N_int)
! print*,'coefs',coefs(1,:)
tip = p(0,1) * p(0,2) ! number of alpha particles times number of beta particles

235
plugins/local/cipsi_tc_bi_ortho/get_d2_transp.irp.f Normal file
View File

@ -0,0 +1,235 @@
subroutine get_d2_new_transp(gen, phasemask, bannedOrb, banned, mat_l, mat_r, mask, h, p, sp, coefs)
!todo: indices/conjg should be correct for complex
use bitmasks
implicit none
integer(bit_kind), intent(in) :: mask(N_int, 2), gen(N_int, 2)
integer(bit_kind), intent(in) :: phasemask(N_int,2)
logical, intent(in) :: bannedOrb(mo_num, 2), banned(mo_num, mo_num,2)
double precision, intent(in) :: coefs(N_states,2)
double precision, intent(inout) :: mat_r(N_states, mo_num, mo_num)
double precision, intent(inout) :: mat_l(N_states, mo_num, mo_num)
integer, intent(in) :: h(0:2,2), p(0:4,2), sp
double precision, external :: get_phase_bi
integer :: i, j, k, tip, ma, mi, puti, putj
integer :: h1, h2, p1, p2, i1, i2
double precision :: phase
double precision :: hij,hji
integer, parameter:: turn2d(2,3,4) = reshape((/0,0, 0,0, 0,0, 3,4, 0,0, 0,0, 2,4, 1,4, 0,0, 2,3, 1,3, 1,2 /), (/2,3,4/))
integer, parameter :: turn2(2) = (/2, 1/)
integer, parameter :: turn3(2,3) = reshape((/2,3, 1,3, 1,2/), (/2,3/))
integer :: bant
bant = 1
tip = p(0,1) * p(0,2) ! number of alpha particles times number of beta particles
ma = sp !1:(alpha,alpha); 2:(b,b); 3:(a,b)
if(p(0,1) > p(0,2)) ma = 1 ! more alpha particles than beta particles
if(p(0,1) < p(0,2)) ma = 2 ! fewer alpha particles than beta particles
mi = mod(ma, 2) + 1
if(sp == 3) then ! if one alpha and one beta xhole
!(where xholes refer to the ionizations from the generator, not the holes occupied in the ionized generator)
if(ma == 2) bant = 2 ! if more beta particles than alpha particles
if(tip == 3) then ! if 3 of one particle spin and 1 of the other particle spin
puti = p(1, mi)
if(bannedOrb(puti, mi)) return
h1 = h(1, ma)
h2 = h(2, ma)
!! <alpha|H|psi>
do i = 1, 3 ! loop over all 3 combinations of 2 particles with spin ma
putj = p(i, ma)
if(banned(putj,puti,bant)) cycle
i1 = turn3(1,i)
i2 = turn3(2,i)
p1 = p(i1, ma)
p2 = p(i2, ma)
! |G> = |psi_{gen,i}>
! |G'> = a_{x1} a_{x2} |G>
! |alpha> = a_{puti}^{\dagger} a_{putj}^{\dagger} |G'>
! |alpha> = t_{x1,x2}^{puti,putj} |G>
! hij = <psi_{selectors,i}|H|alpha>
! |alpha> = t_{p1,p2}^{h1,h2}|psi_{selectors,i}>
!todo: <i|H|j> = (<h1,h2|p1,p2> - <h1,h2|p2,p1>) * phase
! <psi|H|j> += dconjg(c_i) * <i|H|j>
! <j|H|i> = (<p1,p2|h1,h2> - <p2,p1|h1,h2>) * phase
! <j|H|psi> += <j|H|i> * c_i
!!!!!!!!!!!!! WARNING !!!!!!!!!!!!!!!!
! take the transpose of what's written above because later use the complex conjugate
! hij = mo_bi_ortho_tc_two_e(h1, h2, p1, p2) - mo_bi_ortho_tc_two_e( h1, h2, p2, p1)
! hji = mo_bi_ortho_tc_two_e_transp(h1, h2, p1, p2) - mo_bi_ortho_tc_two_e_transp( h1, h2, p2, p1)
hij = mo_bi_ortho_tc_two_e_transp(p1, p2,h1, h2) - mo_bi_ortho_tc_two_e_transp( p1, p2, h2, h1)
hji = mo_bi_ortho_tc_two_e(p1, p2, h1, h2) - mo_bi_ortho_tc_two_e( p1, p2, h2, h1)
if (hij == 0.d0.or.hji==0.d0) cycle
! take conjugate to get contribution to <alpha|H|psi> instead of <psi|H|alpha>
! hij = dconjg(hij) * get_phase_bi(phasemask, ma, ma, h1, p1, h2, p2, N_int)
phase = get_phase_bi(phasemask, ma, ma, h1, p1, h2, p2, N_int)
hij = hij * phase
hji = hji * phase
if(ma == 1) then ! if particle spins are (alpha,alpha,alpha,beta), then puti is beta and putj is alpha
!DIR$ LOOP COUNT AVG(4)
do k=1,N_states
mat_r(k, putj, puti) = mat_r(k, putj, puti) + coefs(k,2) * hij
mat_l(k, putj, puti) = mat_l(k, putj, puti) + coefs(k,1) * hji
enddo
else ! if particle spins are (beta,beta,beta,alpha), then puti is alpha and putj is beta
!DIR$ LOOP COUNT AVG(4)
do k=1,N_states
mat_r(k, puti, putj) = mat_r(k, puti, putj) + coefs(k,2) * hij
mat_l(k, puti, putj) = mat_l(k, puti, putj) + coefs(k,1) * hji
enddo
end if
end do
else ! if 2 alpha and 2 beta particles
h1 = h(1,1)
h2 = h(1,2)
!! <alpha|H|psi>
do j = 1,2 ! loop over all 4 combinations of one alpha and one beta particle
putj = p(j, 2)
if(bannedOrb(putj, 2)) cycle
p2 = p(turn2(j), 2)
do i = 1,2
puti = p(i, 1)
if(banned(puti,putj,bant) .or. bannedOrb(puti,1)) cycle
p1 = p(turn2(i), 1)
! hij = <psi_{selectors,i}|H|alpha>
! hij = mo_bi_ortho_tc_two_e(p1, p2, h1, h2)
!!!!!!!!!!!!! WARNING !!!!!!!!!!!!!!!!
! take the transpose of what's written above because later use the complex conjugate
! hij = mo_bi_ortho_tc_two_e(h1, h2, p1, p2 )
! hji = mo_bi_ortho_tc_two_e_transp(h1, h2, p1, p2 )
hij = mo_bi_ortho_tc_two_e_transp(p1, p2 ,h1, h2 )
hji = mo_bi_ortho_tc_two_e( p1, p2, h1, h2)
if (hij /= 0.d0.or.hji==0.d0) then
! take conjugate to get contribution to <alpha|H|psi> instead of <psi|H|alpha>
! hij = dconjg(hij) * get_phase_bi(phasemask, 1, 2, h1, p1, h2, p2, N_int)
phase = get_phase_bi(phasemask, 1, 2, h1, p1, h2, p2, N_int)
hij = hij * phase
hji = hji * phase
!DIR$ LOOP COUNT AVG(4)
do k=1,N_states
mat_r(k, puti, putj) = mat_r(k, puti, putj) + coefs(k,2) * hij
mat_l(k, puti, putj) = mat_l(k, puti, putj) + coefs(k,1) * hji
enddo
endif
end do
end do
end if
else ! if holes are (a,a) or (b,b)
if(tip == 0) then ! if particles are (a,a,a,a) or (b,b,b,b)
h1 = h(1, ma)
h2 = h(2, ma)
!! <alpha|H|psi>
do i=1,3
puti = p(i, ma)
if(bannedOrb(puti,ma)) cycle
do j=i+1,4
putj = p(j, ma)
if(bannedOrb(putj,ma)) cycle
if(banned(puti,putj,1)) cycle
i1 = turn2d(1, i, j)
i2 = turn2d(2, i, j)
p1 = p(i1, ma)
p2 = p(i2, ma)
! hij = mo_bi_ortho_tc_two_e(p1, p2, h1, h2) - mo_bi_ortho_tc_two_e(p2,p1, h1, h2)
!!!!!!!!!!!!! WARNING !!!!!!!!!!!!!!!!
! take the transpose of what's written above because later use the complex conjugate
hij = mo_bi_ortho_tc_two_e_transp(p1, p2, h1, h2) - mo_bi_ortho_tc_two_e_transp(p1, p2, h2,h1 )
hji = mo_bi_ortho_tc_two_e(p1, p2, h1, h2) - mo_bi_ortho_tc_two_e(p1, p2, h2,h1 )
if (hij == 0.d0.or.hji == 0.d0) cycle
! take conjugate to get contribution to <alpha|H|psi> instead of <psi|H|alpha>
! hij = dconjg(hij) * get_phase_bi(phasemask, ma, ma, h1, p1, h2, p2, N_int)
phase = get_phase_bi(phasemask, ma, ma, h1, p1, h2, p2, N_int)
hij = hij * phase
hji = hji * phase
!DIR$ LOOP COUNT AVG(4)
do k=1,N_states
mat_r(k, puti, putj) = mat_r(k, puti, putj) +coefs(k,2) * hij
mat_l(k, puti, putj) = mat_l(k, puti, putj) +coefs(k,1) * hji
enddo
end do
end do
else if(tip == 3) then ! if particles are (a,a,a,b) (ma=1,mi=2) or (a,b,b,b) (ma=2,mi=1)
h1 = h(1, mi)
h2 = h(1, ma)
p1 = p(1, mi)
!! <alpha|H|psi>
do i=1,3
puti = p(turn3(1,i), ma)
if(bannedOrb(puti,ma)) cycle
putj = p(turn3(2,i), ma)
if(bannedOrb(putj,ma)) cycle
if(banned(puti,putj,1)) cycle
p2 = p(i, ma)
! hij = mo_bi_ortho_tc_two_e(p1, p2, h1, h2)
!!!!!!!!!!!!! WARNING !!!!!!!!!!!!!!!!
! take the transpose of what's written above because later use the complex conjugate
hij = mo_bi_ortho_tc_two_e_transp(p1, p2 ,h1, h2)
hji = mo_bi_ortho_tc_two_e(p1, p2,h1, h2 )
if (hij == 0.d0) cycle
! take conjugate to get contribution to <alpha|H|psi> instead of <psi|H|alpha>
! hij = dconjg(hij) * get_phase_bi(phasemask, mi, ma, h1, p1, h2, p2, N_int)
phase = get_phase_bi(phasemask, mi, ma, h1, p1, h2, p2, N_int)
hij = hij * phase
hji = hji * phase
if (puti < putj) then
!DIR$ LOOP COUNT AVG(4)
do k=1,N_states
mat_r(k, puti, putj) = mat_r(k, puti, putj) + coefs(k,2) * hij
mat_l(k, puti, putj) = mat_l(k, puti, putj) + coefs(k,1) * hji
enddo
else
!DIR$ LOOP COUNT AVG(4)
do k=1,N_states
mat_r(k, putj, puti) = mat_r(k, putj, puti) + coefs(k,2) * hij
mat_l(k, putj, puti) = mat_l(k, putj, puti) + coefs(k,1) * hji
enddo
endif
end do
else ! tip == 4 (a,a,b,b)
puti = p(1, sp)
putj = p(2, sp)
if(.not. banned(puti,putj,1)) then
p1 = p(1, mi)
p2 = p(2, mi)
h1 = h(1, mi)
h2 = h(2, mi)
!! <alpha|H|psi>
! hij = (mo_bi_ortho_tc_two_e(p1, p2, h1, h2) - mo_bi_ortho_tc_two_e(p2,p1, h1, h2))
!!!!!!!!!!!!! WARNING !!!!!!!!!!!!!!!!
! take the transpose of what's written above because later use the complex conjugate
hij = (mo_bi_ortho_tc_two_e_transp(p1, p2,h1, h2) - mo_bi_ortho_tc_two_e_transp(p2,p1,h1, h2))
hji = (mo_bi_ortho_tc_two_e(p1, p2,h1, h2) - mo_bi_ortho_tc_two_e(p2,p1,h1, h2))
if (hij /= 0.d0.or.hji==0.d0) then
! take conjugate to get contribution to <alpha|H|psi> instead of <psi|H|alpha>
! hij = dconjg(hij) * get_phase_bi(phasemask, mi, mi, h1, p1, h2, p2, N_int)
phase = get_phase_bi(phasemask, mi, mi, h1, p1, h2, p2, N_int)
hij = hij * phase
hji = hji* phase
!DIR$ LOOP COUNT AVG(4)
do k=1,N_states
mat_r(k, puti, putj) = mat_r(k, puti, putj) + coefs(k,2) * hij
mat_l(k, puti, putj) = mat_l(k, puti, putj) + coefs(k,1) * hji
enddo
end if
end if
end if
end if
end

4
plugins/local/cipsi_tc_bi_ortho/pt2.irp.f
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@ -65,8 +65,12 @@ subroutine tc_pt2
call pt2_dealloc(pt2_data_err)
call pt2_alloc(pt2_data, N_states)
call pt2_alloc(pt2_data_err, N_states)
if(transpose_two_e_int)then
provide mo_bi_ortho_tc_two_e_transp tc_2e_3idx_coulomb_integrals_transp
endif
call ZMQ_pt2(E_tc, pt2_data, pt2_data_err, relative_error,0) ! Stochastic PT2 and selection
call diagonalize_CI_tc_bi_ortho(ndet, E_tc,norm,pt2_data,print_pt2)
call print_summary_tc(psi_energy_with_nucl_rep, pt2_data, pt2_data_err, N_det, N_configuration, N_states, psi_s2)
end

96
plugins/local/cipsi_tc_bi_ortho/selection.irp.f
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@ -636,10 +636,7 @@ subroutine splash_pq(mask, sp, det, i_gen, N_sel, bannedOrb, banned, mat, intere
negMask(i,2) = not(mask(i,2))
end do
! print*,'in selection '
do i = 1, N_sel
! call debug_det(det(1,1,i),N_int)
! print*,i,dabs(psi_selectors_coef_transp_tc(1,2,i) * psi_selectors_coef_transp_tc(1,1,i))
if(interesting(i) < 0) then
stop 'prefetch interesting(i) and det(i)'
endif
@ -691,12 +688,24 @@ subroutine splash_pq(mask, sp, det, i_gen, N_sel, bannedOrb, banned, mat, intere
call get_mask_phase(psi_det_sorted_tc(1,1,interesting(i)), phasemask,N_int)
if(nt == 4) then
call get_d2_new(det(1,1,i), phasemask, bannedOrb, banned, mat_l, mat_r, mask, h, p, sp, psi_selectors_coef_transp_tc(1, 1, interesting(i)))
if(transpose_two_e_int)then
call get_d2_new_transp(det(1,1,i), phasemask, bannedOrb, banned, mat_l, mat_r, mask, h, p, sp, psi_selectors_coef_transp_tc(1, 1, interesting(i)))
else
call get_d2_new (det(1,1,i), phasemask, bannedOrb, banned, mat_l, mat_r, mask, h, p, sp, psi_selectors_coef_transp_tc(1, 1, interesting(i)))
endif
elseif(nt == 3) then
call get_d1_new(det(1,1,i), phasemask, bannedOrb, banned, mat_l, mat_r, mask, h, p, sp, psi_selectors_coef_transp_tc(1, 1, interesting(i)))
if(transpose_two_e_int)then
call get_d1_transp(det(1,1,i), phasemask, bannedOrb, banned, mat_l, mat_r, mask, h, p, sp, psi_selectors_coef_transp_tc(1, 1, interesting(i)))
else
call get_d1_new (det(1,1,i), phasemask, bannedOrb, banned, mat_l, mat_r, mask, h, p, sp, psi_selectors_coef_transp_tc(1, 1, interesting(i)))
endif
else
if(transpose_two_e_int)then
call get_d0_transp (det(1,1,i), phasemask, bannedOrb, banned, mat_l, mat_r, mask, h, p, sp, psi_selectors_coef_transp_tc(1, 1, interesting(i)))
else
call get_d0_new (det(1,1,i), phasemask, bannedOrb, banned, mat_l, mat_r, mask, h, p, sp, psi_selectors_coef_transp_tc(1, 1, interesting(i)))
endif
endif
elseif(nt == 4) then
call bitstring_to_list_in_selection(mobMask(1,1), p(1,1), p(0,1), N_int)
call bitstring_to_list_in_selection(mobMask(1,2), p(1,2), p(0,2), N_int)
@ -887,79 +896,11 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
call diag_htilde_mu_mat_fock_bi_ortho(N_int, det, hmono, htwoe, hthree, hii)
do istate = 1,N_states
delta_E = E0(istate) - Hii + E_shift
double precision :: alpha_h_psi_tmp, psi_h_alpha_tmp, error
if(debug_tc_pt2 == 1)then !! Using the old version
psi_h_alpha = 0.d0
alpha_h_psi = 0.d0
do iii = 1, N_det_selectors
call htilde_mu_mat_bi_ortho_tot_slow(psi_selectors(1,1,iii), det, N_int, i_h_alpha)
call htilde_mu_mat_bi_ortho_tot_slow(det, psi_selectors(1,1,iii), N_int, alpha_h_i)
call get_excitation_degree(psi_selectors(1,1,iii), det,degree,N_int)
if(degree == 0)then
print*,'problem !!!'
print*,'a determinant is already in the wave function !!'
print*,'it corresponds to the selector number ',iii
call debug_det(det,N_int)
stop
endif
! call htilde_mu_mat_opt_bi_ortho_no_3e(psi_selectors(1,1,iii), det, N_int, i_h_alpha)
! call htilde_mu_mat_opt_bi_ortho_no_3e(det, psi_selectors(1,1,iii), N_int, alpha_h_i)
psi_h_alpha += i_h_alpha * psi_selectors_coef_tc(iii,2,1) ! left function
alpha_h_psi += alpha_h_i * psi_selectors_coef_tc(iii,1,1) ! right function
enddo
else if(debug_tc_pt2 == 2)then !! debugging the new version
! psi_h_alpha_tmp = 0.d0
! alpha_h_psi_tmp = 0.d0
! do iii = 1, N_det_selectors ! old version
! call htilde_mu_mat_opt_bi_ortho_no_3e(psi_selectors(1,1,iii), det, N_int, i_h_alpha)
! call htilde_mu_mat_opt_bi_ortho_no_3e(det, psi_selectors(1,1,iii), N_int, alpha_h_i)
! psi_h_alpha_tmp += i_h_alpha * psi_selectors_coef_tc(iii,1,1) ! left function
! alpha_h_psi_tmp += alpha_h_i * psi_selectors_coef_tc(iii,2,1) ! right function
! enddo
psi_h_alpha_tmp = mat_l(istate, p1, p2) ! new version
alpha_h_psi_tmp = mat_r(istate, p1, p2) ! new version
psi_h_alpha = 0.d0
alpha_h_psi = 0.d0
do iii = 1, N_det ! old version
call htilde_mu_mat_opt_bi_ortho_no_3e(psi_det(1,1,iii), det, N_int, i_h_alpha)
call htilde_mu_mat_opt_bi_ortho_no_3e(det, psi_det(1,1,iii), N_int, alpha_h_i)
psi_h_alpha += i_h_alpha * psi_l_coef_bi_ortho(iii,1) ! left function
alpha_h_psi += alpha_h_i * psi_r_coef_bi_ortho(iii,1) ! right function
enddo
if(dabs(psi_h_alpha*alpha_h_psi/delta_E).gt.1.d-10)then
error = dabs(psi_h_alpha * alpha_h_psi - psi_h_alpha_tmp * alpha_h_psi_tmp)/dabs(psi_h_alpha * alpha_h_psi)
if(error.gt.1.d-2)then
call debug_det(det, N_int)
print*,'error =',error,psi_h_alpha * alpha_h_psi/delta_E,psi_h_alpha_tmp * alpha_h_psi_tmp/delta_E
print*,psi_h_alpha , alpha_h_psi
print*,psi_h_alpha_tmp , alpha_h_psi_tmp
print*,'selectors '
do iii = 1, N_det_selectors ! old version
print*,'iii',iii,psi_selectors_coef_tc(iii,1,1),psi_selectors_coef_tc(iii,2,1)
call htilde_mu_mat_opt_bi_ortho_no_3e(psi_selectors(1,1,iii), det, N_int, i_h_alpha)
call htilde_mu_mat_opt_bi_ortho_no_3e(det, psi_selectors(1,1,iii), N_int, alpha_h_i)
print*,i_h_alpha,alpha_h_i
call debug_det(psi_selectors(1,1,iii),N_int)
enddo
! print*,'psi_det '
! do iii = 1, N_det! old version
! print*,'iii',iii,psi_l_coef_bi_ortho(iii,1),psi_r_coef_bi_ortho(iii,1)
! call debug_det(psi_det(1,1,iii),N_int)
! enddo
stop
endif
endif
else
psi_h_alpha = mat_l(istate, p1, p2)
alpha_h_psi = mat_r(istate, p1, p2)
endif
val = 4.d0 * psi_h_alpha * alpha_h_psi
tmp = dsqrt(delta_E * delta_E + val)
! if (delta_E < 0.d0) then
! tmp = -tmp
! endif
e_pert(istate) = 0.25 * val / delta_E
! e_pert(istate) = 0.5d0 * (tmp - delta_E)
if(dsqrt(tmp).gt.1.d-4.and.dabs(psi_h_alpha).gt.1.d-4)then
coef(istate) = e_pert(istate) / psi_h_alpha
else
@ -976,15 +917,6 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
if(e_pert(istate).gt.0.d0)e_pert(istate)=0.d0
endif
! if(selection_tc == 1 )then
! if(e_pert(istate).lt.0.d0)then
! e_pert(istate) = 0.d0
! endif
! else if(selection_tc == -1)then
! if(e_pert(istate).gt.0.d0)then
! e_pert(istate) = 0.d0
! endif
! endif
enddo

36
plugins/local/cipsi_tc_bi_ortho/stochastic_cipsi.irp.f
View File

@ -1,4 +1,36 @@
! ---
subroutine run_pouet
BEGIN_DOC
! Selected Full Configuration Interaction with Stochastic selection and PT2.
END_DOC
use selection_types
implicit none
integer :: i, j, k, ndet
integer :: to_select
logical :: has
type(pt2_type) :: pt2_data, pt2_data_err
double precision :: rss
double precision :: correlation_energy_ratio
double precision :: hf_energy_ref
double precision :: relative_error
double precision, allocatable :: zeros(:),E_tc(:), norm(:)
logical, external :: qp_stop
double precision, external :: memory_of_double
PROVIDE mo_l_coef mo_r_coef
PROVIDE H_apply_buffer_allocated distributed_davidson
print*, ' Diagonal elements of the Fock matrix '
do i = 1, mo_num
write(*,*) i, Fock_matrix_tc_mo_tot(i,i)
enddo
end
! ---
subroutine run_stochastic_cipsi
@ -88,6 +120,9 @@ subroutine run_stochastic_cipsi
call pt2_dealloc(pt2_data_err)
call pt2_alloc(pt2_data, N_states)
call pt2_alloc(pt2_data_err, N_states)
if(transpose_two_e_int)then
provide mo_bi_ortho_tc_two_e_transp tc_2e_3idx_coulomb_integrals_transp
endif
call ZMQ_pt2(E_tc, pt2_data, pt2_data_err, relative_error,to_select) ! Stochastic PT2 and selection
! stop
@ -120,6 +155,7 @@ subroutine run_stochastic_cipsi
call pt2_alloc(pt2_data_err, N_states)
call ZMQ_pt2(E_tc, pt2_data, pt2_data_err, relative_error,0) ! Stochastic PT2 and selection
call diagonalize_CI_tc_bi_ortho(ndet, E_tc,norm)
call print_summary_tc(psi_energy_with_nucl_rep, pt2_data, pt2_data_err, N_det, N_configuration, N_states, psi_s2)
call pt2_dealloc(pt2_data)
call pt2_dealloc(pt2_data_err)

16
plugins/local/fci_tc_bi/fci_tc_bi_ortho.irp.f
View File

@ -65,7 +65,15 @@ subroutine run_cipsi_tc()
if (.not. is_zmq_slave) then
if(.True.)then! DO NOT REMOVE THE IF(.TRUE.) !!
! this has to be provided before mo_bi_ortho_tc_two_e to avoid twice the computation of ao_two_e_tc_tot
PROVIDE Fock_matrix_tc_mo_tot
! because Fock_matrix_tc_mo_tot depends on ao_two_e_tc_tot
! and that mo_bi_ortho_tc_two_e erase ao_two_e_tc_tot after being provided
endif
if(.True.)then ! DO NOT REMOVE THE IF(.TRUE.) !!
PROVIDE psi_det psi_coef mo_bi_ortho_tc_two_e mo_bi_ortho_tc_one_e
endif
if((elec_alpha_num+elec_beta_num) .ge. 3) then
if(three_body_h_tc) then
@ -90,8 +98,16 @@ subroutine run_cipsi_tc()
call json_close
else
if(.True.)then! DO NOT REMOVE THE IF(.TRUE.) !!
! this has to be provided before mo_bi_ortho_tc_two_e to avoid twice the computation of ao_two_e_tc_tot
PROVIDE Fock_matrix_tc_mo_tot
! because Fock_matrix_tc_mo_tot depends on ao_two_e_tc_tot
! and that mo_bi_ortho_tc_two_e erase ao_two_e_tc_tot after being provided
endif
if(.True.)then! DO NOT REMOVE THE IF(.TRUE.) !!
PROVIDE mo_bi_ortho_tc_one_e mo_bi_ortho_tc_two_e pt2_min_parallel_tasks
endif
if((elec_alpha_num+elec_beta_num) .ge. 3) then
if(three_body_h_tc) then

2
plugins/local/fci_tc_bi/pt2_tc.irp.f
View File

@ -13,6 +13,8 @@ program tc_pt2_prog
pruning = -1.d0
touch pruning
read_wf = .True.
touch read_wf
! pt2_relative_error = 0.01d0
! touch pt2_relative_error

2
plugins/local/gpu_intel/LIB Normal file
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@ -0,0 +1,2 @@
-ltbb -lsycl -lmkl_sycl -lgpu -limf -lintlc -lstdc++

1
plugins/local/gpu_intel/NEED Normal file
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@ -0,0 +1 @@

8
plugins/local/gpu_intel/README.rst Normal file
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@ -0,0 +1,8 @@
=========
gpu_intel
=========
Intel implementation of GPU routines. Uses MKL and SYCL.
```bash
icpx -fsycl gpu.cxx -c -qmkl=sequential
```

177
plugins/local/gpu_intel/gpu.sycl Normal file
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@ -0,0 +1,177 @@
#include <CL/sycl.hpp>
#include <cassert>
#include <limits>
#include <oneapi/mkl/blas.hpp>
extern "C" {
/* Generic functions */
int gpu_ndevices() {
return 1;
}
void gpu_set_device(int32_t igpu) {
}
/* Allocation functions */
void gpu_allocate(void** ptr, int64_t size) {
auto queue = sycl::queue(sycl::default_selector_v);
try {
*ptr = sycl::malloc_shared(size, queue);
assert(*ptr != nullptr);
} catch (const sycl::exception& e) {
std::cerr << "SYCL exception caught: " << e.what() << std::endl;
*ptr = nullptr; // If allocation fails, set pointer to nullptr
}
}
void gpu_deallocate(void** ptr) {
assert(*ptr != nullptr);
sycl::free(*ptr, sycl::queue(sycl::default_selector_v));
*ptr = nullptr;
}
/* Upload data from host to device */
void gpu_upload(const void* cpu_ptr, void* gpu_ptr, const int64_t n) {
sycl::queue queue(sycl::default_selector_v);
queue.memcpy(gpu_ptr, cpu_ptr, n).wait();
}
/* Download data from device to host */
void gpu_download(const void* gpu_ptr, void* cpu_ptr, const int64_t n) {
sycl::queue queue(sycl::default_selector_v);
queue.memcpy(cpu_ptr, gpu_ptr, n).wait();
}
/* Copy data from one GPU memory location to another */
void gpu_copy(const void* gpu_ptr_src, void* gpu_ptr_dest, const int64_t n) {
sycl::queue queue(sycl::default_selector_v);
queue.memcpy(gpu_ptr_dest, gpu_ptr_src, n).wait();
}
/* Queues */
/* SYCL queue as a replacement for CUDA stream */
void gpu_stream_create(sycl::queue** ptr) {
*ptr = new sycl::queue(sycl::default_selector_v);
}
void gpu_stream_destroy(sycl::queue** ptr) {
assert(*ptr != nullptr);
delete *ptr;
*ptr = nullptr;
}
void gpu_synchronize() {
sycl::queue queue(sycl::default_selector_v);
queue.wait_and_throw();
}
/* BLAS functions */
typedef struct {
sycl::queue* queue;
} blasHandle_t;
void gpu_set_stream(blasHandle_t* handle, sycl::queue* ptr) {
handle->queue = ptr;
}
void gpu_blas_create(blasHandle_t** ptr) {
*ptr = (blasHandle_t*) malloc(sizeof(blasHandle_t));
assert(*ptr != nullptr);
(*ptr)->queue = new sycl::queue(sycl::default_selector_v);
assert((*ptr)->queue != nullptr);
}
void gpu_blas_destroy(blasHandle_t** ptr) {
assert(*ptr != nullptr);
delete (*ptr)->queue;
free(*ptr);
*ptr = nullptr;
}
void gpu_ddot(blasHandle_t* handle, const int64_t n, const double* x, const int64_t incx,
const double* y, const int64_t incy, double* result) {
// Ensure input parameters are valid
assert(handle != nullptr);
assert(handle->queue != nullptr);
assert(n > 0);
assert(incx > 0);
assert(incy > 0);
assert(x != nullptr);
assert(y != nullptr);
assert(result != nullptr);
oneapi::mkl::blas::dot(*handle->queue, n, x, incx, y, incy, result);
}
void gpu_dgemv(blasHandle_t* handle, const char* transa, const int64_t m, const int64_t n, const double* alpha,
const double* a, const int64_t lda, const double* x, const int64_t incx, const double* beta, double* y, const int64_t incy) {
assert(handle != nullptr);
assert(handle->queue != nullptr);
// Validate matrix dimensions and increments to be positive
assert(m > 0 && n > 0 && lda > 0 && incx > 0 && incy > 0);
assert(a != nullptr && x != nullptr && y != nullptr && alpha != nullptr && beta != nullptr);
// Determine the operation type
oneapi::mkl::transpose transa_ = oneapi::mkl::transpose::nontrans;
if (*transa == 'T' || *transa == 't') {
transa_ = oneapi::mkl::transpose::trans;
}
// Perform DGEMV operation using oneMKL
oneapi::mkl::blas::column_major::gemv(*handle->queue, transa_, m, n, *alpha, a, lda, x, incx, *beta, y, incy);
}
void gpu_dgemm(blasHandle_t* handle, const char* transa, const char* transb, const int64_t m, const int64_t n, const int64_t k, const double* alpha,
const double* a, const int64_t lda, const double* b, const int64_t ldb, const double* beta, double* c, const int64_t ldc) {
assert(handle != nullptr && handle->queue != nullptr);
assert(m > 0 && n > 0 && k > 0 && lda > 0 && ldb > 0 && ldc > 0);
assert(a != nullptr && b != nullptr && c != nullptr && alpha != nullptr && beta != nullptr);
// Transpose operations
auto transa_ = (*transa == 'T' || *transa == 't') ? oneapi::mkl::transpose::trans : oneapi::mkl::transpose::nontrans;
auto transb_ = (*transb == 'T' || *transb == 't') ? oneapi::mkl::transpose::trans : oneapi::mkl::transpose::nontrans;
oneapi::mkl::blas::column_major::gemm(*handle->queue, transa_, transb_, m, n, k,
*alpha, a, lda, b, ldb, *beta, c, ldc);
}
void gpu_dgeam(blasHandle_t* handle, const char* transa, const char* transb, const int64_t m, const int64_t n, const double* alpha,
const double* a, const int64_t lda, const double* beta, const double* b, const int64_t ldb, double* c, const int64_t ldc) {
assert(handle != nullptr && handle->queue != nullptr);
assert(m > 0 && n > 0 && lda > 0 && ldb > 0 && ldc > 0);
assert(a != nullptr && b != nullptr && c != nullptr && alpha != nullptr && beta != nullptr);
// Determine transpose operations
bool transA = (*transa == 'T' || *transa == 't');
bool transB = (*transb == 'T' || *transb == 't');
handle->queue->submit([&](sycl::handler& cgh) {
cgh.parallel_for(sycl::range<2>(m, n), [=](sycl::id<2> idx) {
const int i = idx[0];
const int j = idx[1];
const int ai = transA ? j * lda + i : i * lda + j;
const int bi = transB ? j * ldb + i : i * ldb + j;
const int ci = i * ldc + j;
c[ci] = (*alpha) * a[ai] + (*beta) * b[bi];
});
});
}
} // extern C

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-lcudart -lcublas -lcublasLt

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==========
gpu_nvidia
==========
Nvidia implementation of GPU routines. Uses CUDA and CUBLAS libraries.

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#include <stdint.h>
#include <stdio.h>
#include <stdbool.h>
#include <stdlib.h>
#include <string.h>
#include <assert.h>
#include <cublas_v2.h>
#include <cuda_runtime.h>
/* Generic functions */
int gpu_ndevices() {
int ngpus;
cudaGetDeviceCount(&ngpus);
return ngpus;
}
void gpu_set_device(int32_t igpu) {
cudaSetDevice((int) igpu);
}
/* Allocation functions */
void gpu_allocate(void** ptr, const int64_t size) {
size_t free, total;
cudaError_t rc = cudaMemGetInfo( &free, &total );
if (rc != cudaSuccess) {
free = INT64_MAX;
}
rc = cudaMallocManaged(ptr, size, cudaMemAttachGlobal);
// /* Use managed memory if it does not fit on the GPU */
// if (size < free && size < total/2) {
// rc= cudaMalloc(ptr, size);
// } else {
// rc = cudaMallocManaged(ptr, size, cudaMemAttachGlobal);
// }
assert (rc == cudaSuccess);
}
void gpu_deallocate(void** ptr) {
assert (*ptr != NULL);
cudaFree(*ptr);
*ptr = NULL;
}
/* Memory transfer functions */
void gpu_upload(const void* cpu_ptr, void* gpu_ptr, const int64_t n) {
cudaMemcpy (gpu_ptr, cpu_ptr, n, cudaMemcpyHostToDevice);
}
void gpu_download(const void* gpu_ptr, void* cpu_ptr, const int64_t n) {
cudaMemcpy (cpu_ptr, gpu_ptr, n, cudaMemcpyDeviceToHost);
}
void gpu_copy(const void* gpu_ptr_src, void* gpu_ptr_dest, const int64_t n) {
cudaMemcpy (gpu_ptr_dest, gpu_ptr_src, n, cudaMemcpyDeviceToDevice);
}
/* Streams */
void gpu_stream_create(cudaStream_t* ptr) {
cudaError_t rc = cudaStreamCreate(ptr);
assert (rc == cudaSuccess);
}
void gpu_stream_destroy(cudaStream_t* ptr) {
assert (ptr != NULL);
cudaError_t rc = cudaStreamDestroy(*ptr);
assert (rc == cudaSuccess);
*ptr = NULL;
}
void gpu_set_stream(cublasHandle_t handle, cudaStream_t stream) {
cublasSetStream(handle, stream);
}
void gpu_synchronize() {
cudaDeviceSynchronize();
}
/* BLAS functions */
void gpu_blas_create(cublasHandle_t* ptr) {
cublasStatus_t rc = cublasCreate(ptr);
assert (rc == CUBLAS_STATUS_SUCCESS);
}
void gpu_blas_destroy(cublasHandle_t* ptr) {
assert (ptr != NULL);
cublasStatus_t rc = cublasDestroy(*ptr);
assert (rc == CUBLAS_STATUS_SUCCESS);
ptr = NULL;
}
void gpu_ddot(cublasHandle_t handle, const int64_t n, const double* x, const int64_t incx, const double* y, const int64_t incy, double* result) {
assert (handle != NULL);
/* Convert to int */
int n_, incx_, incy_;
n_ = (int) n;
incx_ = (int) incx;
incy_ = (int) incy;
assert ( (int64_t) n_ == n );
assert ( (int64_t) incx_ == incx);
assert ( (int64_t) incy_ == incy);
cublasStatus_t rc = cublasDdot(handle, n_, x, incx_, y, incy_, result);
assert (rc == CUBLAS_STATUS_SUCCESS);
}
void gpu_sdot(cublasHandle_t handle, const int64_t n, const float* x, const int64_t incx, const float* y, const int64_t incy, float* result) {
assert (handle != NULL);
/* Convert to int */
int n_, incx_, incy_;
n_ = (int) n;
incx_ = (int) incx;
incy_ = (int) incy;
/* Check for integer overflows */
assert ( (int64_t) n_ == n );
assert ( (int64_t) incx_ == incx);
assert ( (int64_t) incy_ == incy);
float result_ = 0.;
cublasStatus_t rc = cublasSdot(handle, n_, x, incx_, y, incy_, &result_);
assert (rc == CUBLAS_STATUS_SUCCESS);
*result = result_;
}
void gpu_dgemv(cublasHandle_t handle, const char* transa, const int64_t m, const int64_t n, const double* alpha,
const double* a, const int64_t lda, const double* x, const int64_t incx, const double* beta, double* y, const int64_t incy) {
assert (handle != NULL);
/* Convert to int */
int m_, n_, lda_, incx_, incy_;
m_ = (int) m;
n_ = (int) n;
lda_ = (int) lda;
incx_ = (int) incx;
incy_ = (int) incy;
/* Check for integer overflows */
assert ( (int64_t) m_ == m );
assert ( (int64_t) n_ == n );
assert ( (int64_t) lda_ == lda );
assert ( (int64_t) incx_ == incx);
assert ( (int64_t) incy_ == incy);
cublasOperation_t transa_ = CUBLAS_OP_N;
if (*transa == 'T' || *transa == 't') transa_ = CUBLAS_OP_T;
cublasDgemv(handle, transa_, m_, n_, alpha, a, lda_, x, incx_, beta, y, incy_);
}
void gpu_sgemv(cublasHandle_t handle, const char* transa, const int64_t m, const int64_t n, const float* alpha,
const float* a, const int64_t lda, const float* x, const int64_t incx, const float* beta, float* y, const int64_t incy) {
assert (handle != NULL);
/* Convert to int */
int m_, n_, lda_, incx_, incy_;
m_ = (int) m;
n_ = (int) n;
lda_ = (int) lda;
incx_ = (int) incx;
incy_ = (int) incy;
/* Check for integer overflows */
assert ( (int64_t) m_ == m );
assert ( (int64_t) n_ == n );
assert ( (int64_t) lda_ == lda );
assert ( (int64_t) incx_ == incx);
assert ( (int64_t) incy_ == incy);
cublasOperation_t transa_ = CUBLAS_OP_N;
if (*transa == 'T' || *transa == 't') transa_ = CUBLAS_OP_T;
cublasSgemv(handle, transa_, m_, n_, alpha, a, lda_, x, incx_, beta, y, incy_);
}
void gpu_dgemm(cublasHandle_t handle, const char* transa, const char* transb, const int64_t m, const int64_t n, const int64_t k, const double* alpha,
const double* a, const int64_t lda, const double* b, const int64_t ldb, const double* beta, double* c, const int64_t ldc) {
assert (handle != NULL);
/* Convert to int */
int m_, n_, k_, lda_, ldb_, ldc_;
m_ = (int) m;
n_ = (int) n;
k_ = (int) k;
lda_ = (int) lda;
ldb_ = (int) ldb;
ldc_ = (int) ldc;
/* Check for integer overflows */
assert ( (int64_t) m_ == m );
assert ( (int64_t) n_ == n );
assert ( (int64_t) k_ == k );
assert ( (int64_t) lda_ == lda);
assert ( (int64_t) ldb_ == ldb);
assert ( (int64_t) ldc_ == ldc);
cublasOperation_t transa_ = CUBLAS_OP_N;
cublasOperation_t transb_ = CUBLAS_OP_N;
if (*transa == 'T' || *transa == 't') transa_ = CUBLAS_OP_T;
if (*transb == 'T' || *transb == 't') transb_ = CUBLAS_OP_T;
cublasDgemm(handle, transa_, transb_, m_, n_, k_, alpha, a, lda_, b, ldb_, beta, c, ldc_);
}
void gpu_sgemm(cublasHandle_t handle, const char* transa, const char* transb, const int64_t m, const int64_t n, const int64_t k, const float* alpha,
const float* a, const int64_t lda, const float* b, const int64_t ldb, const float* beta, float* c, const int64_t ldc) {
assert (handle != NULL);
/* Convert to int */
int m_, n_, k_, lda_, ldb_, ldc_;
m_ = (int) m;
n_ = (int) n;
k_ = (int) k;
lda_ = (int) lda;
ldb_ = (int) ldb;
ldc_ = (int) ldc;
/* Check for integer overflows */
assert ( (int64_t) m_ == m );
assert ( (int64_t) n_ == n );
assert ( (int64_t) k_ == k );
assert ( (int64_t) lda_ == lda);
assert ( (int64_t) ldb_ == ldb);
assert ( (int64_t) ldc_ == ldc);
cublasOperation_t transa_ = CUBLAS_OP_N;
cublasOperation_t transb_ = CUBLAS_OP_N;
if (*transa == 'T' || *transa == 't') transa_ = CUBLAS_OP_T;
if (*transb == 'T' || *transb == 't') transb_ = CUBLAS_OP_T;
cublasSgemm(handle, transa_, transb_, m_, n_, k_, alpha, a, lda_, b, ldb_, beta, c, ldc_);
}
void gpu_dgeam(cublasHandle_t handle, const char* transa, const char* transb, const int64_t m, const int64_t n, const double* alpha,
const double* a, const int64_t lda, const double* beta, const double* b, const int64_t ldb, double* c, const int64_t ldc) {
assert (handle != NULL);
/* Convert to int */
int m_, n_, lda_, ldb_, ldc_;
m_ = (int) m;
n_ = (int) n;
lda_ = (int) lda;
ldb_ = (int) ldb;
ldc_ = (int) ldc;
/* Check for integer overflows */
assert ( (int64_t) m_ == m );
assert ( (int64_t) n_ == n );
assert ( (int64_t) lda_ == lda);
assert ( (int64_t) ldb_ == ldb);
assert ( (int64_t) ldc_ == ldc);
cublasOperation_t transa_ = CUBLAS_OP_N;
cublasOperation_t transb_ = CUBLAS_OP_N;
if (*transa == 'T' || *transa == 't') transa_ = CUBLAS_OP_T;
if (*transb == 'T' || *transb == 't') transb_ = CUBLAS_OP_T;
cublasDgeam(handle, transa_, transb_, m_, n_, alpha, a, lda_, beta, b, ldb_, c, ldc_);
}
void gpu_sgeam(cublasHandle_t handle, const char* transa, const char* transb, const int64_t m, const int64_t n, const float* alpha,
const float* a, const int64_t lda, const float* beta, const float* b, const int64_t ldb, float* c, const int64_t ldc) {
assert (handle != NULL);
/* Convert to int */
int m_, n_, lda_, ldb_, ldc_;
m_ = (int) m;
n_ = (int) n;
lda_ = (int) lda;
ldb_ = (int) ldb;
ldc_ = (int) ldc;
/* Check for integer overflows */
assert ( (int64_t) m_ == m );
assert ( (int64_t) n_ == n );
assert ( (int64_t) lda_ == lda);
assert ( (int64_t) ldb_ == ldb);
assert ( (int64_t) ldc_ == ldc);
cublasOperation_t transa_ = CUBLAS_OP_N;
cublasOperation_t transb_ = CUBLAS_OP_N;
if (*transa == 'T' || *transa == 't') transa_ = CUBLAS_OP_T;
if (*transb == 'T' || *transb == 't') transb_ = CUBLAS_OP_T;
cublasSgeam(handle, transa_, transb_, m_, n_, alpha, a, lda_, beta, b, ldb_, c, ldc_);
}

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=======
gpu_x86
=======
x86 implementation of GPU routines. For use when GPUs are not available.

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#include <stdint.h>
#include <stdio.h>
#include <stdlib.h>
#include <string.h>
#include <stdbool.h>
#include <assert.h>
/* Generic functions */
int gpu_ndevices() {
return 0;
}
void gpu_set_device(int32_t i) {
return;
}
/* Allocation functions */
void gpu_allocate(void** ptr, const int64_t n) {
*ptr = malloc((size_t) n);
if (*ptr == NULL) {
perror("Allocation failed");
}
}
void gpu_deallocate(void** ptr) {
free(*ptr);
*ptr = NULL;
}
/* Memory transfer functions */
void gpu_upload(const void* cpu_ptr, void* gpu_ptr, const int64_t n) {
memcpy(gpu_ptr, cpu_ptr, n);
}
void gpu_download(const void* gpu_ptr, void* cpu_ptr, const int64_t n) {
memcpy(cpu_ptr, gpu_ptr, n);
}
void gpu_copy(const void* gpu_ptr_src, void* gpu_ptr_dest, const int64_t n) {
memcpy(gpu_ptr_dest, gpu_ptr_src, n);
}
/* Streams */
void gpu_stream_create(void** ptr) {
*ptr = (void*) malloc(sizeof(char));
}
void gpu_stream_destroy(void** ptr) {
free(*ptr);
*ptr = NULL;
}
void gpu_set_stream(void* handle, void* stream) {
return;
}
void gpu_synchronize() {
return;
}
/* BLAS functions */
void gpu_blas_create(void** handle) {
*handle = (void*) malloc(sizeof(char));
}
void gpu_blas_destroy(void** handle) {
free(*handle);
*handle = NULL;
}
double ddot_(const int32_t* n, const double* x, const int32_t* incx, const double* y, const int32_t* incy);
void gpu_ddot(void* handle, const int64_t n, const double* x, const int64_t incx, const double* y, const int64_t incy, double* result) {
assert (handle != NULL);
/* Convert to int32_t */
int32_t n_, incx_, incy_;
n_ = (int32_t) n;
incx_ = (int32_t) incx;
incy_ = (int32_t) incy;
/* Check for integer overflows */
assert ( (int64_t) n_ == n );
assert ( (int64_t) incx_ == incx);
assert ( (int64_t) incy_ == incy);
*result = ddot_(&n_, x, &incx_, y, &incy_);
}
float sdot_(const int32_t* n, const float* x, const int32_t* incx, const float* y, const int32_t* incy);
void gpu_sdot(void* handle, const int64_t n, const float* x, const int64_t incx, const float* y, const int64_t incy, float* result) {
assert (handle != NULL);
/* Convert to int32_t */
int32_t n_, incx_, incy_;
n_ = (int32_t) n;
incx_ = (int32_t) incx;
incy_ = (int32_t) incy;
/* Check for integer overflows */
assert ( (int64_t) n_ == n );
assert ( (int64_t) incx_ == incx);
assert ( (int64_t) incy_ == incy);
*result = sdot_(&n_, x, &incx_, y, &incy_);
}
void dgemv_(const char* transa, const int32_t* m, const int32_t* n, const double* alpha,
const double* a, const int32_t* lda, const double* x, const int32_t* incx, const double* beta, double* y, const int32_t* incy);
void gpu_dgemv(void* handle, const char* transa, const int64_t m, const int64_t n, const double* alpha,
const double* a, const int64_t lda, const double* x, const int64_t incx, const double* beta, double* y, const int64_t incy) {
assert (handle != NULL);
/* Convert to int32_t */
int32_t m_, n_, lda_, incx_, incy_;
m_ = (int32_t) m;
n_ = (int32_t) n;
lda_ = (int32_t) lda;
incx_ = (int32_t) incx;
incy_ = (int32_t) incy;
/* Check for integer overflows */
assert ( (int64_t) m_ == m );
assert ( (int64_t) n_ == n );
assert ( (int64_t) lda_ == lda );
assert ( (int64_t) incx_ == incx);
assert ( (int64_t) incy_ == incy);
dgemv_(transa, &m_, &n_, alpha, a, &lda_, x, &incx_, beta, y, &incy_);
}
void sgemv_(const char* transa, const int32_t* m, const int32_t* n, const float* alpha,
const float* a, const int32_t* lda, const float* x, const int32_t* incx, const float* beta, float* y, const int32_t* incy);
void gpu_sgemv(void* handle, const char* transa, const int64_t m, const int64_t n, const float* alpha,
const float* a, const int64_t lda, const float* x, const int64_t incx, const float* beta, float* y, const int64_t incy) {
assert (handle != NULL);
/* Convert to int32_t */
int32_t m_, n_, lda_, incx_, incy_;
m_ = (int32_t) m;
n_ = (int32_t) n;
lda_ = (int32_t) lda;
incx_ = (int32_t) incx;
incy_ = (int32_t) incy;
/* Check for integer overflows */
assert ( (int64_t) m_ == m );
assert ( (int64_t) n_ == n );
assert ( (int64_t) lda_ == lda );
assert ( (int64_t) incx_ == incx);
assert ( (int64_t) incy_ == incy);
sgemv_(transa, &m_, &n_, alpha, a, &lda_, x, &incx_, beta, y, &incy_);
}
void dgemm_(const char* transa, const char* transb, const int32_t* m, const int32_t* n, const int32_t* k, const double* alpha,
const double* a, const int32_t* lda, const double* b, const int32_t* ldb, const double* beta, double* c, const int32_t* ldc);
void gpu_dgemm(void* handle, const char* transa, const char* transb, const int64_t m, const int64_t n, const int64_t k, const double* alpha,
const double* a, const int64_t lda, const double* b, const int64_t ldb, const double* beta, double* c, const int64_t ldc) {
assert (handle != NULL);
/* Convert to int32_t */
int32_t m_, n_, k_, lda_, ldb_, ldc_;
m_ = (int32_t) m;
n_ = (int32_t) n;
k_ = (int32_t) k;
lda_ = (int32_t) lda;
ldb_ = (int32_t) ldb;
ldc_ = (int32_t) ldc;
/* Check for integer overflows */
assert ( (int64_t) m_ == m );
assert ( (int64_t) n_ == n );
assert ( (int64_t) k_ == k );
assert ( (int64_t) lda_ == lda);
assert ( (int64_t) ldb_ == ldb);
assert ( (int64_t) ldc_ == ldc);
dgemm_(transa, transb, &m_, &n_, &k_, alpha, a, &lda_, b, &ldb_, beta, c, &ldc_);
}
void sgemm_(const char* transa, const char* transb, const int32_t* m, const int32_t* n, const int32_t* k, const float* alpha,
const float* a, const int32_t* lda, const float* b, const int32_t* ldb, const float* beta, float* c, const int32_t* ldc);
void gpu_sgemm(void* handle, const char* transa, const char* transb, const int64_t m, const int64_t n, const int64_t k, const float* alpha,
const float* a, const int64_t lda, const float* b, const int64_t ldb, const float* beta, float* c, const int64_t ldc) {
assert (handle != NULL);
/* Convert to int32_t */
int32_t m_, n_, k_, lda_, ldb_, ldc_;
m_ = (int32_t) m;
n_ = (int32_t) n;
k_ = (int32_t) k;
lda_ = (int32_t) lda;
ldb_ = (int32_t) ldb;
ldc_ = (int32_t) ldc;
/* Check for integer overflows */
assert ( (int64_t) m_ == m );
assert ( (int64_t) n_ == n );
assert ( (int64_t) k_ == k );
assert ( (int64_t) lda_ == lda);
assert ( (int64_t) ldb_ == ldb);
assert ( (int64_t) ldc_ == ldc);
sgemm_(transa, transb, &m_, &n_, &k_, alpha, a, &lda_, b, &ldb_, beta, c, &ldc_);
}
void gpu_dgeam(void* handle, const char* transa, const char* transb, const int64_t m, const int64_t n, const double* alpha,
const double* a, const int64_t lda, const double* beta, const double* b, const int64_t ldb, double* c, const int64_t ldc) {
assert (handle != NULL);
if ( (*transa == 'N' && *transb == 'N') ||
(*transa == 'n' && *transb == 'N') ||
(*transa == 'N' && *transb == 'n') ||
(*transa == 'n' && *transb == 'n') ) {
if (*alpha == 0.) {
for (int64_t j=0 ; j<n ; ++j) {
for (int64_t i=0 ; i<m ; ++i) {
c[j*ldc+i] = *beta * b[j*ldb+i];
}
}
} else if (*beta == 0.) {
for (int64_t j=0 ; j<n ; ++j) {
for (int64_t i=0 ; i<m ; ++i) {
c[j*ldc+i] = *alpha * a[j*lda+i];
}
}
} else {
for (int64_t j=0 ; j<n ; ++j) {
for (int64_t i=0 ; i<m ; ++i) {
c[j*ldc+i] = *alpha * a[j*lda+i] + *beta * b[j*ldb+i];
}
}
}
} else if ( (*transa == 'N' && *transb == 'T') ||
(*transa == 'n' && *transb == 'T') ||
(*transa == 'N' && *transb == 't') ||
(*transa == 'n' && *transb == 't') ) {
if (*alpha == 0.) {
for (int64_t j=0 ; j<n ; ++j) {
for (int64_t i=0 ; i<m ; ++i) {
c[j*ldc+i] = *beta * b[i*ldb+j];
}
}
} else if (*beta == 0.) {
for (int64_t j=0 ; j<n ; ++j) {
for (int64_t i=0 ; i<m ; ++i) {
c[j*ldc+i] = *alpha * a[j*lda+i];
}
}
} else {
for (int64_t j=0 ; j<n ; ++j) {
for (int64_t i=0 ; i<m ; ++i) {
c[j*ldc+i] = *alpha * a[j*lda+i] + *beta * b[i*ldb+j];
}
}
}
} else if ( (*transa == 'T' && *transb == 'N') ||
(*transa == 't' && *transb == 'N') ||
(*transa == 'T' && *transb == 'n') ||
(*transa == 't' && *transb == 'n') ) {
if (*alpha == 0.) {
for (int64_t j=0 ; j<n ; ++j) {
for (int64_t i=0 ; i<m ; ++i) {
c[j*ldc+i] = *beta * b[j*ldb+i];
}
}
} else if (*beta == 0.) {
for (int64_t j=0 ; j<n ; ++j) {
for (int64_t i=0 ; i<m ; ++i) {
c[j*ldc+i] = *alpha * a[i*lda+j];
}
}
} else {
for (int64_t j=0 ; j<n ; ++j) {
for (int64_t i=0 ; i<m ; ++i) {
c[j*ldc+i] = *alpha * a[i*lda+j] + *beta * b[j*ldb+i];
}
}
}
} else if ( (*transa == 'T' && *transb == 'T') ||
(*transa == 't' && *transb == 'T') ||
(*transa == 'T' && *transb == 't') ||
(*transa == 't' && *transb == 't') ) {
if (*alpha == 0.) {
for (int64_t j=0 ; j<n ; ++j) {
for (int64_t i=0 ; i<m ; ++i) {
c[j*ldc+i] = *beta * b[i*ldb+j];
}
}
} else if (*beta == 0.) {
for (int64_t j=0 ; j<n ; ++j) {
for (int64_t i=0 ; i<m ; ++i) {
c[j*ldc+i] = *alpha * a[i*lda+j];
}
}
} else {
for (int64_t j=0 ; j<n ; ++j) {
for (int64_t i=0 ; i<m ; ++i) {
c[j*ldc+i] = *alpha * a[i*lda+j] + *beta * b[i*ldb+j];
}
}
}
}
}
void gpu_sgeam(void* handle, const char* transa, const char* transb, const int64_t m, const int64_t n, const float* alpha,
const float* a, const int64_t lda, const float* beta, const float* b, const int64_t ldb, float* c, const int64_t ldc) {
assert (handle != NULL);
if ( (*transa == 'N' && *transb == 'N') ||
(*transa == 'n' && *transb == 'N') ||
(*transa == 'N' && *transb == 'n') ||
(*transa == 'n' && *transb == 'n') ) {
if (*alpha == 0.) {
for (int64_t j=0 ; j<n ; ++j) {
for (int64_t i=0 ; i<m ; ++i) {
c[j*ldc+i] = *beta * b[j*ldb+i];
}
}
} else if (*beta == 0.) {
for (int64_t j=0 ; j<n ; ++j) {
for (int64_t i=0 ; i<m ; ++i) {
c[j*ldc+i] = *alpha * a[j*lda+i];
}
}
} else {
for (int64_t j=0 ; j<n ; ++j) {
for (int64_t i=0 ; i<m ; ++i) {
c[j*ldc+i] = *alpha * a[j*lda+i] + *beta * b[j*ldb+i];
}
}
}
} else if ( (*transa == 'N' && *transb == 'T') ||
(*transa == 'n' && *transb == 'T') ||
(*transa == 'N' && *transb == 't') ||
(*transa == 'n' && *transb == 't') ) {
if (*alpha == 0.) {
for (int64_t j=0 ; j<n ; ++j) {
for (int64_t i=0 ; i<m ; ++i) {
c[j*ldc+i] = *beta * b[i*ldb+j];
}
}
} else if (*beta == 0.) {
for (int64_t j=0 ; j<n ; ++j) {
for (int64_t i=0 ; i<m ; ++i) {
c[j*ldc+i] = *alpha * a[j*lda+i];
}
}
} else {
for (int64_t j=0 ; j<n ; ++j) {
for (int64_t i=0 ; i<m ; ++i) {
c[j*ldc+i] = *alpha * a[j*lda+i] + *beta * b[i*ldb+j];
}
}
}
} else if ( (*transa == 'T' && *transb == 'N') ||
(*transa == 't' && *transb == 'N') ||
(*transa == 'T' && *transb == 'n') ||
(*transa == 't' && *transb == 'n') ) {
if (*alpha == 0.) {
for (int64_t j=0 ; j<n ; ++j) {
for (int64_t i=0 ; i<m ; ++i) {
c[j*ldc+i] = *beta * b[j*ldb+i];
}
}
} else if (*beta == 0.) {
for (int64_t j=0 ; j<n ; ++j) {
for (int64_t i=0 ; i<m ; ++i) {
c[j*ldc+i] = *alpha * a[i*lda+j];
}
}
} else {
for (int64_t j=0 ; j<n ; ++j) {
for (int64_t i=0 ; i<m ; ++i) {
c[j*ldc+i] = *alpha * a[i*lda+j] + *beta * b[j*ldb+i];
}
}
}
} else if ( (*transa == 'T' && *transb == 'T') ||
(*transa == 't' && *transb == 'T') ||
(*transa == 'T' && *transb == 't') ||
(*transa == 't' && *transb == 't') ) {
if (*alpha == 0.) {
for (int64_t j=0 ; j<n ; ++j) {
for (int64_t i=0 ; i<m ; ++i) {
c[j*ldc+i] = *beta * b[i*ldb+j];
}
}
} else if (*beta == 0.) {
for (int64_t j=0 ; j<n ; ++j) {
for (int64_t i=0 ; i<m ; ++i) {
c[j*ldc+i] = *alpha * a[i*lda+j];
}
}
} else {
for (int64_t j=0 ; j<n ; ++j) {
for (int64_t i=0 ; i<m ; ++i) {
c[j*ldc+i] = *alpha * a[i*lda+j] + *beta * b[i*ldb+j];
}
}
}
}
}

20
plugins/local/jastrow/EZFIO.cfg
View File

@ -1,7 +1,25 @@
[log_jpsi]
type: logical
doc: If |true|, the Jpsi is taken as log(1+psi_cor)
interface: ezfio,provider,ocaml
default: False
[mu_of_r_tc]
type: character*(32)
doc: type of the mu(r): [ Standard | Erfmu | Erfmugauss ]
interface: ezfio,provider,ocaml
default: Standard
[mu_of_r_av]
type: logical
doc: If |true|, take the second formula for mu(r)
interface: ezfio,provider,ocaml
default: False
[j2e_type]
type: character*(32)
doc: type of the 2e-Jastrow: [ None | Mu | Mu_Nu | Mur | Boys | Boys_Handy | Qmckl ]
doc: type of the 2e-Jastrow: [ None | Mu | Mugauss | Mu_Nu | Mur | Murgauss | Bump | Boys | Boys_Handy | Qmckl ]
interface: ezfio,provider,ocaml
default: Mu

8
plugins/local/jastrow/bh_param.irp.f
View File

@ -232,6 +232,14 @@
! ---
do i_nucl = 1, nucl_num
do p = 1, jBH_size
if(jBH_m(p,i_nucl) .eq. jBH_n(p,i_nucl)) then
jBH_c(p,i_nucl) = 0.5d0 * jBH_c(p,i_nucl)
endif
enddo
enddo
print *, ' parameters for Boys-Handy Jastrow'
print *, ' nb of terms per nucleus = ', jBH_size

2
plugins/local/mo_localization/README.md
View File

@ -3,7 +3,7 @@ To localize the MOs:
```
qp run localization
```
By default, the different otbital classes are automatically set by splitting
By default, the different orbital classes are automatically set by splitting
the orbitales in the following classes:
- Core -> Core
- Active, doubly occupied -> Inactive

2
plugins/local/non_h_ints_mu/NEED
View File

@ -3,3 +3,5 @@ hamiltonian
jastrow
ao_tc_eff_map
bi_ortho_mos
trexio
mu_of_r

45
plugins/local/non_h_ints_mu/deb_aos.irp.f
View File

@ -31,24 +31,63 @@ subroutine print_aos()
integer :: i, ipoint
double precision :: r(3)
double precision :: ao_val, ao_der(3), ao_lap
double precision :: accu_vgl(5)
double precision :: accu_vgl_nrm(5)
double precision :: mo_val, mo_der(3), mo_lap
PROVIDE final_grid_points aos_in_r_array aos_grad_in_r_array aos_lapl_in_r_array
do ipoint = 1, n_points_final_grid
r(:) = final_grid_points(:,ipoint)
print*, r
write(1000, '(3(f15.7, 3X))') r
enddo
do ipoint = 1, n_points_final_grid
r(:) = final_grid_points(:,ipoint)
do i = 1, ao_num
ao_val = aos_in_r_array (i,ipoint)
ao_der(:) = aos_grad_in_r_array(i,ipoint,:)
ao_lap = aos_lapl_in_r_array(1,i,ipoint) + aos_lapl_in_r_array(2,i,ipoint) + aos_lapl_in_r_array(3,i,ipoint)
write(*, '(5(f15.7, 3X))') ao_val, ao_der, ao_lap
write(111, '(5(f15.7, 3X))') ao_val, ao_der, ao_lap
enddo
enddo
do ipoint = 1, n_points_final_grid
do i = 1, ao_num
ao_val = aos_in_r_array_qmckl (i,ipoint)
ao_der(:) = aos_grad_in_r_array_qmckl(i,ipoint,:)
ao_lap = aos_lapl_in_r_array_qmckl(i,ipoint)
write(222, '(5(f15.7, 3X))') ao_val, ao_der, ao_lap
enddo
enddo
accu_vgl = 0.d0
accu_vgl_nrm = 0.d0
do ipoint = 1, n_points_final_grid
do i = 1, ao_num
ao_val = aos_in_r_array (i,ipoint)
ao_der(:) = aos_grad_in_r_array(i,ipoint,:)
ao_lap = aos_lapl_in_r_array(1,i,ipoint) + aos_lapl_in_r_array(2,i,ipoint) + aos_lapl_in_r_array(3,i,ipoint)
accu_vgl_nrm(1) += dabs(ao_val)
accu_vgl_nrm(2) += dabs(ao_der(1))
accu_vgl_nrm(3) += dabs(ao_der(2))
accu_vgl_nrm(4) += dabs(ao_der(3))
accu_vgl_nrm(5) += dabs(ao_lap)
ao_val -= aos_in_r_array_qmckl (i,ipoint)
ao_der(:) -= aos_grad_in_r_array_qmckl(i,ipoint,:)
ao_lap -= aos_lapl_in_r_array_qmckl(i,ipoint)
accu_vgl(1) += dabs(ao_val)
accu_vgl(2) += dabs(ao_der(1))
accu_vgl(3) += dabs(ao_der(2))
accu_vgl(4) += dabs(ao_der(3))
accu_vgl(5) += dabs(ao_lap)
enddo
enddo
accu_vgl(:) *= 1.d0 / accu_vgl_nrm(:)
print *, accu_vgl
return
end

28
plugins/local/non_h_ints_mu/deb_deriv_mu.irp.f Normal file
View File

@ -0,0 +1,28 @@
program test_j_mu_of_r
implicit none
double precision :: x,mu_min,dmu,mu_max, mu, mu_p, mu_m
double precision :: j_simple,j_p, j_m,numeric_d_mu,d_dx_mu
double precision :: accu
integer :: npt,i
npt = 1000
mu_min = 0.3d0
mu_max = 10.d0
dmu = (mu_max - mu_min)/dble(npt)
x = 0.7d0
mu = mu_min
do i = 1, npt
call get_deriv_mu_j12(x,mu,d_dx_mu)
mu_p = mu + dmu
mu_m = mu - dmu
j_p = j_simple(x,mu_p)
j_m = j_simple(x,mu_m)
numeric_d_mu = 0.5d0 * (j_p - j_m)/dmu
print*,mu
print*,numeric_d_mu,d_dx_mu,dabs(d_dx_mu-numeric_d_mu)
accu += dabs(d_dx_mu-numeric_d_mu)
mu += dmu
enddo
accu *= dmu
print*,'accu = ',accu
end

98
plugins/local/non_h_ints_mu/deb_j_bump.irp.f Normal file
View File

@ -0,0 +1,98 @@
program test_j_mu_of_r
implicit none
! call routine_test_mu_of_r
call routine_test_mu_of_r_tot
end
subroutine routine_test_mu_of_r_tot
implicit none
integer :: ipoint,k
double precision :: r2(3), weight, dr, r1(3), r1bis(3)
double precision :: accu_grad(3)
double precision :: jast,grad_jast_mu_r1(3),j_bump
double precision :: jast_p,jast_m,num_grad_jast_mu_r1(3)
dr = 0.00001d0
r2 = 0.d0
r2(1) = 0.5d0
r2(2) = -0.1d0
r2(3) = 1.0d0
accu_grad = 0.d0
do ipoint = 1, n_points_final_grid
r1(1:3) = final_grid_points(1:3,ipoint)
weight = final_weight_at_r_vector(ipoint)
! call grad_j_sum_mu_of_r(r1,r2,jast,grad_jast_mu_r1)
call get_grad_j_bump_mu_of_r(r1,r2,grad_jast_mu_r1)
double precision :: norm,error
norm = 0.D0
do k = 1, 3
r1bis= r1
r1bis(k) += dr
jast_p = j_bump(r1bis,r2,a_boys)
r1bis= r1
r1bis(k) -= dr
jast_m = j_bump(r1bis,r2,a_boys)
num_grad_jast_mu_r1(k) = (jast_p - jast_m)/(2.d0* dr)
norm += num_grad_jast_mu_r1(k)*num_grad_jast_mu_r1(k)
enddo
error = 0.d0
do k = 1, 3
error += dabs(grad_jast_mu_r1(k) - num_grad_jast_mu_r1(k))
enddo
error *= 0.33333333d0
norm = dsqrt(norm)
if(norm.gt.1.d-05)then
if(dabs(error/norm).gt.dr)then
print*,'/////'
print*,error,norm
print*,grad_jast_mu_r1
print*,num_grad_jast_mu_r1
endif
endif
do k = 1,3
accu_grad(k) += weight * dabs(grad_jast_mu_r1(k) - num_grad_jast_mu_r1(k))
enddo
enddo
print*,'accu_grad = '
print*, accu_grad
end
subroutine routine_test_mu_of_r
implicit none
integer :: ipoint,k
double precision :: weight, dr, r1(3), r1bis(3),accu_grad(3),num_grad_mu_r1(3)
double precision :: mu_r1,dm_r1, mu_der_r1(3), grad_dm_r1(3)
double precision :: mu_der_rp(3), grad_dm_rp(3),mu_rp
double precision :: mu_der_rm(3), grad_dm_rm(3),mu_rm
dr = 0.0001d0
accu_grad = 0.d0
do ipoint = 1, n_points_final_grid
r1(1:3) = final_grid_points(1:3,ipoint)
weight = final_weight_at_r_vector(ipoint)
call grad_mu_of_r_mean_field(r1,mu_r1,dm_r1, mu_der_r1, grad_dm_r1)
do k = 1, 3
r1bis= r1
r1bis(k) += dr
call grad_mu_of_r_mean_field(r1bis,mu_rp, dm_r1, mu_der_rp, grad_dm_r1)
r1bis= r1
r1bis(k) -= dr
call grad_mu_of_r_mean_field(r1bis,mu_rm, dm_r1, mu_der_rm, grad_dm_r1)
num_grad_mu_r1(k) = (mu_rp - mu_rm)/(2.d0* dr)
! print*,jast_mu_r1_p,jast_mu_r1_m
enddo
print*,'/////'
print*,mu_der_r1
print*,num_grad_mu_r1
do k = 1,3
accu_grad(k) += weight * dabs(mu_der_r1(k) - num_grad_mu_r1(k))
enddo
enddo
print*,'accu_grad = '
print*, accu_grad
end

62
plugins/local/non_h_ints_mu/deb_j_gauss.irp.f Normal file
View File

@ -0,0 +1,62 @@
program test_j_mu_of_r
implicit none
! call routine_test_mu_of_r
call routine_test_mu_of_r_tot
end
subroutine routine_test_mu_of_r_tot
implicit none
integer :: ipoint,k
double precision :: r2(3), weight, dr, r1(3), r1bis(3)
double precision :: accu_grad(3)
double precision :: jast,grad_jast(3),j_bump,j12_mu
double precision :: jast_p,jast_m,num_grad_jast(3)
dr = 0.00001d0
r2 = 0.d0
r2(1) = 0.5d0
r2(2) = -0.1d0
r2(3) = 1.0d0
accu_grad = 0.d0
do ipoint = 1, n_points_final_grid
r1(1:3) = final_grid_points(1:3,ipoint)
weight = final_weight_at_r_vector(ipoint)
call grad1_j12_mu(r1, r2, grad_jast)
grad_jast = - grad_jast
double precision :: norm,error
norm = 0.D0
do k = 1, 3
r1bis= r1
r1bis(k) += dr
jast_p = j12_mu(r1bis, r2)
r1bis= r1
r1bis(k) -= dr
jast_m = j12_mu(r1bis, r2)
num_grad_jast(k) = (jast_p - jast_m)/(2.d0* dr)
norm += num_grad_jast(k)*num_grad_jast(k)
enddo
error = 0.d0
do k = 1, 3
error += dabs(grad_jast(k) - num_grad_jast(k))
enddo
error *= 0.33333333d0
norm = dsqrt(norm)
if(norm.gt.1.d-05)then
if(dabs(error/norm).gt.dr)then
print*,'/////'
print*,error,norm
print*,grad_jast
print*,num_grad_jast
endif
endif
do k = 1,3
accu_grad(k) += weight * dabs(grad_jast(k) - num_grad_jast(k))
enddo
enddo
print*,'accu_grad = '
print*, accu_grad
end

97
plugins/local/non_h_ints_mu/deb_j_mu_of_r.irp.f Normal file
View File

@ -0,0 +1,97 @@
program test_j_mu_of_r
implicit none
! call routine_test_mu_of_r
call routine_test_mu_of_r_tot
end
subroutine routine_test_mu_of_r_tot
implicit none
integer :: ipoint,k
double precision :: r2(3), weight, dr, r1(3), r1bis(3)
double precision :: accu_grad(3)
double precision :: jast,grad_jast_mu_r1(3)
double precision :: jast_p,jast_m,num_grad_jast_mu_r1(3)
dr = 0.000001d0
r2 = 0.d0
r2(1) = 0.5d0
r2(2) = -0.1d0
r2(3) = 1.0d0
accu_grad = 0.d0
do ipoint = 1, n_points_final_grid
r1(1:3) = final_grid_points(1:3,ipoint)
weight = final_weight_at_r_vector(ipoint)
call grad_j_sum_mu_of_r(r1,r2,jast,grad_jast_mu_r1)
double precision :: norm,error
norm = 0.D0
do k = 1, 3
r1bis= r1
r1bis(k) += dr
call get_j_sum_mu_of_r(r1bis,r2,jast_p)
r1bis= r1
r1bis(k) -= dr
call get_j_sum_mu_of_r(r1bis,r2,jast_m)
num_grad_jast_mu_r1(k) = (jast_p - jast_m)/(2.d0* dr)
norm += num_grad_jast_mu_r1(k)*num_grad_jast_mu_r1(k)
enddo
error = 0.d0
do k = 1, 3
error += dabs(grad_jast_mu_r1(k) - num_grad_jast_mu_r1(k))
enddo
error *= 0.33333333d0
norm = dsqrt(norm)
if(norm.gt.1.d-05)then
if(dabs(error/norm).gt.10.d0*dr)then
print*,'/////'
print*,error,norm,dabs(error/norm)
print*,grad_jast_mu_r1
print*,num_grad_jast_mu_r1
endif
endif
do k = 1,3
accu_grad(k) += weight * dabs(grad_jast_mu_r1(k) - num_grad_jast_mu_r1(k))
enddo
enddo
print*,'accu_grad = '
print*, accu_grad
end
subroutine routine_test_mu_of_r
implicit none
integer :: ipoint,k
double precision :: weight, dr, r1(3), r1bis(3),accu_grad(3),num_grad_mu_r1(3)
double precision :: mu_r1,dm_r1, mu_der_r1(3), grad_dm_r1(3)
double precision :: mu_der_rp(3), grad_dm_rp(3),mu_rp
double precision :: mu_der_rm(3), grad_dm_rm(3),mu_rm
dr = 0.0001d0
accu_grad = 0.d0
do ipoint = 1, n_points_final_grid
r1(1:3) = final_grid_points(1:3,ipoint)
weight = final_weight_at_r_vector(ipoint)
call grad_mu_of_r_mean_field(r1,mu_r1,dm_r1, mu_der_r1, grad_dm_r1)
do k = 1, 3
r1bis= r1
r1bis(k) += dr
call grad_mu_of_r_mean_field(r1bis,mu_rp, dm_r1, mu_der_rp, grad_dm_r1)
r1bis= r1
r1bis(k) -= dr
call grad_mu_of_r_mean_field(r1bis,mu_rm, dm_r1, mu_der_rm, grad_dm_r1)
num_grad_mu_r1(k) = (mu_rp - mu_rm)/(2.d0* dr)
! print*,jast_mu_r1_p,jast_mu_r1_m
enddo
print*,'/////'
print*,mu_der_r1
print*,num_grad_mu_r1
do k = 1,3
accu_grad(k) += weight * dabs(mu_der_r1(k) - num_grad_mu_r1(k))
enddo
enddo
print*,'accu_grad = '
print*, accu_grad
end

131
plugins/local/non_h_ints_mu/deb_j_psi.irp.f Normal file
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@ -0,0 +1,131 @@
program test_j_mu_of_r
implicit none
call routine_deb_j_psi
! call routine_deb_denom
end
subroutine routine_deb_j_psi
implicit none
integer :: ipoint,k
double precision :: r2(3), weight, dr, r1(3), r1bis(3)
double precision :: accu_grad(3)
double precision :: jast,grad_jast(3),j_bump,jastrow_psi,grad_jast_bis(3)
double precision :: jast_p,jast_m,num_grad_jast(3)
dr = 0.00001d0
r2 = 0.d0
r2(1) = 0.5d0
r2(2) = -0.1d0
r2(3) = 1.0d0
accu_grad = 0.d0
do ipoint = 1, n_points_final_grid
r1(1:3) = final_grid_points(1:3,ipoint)
weight = final_weight_at_r_vector(ipoint)
call get_grad_r1_jastrow_psi(r1,r2,grad_jast,jast)
! grad_jast = - grad_jast
double precision :: norm,error
norm = 0.D0
do k = 1, 3
r1bis= r1
r1bis(k) += dr
call get_grad_r1_jastrow_psi(r1bis,r2,grad_jast_bis,jast_p)
r1bis= r1
r1bis(k) -= dr
call get_grad_r1_jastrow_psi(r1bis,r2,grad_jast_bis,jast_m)
num_grad_jast(k) = (jast_p - jast_m)/(2.d0* dr)
norm += num_grad_jast(k)*num_grad_jast(k)
enddo
error = 0.d0
do k = 1, 3
error += dabs(grad_jast(k) - num_grad_jast(k))
enddo
error *= 0.33333333d0
norm = dsqrt(norm)
if(norm.gt.1.d-05)then
if(dabs(error/norm).gt.dr)then
print*,'/////'
print*,error,norm
print*,grad_jast
print*,num_grad_jast
endif
endif
do k = 1,3
accu_grad(k) += weight * dabs(grad_jast(k) - num_grad_jast(k))
enddo
enddo
print*,'accu_grad = '
print*, accu_grad
end
subroutine routine_deb_denom
implicit none
integer :: ipoint,k,i,j
double precision :: r2(3), weight, dr, r1(3), r1bis(3)
double precision :: accu_grad(3)
double precision :: jast,grad_jast(3),j_bump,jastrow_psi,grad_jast_bis(3)
double precision :: jast_p,jast_m,num_grad_jast(3)
dr = 0.00001d0
r2 = 0.d0
r2(1) = 0.5d0
r2(2) = -0.1d0
r2(3) = 1.0d0
double precision, allocatable :: mos_array_r1(:), mos_array_r2(:)
double precision, allocatable :: mos_grad_array_r1(:,:),mos_grad_array_r2(:,:)
allocate(mos_array_r1(mo_num), mos_array_r2(mo_num))
allocate(mos_grad_array_r1(3,mo_num), mos_grad_array_r2(3,mo_num))
do i = 1, 1
do j = 1, 1
accu_grad = 0.d0
call give_all_mos_and_grad_at_r(r2,mos_array_r2,mos_grad_array_r2)
do ipoint = 1, n_points_final_grid
r1(1:3) = final_grid_points(1:3,ipoint)
weight = final_weight_at_r_vector(ipoint)
call give_all_mos_and_grad_at_r(r1,mos_array_r1,mos_grad_array_r1)
call denom_jpsi(i,j,a_boys, mos_array_r1,mos_grad_array_r1,mos_array_r2,jast, grad_jast)
double precision :: norm,error
norm = 0.D0
do k = 1, 3
r1bis= r1
r1bis(k) += dr
call give_all_mos_and_grad_at_r(r1bis,mos_array_r1,mos_grad_array_r1)
call denom_jpsi(i,j,a_boys, mos_array_r1,mos_grad_array_r1,mos_array_r2,jast_p, grad_jast_bis)
r1bis= r1
r1bis(k) -= dr
call give_all_mos_and_grad_at_r(r1bis,mos_array_r1,mos_grad_array_r1)
call denom_jpsi(i,j,a_boys, mos_array_r1,mos_grad_array_r1,mos_array_r2,jast_m, grad_jast_bis)
num_grad_jast(k) = (jast_p - jast_m)/(2.d0* dr)
norm += num_grad_jast(k)*num_grad_jast(k)
enddo
error = 0.d0
do k = 1, 3
error += dabs(grad_jast(k) - num_grad_jast(k))
enddo
error *= 0.33333333d0
norm = dsqrt(norm)
if(norm.gt.1.d-05)then
if(dabs(error/norm).gt.dr)then
print*,'/////'
print*,error,norm
print*,grad_jast
print*,num_grad_jast
endif
endif
do k = 1,3
accu_grad(k) += weight * dabs(grad_jast(k) - num_grad_jast(k))
enddo
enddo
print*,'i,j = ',i,j
print*,'accu_grad = '
print*, accu_grad
enddo
enddo
end

101
plugins/local/non_h_ints_mu/deb_mos.irp.f Normal file
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@ -0,0 +1,101 @@
! ---
program deb_mos
implicit none
my_grid_becke = .True.
PROVIDE tc_grid1_a tc_grid1_r
my_n_pt_r_grid = tc_grid1_r
my_n_pt_a_grid = tc_grid1_a
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
if(tc_integ_type .eq. "numeric") then
my_extra_grid_becke = .True.
PROVIDE tc_grid2_a tc_grid2_r
my_n_pt_r_extra_grid = tc_grid2_r
my_n_pt_a_extra_grid = tc_grid2_a
touch my_extra_grid_becke my_n_pt_r_extra_grid my_n_pt_a_extra_grid
endif
call print_mos()
end
! ---
subroutine print_mos()
implicit none
integer :: i, ipoint
double precision :: r(3)
double precision :: mo_val, mo_der(3), mo_lap
PROVIDE final_grid_points mos_in_r_array mos_grad_in_r_array mos_lapl_in_r_array
! do ipoint = 1, n_points_final_grid
! r(:) = final_grid_points(:,ipoint)
! print*, r
! enddo
double precision :: accu_vgl(5)
double precision :: accu_vgl_nrm(5)
do ipoint = 1, n_points_final_grid
r(1) = final_grid_points(1,i)
r(2) = final_grid_points(2,i)
r(3) = final_grid_points(3,i)
write(1111, '(5(f15.7, 3X))') r
do i = 1, mo_num
mo_val = mos_in_r_array (i,ipoint)
mo_der(:) = mos_grad_in_r_array(i,ipoint,:)
mo_lap = mos_lapl_in_r_array(i,ipoint,1) + mos_lapl_in_r_array(i,ipoint,2) + mos_lapl_in_r_array(i,ipoint,3)
write(1111, '(5(f15.7, 3X))') mo_val, mo_der, mo_lap
enddo
enddo
do ipoint = 1, n_points_final_grid
r(1) = final_grid_points(1,i)
r(2) = final_grid_points(2,i)
r(3) = final_grid_points(3,i)
write(2222, '(5(f15.7, 3X))') r
do i = 1, mo_num
mo_val = mos_in_r_array_qmckl (i,ipoint)
mo_der(:) = mos_grad_in_r_array_qmckl(i,ipoint,:)
mo_lap = mos_lapl_in_r_array_qmckl(i,ipoint)
write(2222, '(5(f15.7, 3X))') mo_val, mo_der, mo_lap
enddo
enddo
accu_vgl = 0.d0
accu_vgl_nrm = 0.d0
do ipoint = 1, n_points_final_grid
do i = 1, mo_num
mo_val = mos_in_r_array (i,ipoint)
mo_der(:) = mos_grad_in_r_array(i,ipoint,:)
mo_lap = mos_lapl_in_r_array(i,ipoint,1) + mos_lapl_in_r_array(i,ipoint,2) + mos_lapl_in_r_array(i,ipoint,3)
accu_vgl_nrm(1) += dabs(mo_val)
accu_vgl_nrm(2) += dabs(mo_der(1))
accu_vgl_nrm(3) += dabs(mo_der(2))
accu_vgl_nrm(4) += dabs(mo_der(3))
accu_vgl_nrm(5) += dabs(mo_lap)
mo_val -= mos_in_r_array_qmckl (i,ipoint)
mo_der(:) -= mos_grad_in_r_array_qmckl(i,ipoint,:)
mo_lap -= mos_lapl_in_r_array_qmckl(i,ipoint)
accu_vgl(1) += dabs(mo_val)
accu_vgl(2) += dabs(mo_der(1))
accu_vgl(3) += dabs(mo_der(2))
accu_vgl(4) += dabs(mo_der(3))
accu_vgl(5) += dabs(mo_lap)
enddo
enddo
accu_vgl(:) *= 1.d0 / accu_vgl_nrm(:)
print *, accu_vgl
return
end
! ---

90
plugins/local/non_h_ints_mu/j_bump.irp.f Normal file
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@ -0,0 +1,90 @@
double precision function wigner_radius(rho)
implicit none
include 'constants.include.F'
double precision, intent(in) :: rho
wigner_radius = 4.d0 * pi * rho * 0.333333333333d0
wigner_radius = wigner_radius**(-0.3333333d0)
end
double precision function j_bump(r1,r2,a)
implicit none
include 'constants.include.F'
double precision, intent(in) :: r1(3),r2(3),a
double precision :: inv_a,factor,x_scaled,scalar
double precision :: r12
r12 = (r1(1) - r2(1))*(r1(1) - r2(1))
r12 += (r1(2) - r2(2))*(r1(2) - r2(2))
r12 += (r1(3) - r2(3))*(r1(3) - r2(3))
r12 = dsqrt(r12)
inv_a = 1.d0/a
x_scaled = r12*inv_a*inv_sq_pi
x_scaled*= x_scaled
j_bump = 0.5d0 * (r12-a) * dexp(-x_scaled)
end
subroutine get_grad_j_bump(x,a,grad)
implicit none
BEGIN_DOC
! gradient of the Jastrow with a bump
!
! j(x,a) = 1/2 * (x-a)* exp[-(x/(a*sqrt(pi)))^2]
!
! d/dx j(x,a) = 1/(2 pi a^2) * exp[-(x/(a*sqrt(pi)))^2] * (pi a^2 + 2 a x - 2x^2)
END_DOC
include 'constants.include.F'
double precision, intent(in) :: x,a
double precision, intent(out) :: grad
double precision :: inv_a,factor,x_scaled,scalar
inv_a = 1.d0/a
factor = 0.5d0*inv_pi*inv_a*inv_a
x_scaled = x*inv_a*inv_sq_pi
x_scaled*= x_scaled
grad = factor * dexp(-x_scaled) * (pi*a*a + 2.d0 * a*x - 2.d0*x*x)
end
subroutine get_d_da_j_bump(x,a,d_da)
implicit none
BEGIN_DOC
! Derivative with respect by to the parameter "a" of the Jastrow with a bump
!
! j(x,a) = 1/2 * (x-a)* exp[-(x/(a*sqrt(pi)))^2]
!
! d/da j(x,a) = - 1/(pi*a^3) * exp[-(x/(a*sqrt(pi)))^2] * (-2 x^3 + 2 a x^2 + pi a^x3)
END_DOC
include 'constants.include.F'
double precision, intent(in) :: x,a
double precision, intent(out) :: d_da
double precision :: factor, inv_a,x_scaled,scalar
inv_a = 1.d0/a
factor = inv_a*inv_a*inv_a*inv_pi
x_scaled = x*inv_a*inv_sq_pi
x_scaled*= x_scaled
d_da = factor * dexp(-x_scaled) * (-2.d0 * x*x*x + 2.d0*x*x*a+pi*a*a*a)
end
subroutine get_grad_j_bump_mu_of_r(r1,r2,grad_j_bump)
implicit none
BEGIN_DOC
! d/dx1 j(x,a(r1,r2)) where j(x,a) is the Jastrow with a bump
!
! j(x,a) = 1/2 * (x-a)* exp[-(x/(a*sqrt(pi)))^2]
!
! a(r1,r2) = [rho(r1) a(r1) + rho(r2) a(r2)]/[rho(r1) + rho(r2)]
!
! d/dx1 j(x,a) = d/dx1 j(x,a(r1,r2))
END_DOC
double precision, intent(in) :: r1(3),r2(3)
double precision, intent(out):: grad_j_bump(3)
double precision :: r12,r12_vec(3),grad_scal,inv_r12
r12_vec = r1 - r2
r12 = (r1(1) - r2(1))*(r1(1) - r2(1))
r12 += (r1(2) - r2(2))*(r1(2) - r2(2))
r12 += (r1(3) - r2(3))*(r1(3) - r2(3))
r12 = dsqrt(r12)
call get_grad_j_bump(r12,a_boys,grad_scal)
if(r12.lt.1.d-10)then
grad_j_bump = 0.d0
else
grad_j_bump = grad_scal * r12_vec/r12
endif
end

16
plugins/local/non_h_ints_mu/jast_1e_utils.irp.f
View File

@ -132,6 +132,7 @@ subroutine get_j1e_coef_fit_ao2(dim_fit, coef_fit)
double precision, allocatable :: A(:,:,:,:), b(:), A_tmp(:,:,:,:)
double precision, allocatable :: Pa(:,:), Pb(:,:), Pt(:,:)
double precision, allocatable :: u1e_tmp(:), tmp(:,:,:)
double precision, allocatable :: tmp1(:,:,:), tmp2(:,:,:)
double precision, allocatable :: U(:,:), D(:), Vt(:,:), work(:)
@ -176,18 +177,19 @@ subroutine get_j1e_coef_fit_ao2(dim_fit, coef_fit)
! --- --- ---
! get A
allocate(tmp(n_points_final_grid,ao_num,ao_num))
allocate(tmp1(n_points_final_grid,ao_num,ao_num), tmp2(n_points_final_grid,ao_num,ao_num))
allocate(A(ao_num,ao_num,ao_num,ao_num))
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i, j, ipoint) &
!$OMP SHARED (n_points_final_grid, ao_num, final_weight_at_r_vector, aos_in_r_array_transp, tmp)
!$OMP SHARED (n_points_final_grid, ao_num, final_weight_at_r_vector, aos_in_r_array_transp, tmp1, tmp2)
!$OMP DO COLLAPSE(2)
do j = 1, ao_num
do i = 1, ao_num
do ipoint = 1, n_points_final_grid
tmp(ipoint,i,j) = dsqrt(final_weight_at_r_vector(ipoint)) * aos_in_r_array_transp(ipoint,i) * aos_in_r_array_transp(ipoint,j)
tmp1(ipoint,i,j) = final_weight_at_r_vector(ipoint) * aos_in_r_array_transp(ipoint,i) * aos_in_r_array_transp(ipoint,j)
tmp2(ipoint,i,j) = aos_in_r_array_transp(ipoint,i) * aos_in_r_array_transp(ipoint,j)
enddo
enddo
enddo
@ -195,7 +197,7 @@ subroutine get_j1e_coef_fit_ao2(dim_fit, coef_fit)
!$OMP END PARALLEL
call dgemm( "T", "N", ao_num*ao_num, ao_num*ao_num, n_points_final_grid, 1.d0 &
, tmp(1,1,1), n_points_final_grid, tmp(1,1,1), n_points_final_grid &
, tmp1(1,1,1), n_points_final_grid, tmp2(1,1,1), n_points_final_grid &
, 0.d0, A(1,1,1,1), ao_num*ao_num)
allocate(A_tmp(ao_num,ao_num,ao_num,ao_num))
@ -207,13 +209,13 @@ subroutine get_j1e_coef_fit_ao2(dim_fit, coef_fit)
allocate(b(ao_num*ao_num))
do ipoint = 1, n_points_final_grid
u1e_tmp(ipoint) = dsqrt(final_weight_at_r_vector(ipoint)) * u1e_tmp(ipoint)
u1e_tmp(ipoint) = u1e_tmp(ipoint)
enddo
call dgemv("T", n_points_final_grid, ao_num*ao_num, 1.d0, tmp(1,1,1), n_points_final_grid, u1e_tmp(1), 1, 0.d0, b(1), 1)
call dgemv("T", n_points_final_grid, ao_num*ao_num, 1.d0, tmp1(1,1,1), n_points_final_grid, u1e_tmp(1), 1, 0.d0, b(1), 1)
deallocate(u1e_tmp)
deallocate(tmp)
deallocate(tmp1, tmp2)
! --- --- ---
! solve Ax = b

2
plugins/local/non_h_ints_mu/jast_deriv.irp.f
View File

@ -31,7 +31,7 @@
grad1_u12_squared_num = 0.d0
if( ((j2e_type .eq. "Mu") .and. (env_type .eq. "None")) .or. &
(j2e_type .eq. "Mur") ) then
(j2e_type .eq. "Mur").or.(j2e_type .eq. "Mugauss") .or. (j2e_type .eq. "Murgauss")) then
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &

306
plugins/local/non_h_ints_mu/jast_deriv_mu_of_r.irp.f Normal file
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@ -0,0 +1,306 @@
subroutine get_j_sum_mu_of_r(r1,r2,jast)
implicit none
double precision, intent(in) :: r1(3),r2(3)
double precision, intent(out):: jast
double precision :: mu_r1, dm_r1, grad_mu_r1(3), grad_dm_r1(3), j_mu_r1
double precision :: mu_r2, dm_r2, grad_mu_r2(3), grad_dm_r2(3), j_mu_r2
double precision :: j12_mu_input,mu_tot,r12,j_simple
jast = 0.d0
if(murho_type==0)then
! J(r1,r2) = [rho(r1) * j(mu(r1),r12) + rho(r2) * j(mu(r2),r12)] / [rho(r1) + rho(r2)]
call grad_mu_of_r_mean_field(r1,mu_r1, dm_r1, grad_mu_r1, grad_dm_r1)
call grad_mu_of_r_mean_field(r2,mu_r2, dm_r2, grad_mu_r2, grad_dm_r2)
j_mu_r1 = j12_mu_input(r1, r2, mu_r1)
j_mu_r2 = j12_mu_input(r1, r2, mu_r2)
if(dm_r1 + dm_r2.lt.1.d-7)return
jast = (dm_r1 * j_mu_r1 + dm_r2 * j_mu_r2) / (dm_r1 + dm_r2)
else if(murho_type==1)then
! J(r1,r2) = j(0.5 * (mu(r1)+mu(r2)),r12), MU(r1,r2) = 0.5 *(mu(r1)+mu(r2))
call grad_mu_of_r_mean_field(r1,mu_r1, dm_r1, grad_mu_r1, grad_dm_r1)
call grad_mu_of_r_mean_field(r2,mu_r2, dm_r2, grad_mu_r2, grad_dm_r2)
mu_tot = 0.5d0 * (mu_r1 + mu_r2)
jast = j12_mu_input(r1, r2, mu_tot)
else if(murho_type==2)then
! MU(r1,r2) = (rho(1) * mu(r1)+ rho(2) * mu(r2))/(rho(1)+rho(2))
! J(r1,r2) = j(MU(r1,r2),r12)
call grad_mu_of_r_mean_field(r1,mu_r1, dm_r1, grad_mu_r1, grad_dm_r1)
call grad_mu_of_r_mean_field(r2,mu_r2, dm_r2, grad_mu_r2, grad_dm_r2)
double precision :: mu_tmp, dm_tot, dm_tot_inv
dm_tot = dm_r1**a_boys + dm_r2**a_boys ! rho(1)**alpha+rho(2)**alpha
if(dm_tot.lt.1.d-12)then
dm_tot_inv = 1.d+12
else
dm_tot_inv = 1.d0/dm_tot
endif
mu_tmp = dm_r1**a_boys * mu_r1 + dm_r2**a_boys * mu_r2 !rho(1)**alpha * mu(r1)+ rho(2)**alpha * mu(r2)
mu_tot = nu_erf * mu_tmp*dm_tot_inv !
r12 = (r1(1) - r2(1)) * (r1(1) - r2(1))
r12 += (r1(2) - r2(2)) * (r1(2) - r2(2))
r12 += (r1(3) - r2(3)) * (r1(3) - r2(3))
r12 = dsqrt(r12)
jast = j_simple(r12,mu_tot)
endif
end
subroutine grad_j_sum_mu_of_r(r1,r2,jast,grad_jast)
implicit none
include 'constants.include.F'
BEGIN_DOC
END_DOC
double precision, intent(in) :: r1(3),r2(3)
double precision, intent(out):: jast, grad_jast(3)
jast = 0.d0
grad_jast = 0.d0
double precision :: num, denom, grad_num(3), grad_denom(3)
double precision :: j_r1, grad_j_r1(3),j_r2, grad_j_r2(3)
double precision :: dm_r1, grad_dm_r1(3), grad_jmu_r2(3)
double precision :: dm_r2, grad_dm_r2(3),mu_r2, grad_mu_r2(3),mu_r1
double precision :: j12_mu_input,r12,grad_mu_r1(3),grad_jmu_r1(3)
double precision :: mu_tot,dx,dy,dz,r12_vec(3),d_dmu_j,d_dr12_j
dx = r1(1) - r2(1)
dy = r1(2) - r2(2)
dz = r1(3) - r2(3)
r12 = dsqrt(dx * dx + dy * dy + dz * dz)
if(r12.gt.1.d-10)then
r12_vec(1) = dx
r12_vec(2) = dy
r12_vec(3) = dz
r12_vec *= 1.d0/r12
! r12_vec = grad_r1 (r12)
else
r12 = 1.d-10
r12_vec = 0.d0
endif
if(murho_type==0)then
! J(r1,r2) = [rho(r1) * j(mu(r1),r12) + rho(r2) * j(mu(r2),r12)] / [rho(r1) + rho(r2)]
!
! = num(r1,r2) / denom(r1,r2)
!
! d/dx1 J(r1,r2) = [denom(r1,r2) X d/dx1 num(r1,r2) - num(r1,r2) X d/dx1 denom(r1,r2) ] / denom(r1,r2)^2
!
! d/dx1 num(r1,r2) = j(mu(r1),r12)*d/dx1 rho(r1) + rho(r1) * d/dx1 j(mu(r1),r12)
! + rho(r2) d/dx1 j(mu(r2),r12)
! d/dx1 denom(r1,r2) = d/dx1 rho(r1)
call grad_j_mu_of_r_1(r1,r2,j_r1, grad_j_r1,dm_r1, grad_dm_r1)
call grad_mu_of_r_mean_field(r2,mu_r2, dm_r2, grad_mu_r2, grad_dm_r2)
j_r2 = j12_mu_input(r1, r2, mu_r2) ! j(mu(r2),r1,r2)
num = dm_r1 * j_r1 + dm_r2 * j_r2
denom = dm_r1 + dm_r2
if(denom.lt.1.d-7)return
jast = num / denom
grad_denom = grad_dm_r1
call grad_j12_mu_input(r1, r2, mu_r2, grad_jmu_r2,r12)
grad_num = j_r1 * grad_dm_r1 + dm_r1 * grad_j_r1 + dm_r2 * grad_jmu_r2
grad_jast = (grad_num * denom - num * grad_denom)/(denom*denom)
else if(murho_type==1)then
! J(r1,r2) = j(0.5 * (mu(r1)+mu(r2)),r12), MU(r1,r2) = 0.5 *(mu(r1)+mu(r2))
!
! d/dx1 J(r1,r2) = d/dx1 j(MU(r1,r2),r12)|MU=cst
! + d/dMU [j(MU,r12)]
! x d/d(mu(r1)) MU(r1,r2)
! x d/dx1 mu(r1)
! = 0.5 * (1 - erf(MU(r1,r2) *r12))/r12 * (x1 - x2) == grad_jmu_r1
! + e^{-(r12*MU(r1,r2))^2}/(2 sqrt(pi) * MU(r1,r2)^2)
! x 0.5
! x d/dx1 mu(r1)
call grad_mu_of_r_mean_field(r1,mu_r1, dm_r1, grad_mu_r1, grad_dm_r1)
call grad_mu_of_r_mean_field(r2,mu_r2, dm_r2, grad_mu_r2, grad_dm_r2)
mu_tot = 0.5d0 * (mu_r1 + mu_r2)
call grad_j12_mu_input(r1, r2, mu_tot, grad_jmu_r1,r12)
grad_jast = grad_jmu_r1
grad_jast+= dexp(-r12*mu_tot*r12*mu_tot) * inv_sq_pi_2 /(mu_tot* mu_tot) * 0.5d0 * grad_mu_r1
else if(murho_type==2)then
! MU(r1,r2) = beta * (rho(1)**alpha * mu(r1)+ rho(2)**alpha * mu(r2))/(rho(1)**alpha+rho(2)**alpha)
! J(r1,r2) = j(MU(r1,r2),r12)
!
! d/dx1 J(r1,r2) = d/dx1 j(MU(r1,r2),r12)|MU=cst
! + d/dMU [j(MU,r12)]
! x d/d(mu(r1)) MU(r1,r2)
! x d/dx1 mu(r1)
! = 0.5 * (1 - erf(MU(r1,r2) *r12))/r12 * (x1 - x2) == grad_jmu_r1
! + 0.5 e^{-(r12*MU(r1,r2))^2}/(2 sqrt(pi) * MU(r1,r2)^2)
! x d/dx1 MU(r1,r2)
! with d/dx1 MU(r1,r2) = beta * {[mu(1) d/dx1 [rho(1)**alpha] + rho(1)**alpha * d/dx1 mu(1)](rho(1)**alpha+rho(2)**alpha)
! - MU(1,2) d/dx1 [rho(1)]**alpha}/(rho(1)**alpha+rho(2)**alpha)^2
! d/dx1 [rho(1)]**alpha = alpha [rho(1)]**(alpha-1) d/dx1 rho(1)
!
call grad_mu_of_r_mean_field(r1,mu_r1, dm_r1, grad_mu_r1, grad_dm_r1)
call grad_mu_of_r_mean_field(r2,mu_r2, dm_r2, grad_mu_r2, grad_dm_r2)
double precision :: dm_tot,dm_tot_inv,grad_mu_tot(3),mu_tmp,grad_dm_r1_alpha(3),d_dx_j
dm_tot = dm_r1**a_boys + dm_r2**a_boys ! rho(1)**alpha+rho(2)**alpha
grad_dm_r1_alpha = a_boys * dm_r1**(a_boys-1) * grad_dm_r1
if(dm_tot.lt.1.d-12)then
dm_tot_inv = 1.d+12
else
dm_tot_inv = 1.d0/dm_tot
endif
mu_tmp = dm_r1**a_boys * mu_r1 + dm_r2**a_boys * mu_r2 !rho(1)**alpha * mu(r1)+ rho(2)**alpha * mu(r2)
mu_tot = nu_erf * mu_tmp*dm_tot_inv !
grad_mu_tot = ( mu_r1 * grad_dm_r1_alpha + dm_r1**a_boys * grad_mu_r1 ) * dm_tot &
- mu_tmp * grad_dm_r1_alpha
grad_mu_tot *= dm_tot_inv * dm_tot_inv * nu_erf
call get_deriv_r12_j12(r12,mu_tot,d_dr12_j) ! d/dr12 j(MU(r1,r2,r12)
! d/dx1 j(MU(r1,r2),r12) | MU(r1,r2) = cst
! d/dr12 j(MU(r1,r2,r12) x d/dx1 r12
grad_jmu_r1 = d_dr12_j * r12_vec
! call grad_j12_mu_input(r1, r2, mu_tot, grad_jmu_r1,r12)
grad_jast = grad_jmu_r1
! d/dMU j(MU(r1,r2),r12)
call get_deriv_mu_j12(r12,mu_tot,d_dmu_j)
grad_jast+= d_dmu_j * grad_mu_tot
else if(murho_type==-1)then
! J(r1,r2) = 0.5 * [j(mu(r1),r12) + j(mu(r2),r12)]
!
! d/dx1 J(r1,r2) = 0.5 * (d/dx1 j(mu(r1),r12) + d/dx1 j(mu(r2),r12))
call grad_j_mu_of_r_1(r1,r2,j_r1, grad_j_r1,dm_r1, grad_dm_r1)
call grad_mu_of_r_mean_field(r2,mu_r2, dm_r2, grad_mu_r2, grad_dm_r2)
j_r2 = j12_mu_input(r1, r2, mu_r2) ! j(mu(r2),r1,r2)
call grad_j12_mu_input(r1, r2, mu_r2, grad_jmu_r2,r12)
jast = 0.5d0 * (j_r1 + j_r2)
grad_jast = 0.5d0 * (grad_j_r1 + grad_jmu_r2)
endif
end
subroutine grad_j_mu_of_r_1(r1,r2,jast, grad_jast, dm_r1, grad_dm_r1)
implicit none
include 'constants.include.F'
BEGIN_DOC
! grad_r1 of j(mu(r1),r12)
!
!
! d/dx1 j(mu(r1),r12) = exp(-(mu(r1)*r12)**2) /(2 *sqrt(pi) * mu(r1)**2 ) d/dx1 mu(r1)
! + d/dx1 j(mu(r1),r12)
!
! with
!
! j(mu,r12) = 1/2 r12 (1 - erf(mu r12)) - 1/2 (sqrt(pi) * mu) e^{-(mu*r12)^2}
!
! and d/dx1 j(mu,r12) = 0.5 * (1 - erf(mu *r12))/r12 * (x1 - x2)
!
! d/d mu j(mu,r12) = e^{-(r12*mu)^2}/(2 sqrt(pi) * mu^2)
!
! here mu(r1) is obtained by MU MEAN FIELD
END_DOC
double precision, intent(in) :: r1(3),r2(3)
double precision, intent(out):: jast, grad_jast(3),dm_r1, grad_dm_r1(3)
double precision :: dx, dy, dz, r12, mu_der(3)
double precision :: mu_tmp, tmp, grad(3), mu_val
jast = 0.d0
grad = 0.d0
dx = r1(1) - r2(1)
dy = r1(2) - r2(2)
dz = r1(3) - r2(3)
r12 = dsqrt(dx * dx + dy * dy + dz * dz)
! get mu(r1) == mu_val and its gradient d/dx1 mu(r1) == mu_der
call grad_mu_of_r_mean_field(r1,mu_val, dm_r1, mu_der, grad_dm_r1)
mu_tmp = mu_val * r12
! evalulation of the jastrow j(mu(r1),r12)
jast = 0.5d0 * r12 * (1.d0 - derf(mu_tmp)) - inv_sq_pi_2 * dexp(-mu_tmp*mu_tmp) / mu_val
! tmp = exp(-(mu(r1)*r12)**2) /(2 *sqrt(pi) * mu(r1)**2 )
tmp = inv_sq_pi_2 * dexp(-mu_tmp*mu_tmp) / (mu_val * mu_val)
! grad =
grad(1) = tmp * mu_der(1)
grad(2) = tmp * mu_der(2)
grad(3) = tmp * mu_der(3)
if(r12 .lt. 1d-10) return
tmp = 0.5d0 * (1.d0 - derf(mu_tmp)) / r12 ! d/dx1 j(mu(r1),r12)
grad(1) = grad(1) + tmp * dx
grad(2) = grad(2) + tmp * dy
grad(3) = grad(3) + tmp * dz
grad_jast = grad
end
! ---
double precision function j12_mu_input(r1, r2, mu)
BEGIN_DOC
! j(mu,r12) = 1/2 r12 (1 - erf(mu r12)) - 1/2 (sqrt(pi) * mu) e^{-(mu*r12)^2}
END_DOC
include 'constants.include.F'
implicit none
double precision, intent(in) :: r1(3), r2(3), mu
double precision :: mu_tmp, r12
r12 = dsqrt( (r1(1) - r2(1)) * (r1(1) - r2(1)) &
+ (r1(2) - r2(2)) * (r1(2) - r2(2)) &
+ (r1(3) - r2(3)) * (r1(3) - r2(3)) )
mu_tmp = mu * r12
j12_mu_input = 0.5d0 * r12 * (1.d0 - derf(mu_tmp)) - inv_sq_pi_2 * dexp(-mu_tmp*mu_tmp) / mu
end
subroutine grad_j12_mu_input(r1, r2, mu, grad_jmu,r12)
implicit none
BEGIN_DOC
! grad_jmu = d/dx1 j(mu,r12) assuming mu=cst(r1)
!
! = 0.5/r_12 * (x_1 - x_2) * [1 - erf(mu*r12)]
END_DOC
double precision, intent(in) :: r1(3), r2(3), mu
double precision, intent(out):: grad_jmu(3),r12
double precision :: mu_tmp, dx, dy, dz, grad(3), tmp
grad_jmu = 0.d0
dx = r1(1) - r2(1)
dy = r1(2) - r2(2)
dz = r1(3) - r2(3)
r12 = dsqrt(dx * dx + dy * dy + dz * dz)
if(r12 .lt. 1d-10) return
mu_tmp = mu * r12
tmp = 0.5d0 * (1.d0 - derf(mu_tmp)) / r12 ! d/dx1 j(mu(r1),r12)
grad(1) = tmp * dx
grad(2) = tmp * dy
grad(3) = tmp * dz
grad_jmu = grad
end
subroutine j12_and_grad_j12_mu_input(r1, r2, mu, jmu, grad_jmu)
implicit none
include 'constants.include.F'
BEGIN_DOC
! jmu = j(mu,r12)
! grad_jmu = d/dx1 j(mu,r12) assuming mu=cst(r1)
!
! = 0.5/r_12 * (x_1 - x_2) * [1 - erf(mu*r12)]
END_DOC
double precision, intent(in) :: r1(3), r2(3), mu
double precision, intent(out):: grad_jmu(3), jmu
double precision :: mu_tmp, r12, dx, dy, dz, grad(3), tmp
double precision :: erfc_mur12,inv_mu
inv_mu = 1.d0/mu
grad_jmu = 0.d0 ! initialization when r12 --> 0
jmu = - inv_sq_pi_2 * inv_mu ! initialization when r12 --> 0
dx = r1(1) - r2(1)
dy = r1(2) - r2(2)
dz = r1(3) - r2(3)
r12 = dsqrt(dx * dx + dy * dy + dz * dz)
if(r12 .lt. 1d-10) return
erfc_mur12 = (1.d0 - derf(mu_tmp))
mu_tmp = mu * r12
tmp = 0.5d0 * erfc_mur12 / r12 ! d/dx1 j(mu(r1),r12)
grad(1) = tmp * dx
grad(2) = tmp * dy
grad(3) = tmp * dz
grad_jmu = grad
jmu= 0.5d0 * r12 * erfc_mur12 - inv_sq_pi_2 * dexp(-mu_tmp*mu_tmp) * inv_mu
end

170
plugins/local/non_h_ints_mu/jast_deriv_utils.irp.f
View File

@ -1,8 +1,73 @@
subroutine get_deriv_r12_j12(x,mu,d_dx_j)
implicit none
include 'constants.include.F'
BEGIN_DOC
! d/dr12 j(mu,r12)
END_DOC
double precision, intent(in) :: x,mu
double precision, intent(out) :: d_dx_j
d_dx_j = 0.d0
if(x .lt. 1d-10) return
if(j2e_type .eq. "Mu" .or. j2e_type .eq. "Mur") then
d_dx_j = 0.5d0 * (1.d0 - derf(mu * x))
else if(j2e_type .eq. "Mugauss" .or. j2e_type .eq. "Murgauss" ) then
double precision :: x_tmp
x_tmp = mu * x
! gradient of j(mu,x)
d_dx_j = 0.5d0 * (1.d0 - derf(x_tmp))
! gradient of gaussian additional term
x_tmp *= alpha_mu_gauss
x_tmp *= x_tmp
d_dx_j += -0.5d0 * mu * c_mu_gauss * x * dexp(-x_tmp)
else
print *, ' Error in get_deriv_r12_j12: Unknown j2e_type = ', j2e_type
stop
endif
end
subroutine get_deriv_mu_j12(x,mu,d_d_mu)
implicit none
BEGIN_DOC
! d/dmu j(mu,r12)
END_DOC
include 'constants.include.F'
double precision, intent(in) :: x,mu
double precision, intent(out) :: d_d_mu
double precision :: x_tmp,inv_mu_2,inv_alpha_2
d_d_mu = 0.d0
if(x .lt. 1d-10) return
x_tmp = x*mu
if(mu.lt.1.d-10) return
inv_mu_2 = mu*mu
inv_mu_2 = 1.d0/inv_mu_2
if(j2e_type .eq. "Mu" .or. j2e_type .eq. "Mur") then
! e^{-(r12*mu)^2}/(2 sqrt(pi) * mu^2)
d_d_mu = dexp(-x_tmp*x_tmp) * inv_sq_pi_2 * inv_mu_2
else if(j2e_type .eq. "Mugauss" .or. j2e_type .eq. "Murgauss" ) then
d_d_mu = dexp(-x_tmp*x_tmp) * inv_sq_pi_2 * inv_mu_2
inv_alpha_2 = 1.d0/alpha_mu_gauss
inv_alpha_2 *= inv_alpha_2
x_tmp *= alpha_mu_gauss
x_tmp *= x_tmp
d_d_mu += -0.25d0 * c_mu_gauss*inv_alpha_2*dexp(-x_tmp) * (1.d0 + 2.d0 * x_tmp) * inv_mu_2
else
print *, ' Error in get_deriv_r12_j12: Unknown j2e_type = ', j2e_type
stop
endif
end
! ---
double precision function j12_mu(r1, r2)
BEGIN_DOC
! j(mu,r12) = 1/2 r12 (1 - erf(mu r12)) - 1/2 (sqrt(pi) * mu) e^{-(mu*r12)^2}
END_DOC
include 'constants.include.F'
implicit none
@ -18,6 +83,18 @@ double precision function j12_mu(r1, r2)
j12_mu = 0.5d0 * r12 * (1.d0 - derf(mu_tmp)) - inv_sq_pi_2 * dexp(-mu_tmp*mu_tmp) / mu_erf
else if(j2e_type .eq. "Mugauss") then
r12 = dsqrt( (r1(1) - r2(1)) * (r1(1) - r2(1)) &
+ (r1(2) - r2(2)) * (r1(2) - r2(2)) &
+ (r1(3) - r2(3)) * (r1(3) - r2(3)) )
double precision :: r12_tmp
r12_tmp = mu_erf * r12
j12_mu = 0.5d0 * r12 * (1.d0 - derf(r12_tmp)) - inv_sq_pi_2 * dexp(-r12_tmp*r12_tmp) / mu_erf
r12_tmp *= alpha_mu_gauss
j12_mu += 0.25d0 * c_mu_gauss / (alpha_mu_gauss*alpha_mu_gauss*mu_erf) * dexp(-r12_tmp*r12_tmp)
else
print *, ' Error in j12_mu: Unknown j2e_type = ', j2e_type
@ -57,7 +134,7 @@ subroutine grad1_j12_mu(r1, r2, grad)
grad = 0.d0
if(j2e_type .eq. "Mu") then
if(j2e_type .eq. "Mu".or.j2e_type .eq. "Mugauss") then
dx = r1(1) - r2(1)
dy = r1(2) - r2(2)
@ -66,31 +143,42 @@ subroutine grad1_j12_mu(r1, r2, grad)
r12 = dsqrt(dx * dx + dy * dy + dz * dz)
if(r12 .lt. 1d-10) return
tmp = 0.5d0 * (1.d0 - derf(mu_erf * r12)) / r12
call get_deriv_r12_j12(r12,mu_erf,tmp)
! tmp = 0.5d0 * (1.d0 - derf(mu_erf * r12)) / r12
grad(1) = tmp * dx
grad(2) = tmp * dy
grad(3) = tmp * dz
grad *= 1.d0/r12
elseif(j2e_type .eq. "Mur") then
elseif(j2e_type .eq. "Mur" .or. j2e_type .eq. "Murgauss") then
double precision :: jast
call grad_j_sum_mu_of_r(r1,r2,jast,grad)
elseif(j2e_type .eq. "Bump") then
double precision ::grad_jast(3)
call get_grad_j_bump_mu_of_r(r1,r2,grad_jast)
dx = r1(1) - r2(1)
dy = r1(2) - r2(2)
dz = r1(3) - r2(3)
r12 = dsqrt(dx * dx + dy * dy + dz * dz)
if(r12 .lt. 1d-10) then
grad(1) = 0.d0
grad(2) = 0.d0
grad(3) = 0.d0
return
endif
call mu_r_val_and_grad(r1, r2, mu_val, mu_der)
mu_tmp = mu_val * r12
tmp = inv_sq_pi_2 * dexp(-mu_tmp*mu_tmp) / (mu_val * mu_val)
grad(1) = tmp * mu_der(1)
grad(2) = tmp * mu_der(2)
grad(3) = tmp * mu_der(3)
tmp = 0.5d0 * (1.d0 - derf(mu_erf * r12)) / r12
grad(1) = 0.5d0 * tmp * dx
grad(2) = 0.5d0 * tmp * dy
grad(3) = 0.5d0 * tmp * dz
grad(1) += 0.5d0 * grad_jast(1)
grad(2) += 0.5d0 * grad_jast(2)
grad(3) += 0.5d0 * grad_jast(3)
if(r12 .lt. 1d-10) return
tmp = 0.5d0 * (1.d0 - derf(mu_tmp)) / r12
grad(1) = grad(1) + tmp * dx
grad(2) = grad(2) + tmp * dy
grad(3) = grad(3) + tmp * dz
else
@ -369,7 +457,18 @@ end
! ---
subroutine mu_r_val_and_grad(r1, r2, mu_val, mu_der)
BEGIN_DOC
! various flavours of mu(r1,r2)
! depends on essentially the density and other related quantities
!
! change the variable "murho_type" to change type
!
! murho_type == -1 :: mu(r1,r2) = (rho(r1) mu_mf(r1) + rho(r2) mu_mf(r2))/[rho(r1)+rho(r2)]
!
! == 0 :: mu(r1,r2) = (sqrt(rho(r1)) mu_mf(r1) + sqrt(rho(r2)) mu_mf(r2))/[sqrt(rho(r1))+sqrt(rho(r2))]
!
! == -2 :: mu(r1,r2) = 0.5(mu_mf(r1) + mu_mf(r2))
END_DOC
implicit none
double precision, intent(in) :: r1(3), r2(3)
double precision, intent(out) :: mu_val, mu_der(3)
@ -379,11 +478,50 @@ subroutine mu_r_val_and_grad(r1, r2, mu_val, mu_der)
double precision :: rho1, grad_rho1(3),rho2,rho_tot,inv_rho_tot
double precision :: f_rho1, f_rho2, d_drho_f_rho1
double precision :: d_dx1_f_rho1(3),d_dx_rho_f_rho(3),nume
double precision :: mu_mf_r1, dm_r1, grad_mu_mf_r1(3), grad_dm_r1(3)
double precision :: mu_mf_r2, dm_r2, grad_mu_mf_r2(3), grad_dm_r2(3)
double precision :: num, denom, grad_denom(3), grad_num(3)
double precision :: dsqrt_dm_r1
PROVIDE murho_type
PROVIDE mu_r_ct mu_erf
if(murho_type .eq. 1) then
if(murho_type .eq. 0) then
call grad_mu_of_r_mean_field(r1,mu_mf_r1, dm_r1, grad_mu_mf_r1, grad_dm_r1)
call grad_mu_of_r_mean_field(r2,mu_mf_r2, dm_r2, grad_mu_mf_r2, grad_dm_r2)
dsqrt_dm_r1 = dsqrt(dm_r1)
denom = (dsqrt_dm_r1 + dsqrt(dm_r2) )
if(denom.lt.1.d-7)then
mu_val = 1.d+10
mu_der = 0.d0
return
endif
num = (dsqrt(dm_r1) * mu_mf_r1 + dsqrt(dm_r2) * mu_mf_r2)
mu_val = num / denom
grad_denom = grad_dm_r1/dsqrt_dm_r1
grad_num = dsqrt(dm_r1) * grad_mu_mf_r1 + mu_mf_r1 * grad_dm_r1
mu_der = (grad_num * denom - num * grad_denom)/(denom*denom)
else if(murho_type .eq. -1) then
call grad_mu_of_r_mean_field(r1,mu_mf_r1, dm_r1, grad_mu_mf_r1, grad_dm_r1)
call grad_mu_of_r_mean_field(r2,mu_mf_r2, dm_r2, grad_mu_mf_r2, grad_dm_r2)
denom = (dm_r1 + dm_r2 )
if(denom.lt.1.d-7)then
mu_val = 1.d+10
mu_der = 0.d0
return
endif
num = (dm_r1 * mu_mf_r1 + dm_r2 * mu_mf_r2)
mu_val = num / denom
grad_denom = grad_dm_r1
grad_num = dm_r1 * grad_mu_mf_r1 + mu_mf_r1 * grad_dm_r1
mu_der = (grad_num * denom - num * grad_denom)/(denom*denom)
else if(murho_type .eq. -2) then
call grad_mu_of_r_mean_field(r1,mu_mf_r1, dm_r1, grad_mu_mf_r1, grad_dm_r1)
call grad_mu_of_r_mean_field(r2,mu_mf_r2, dm_r2, grad_mu_mf_r2, grad_dm_r2)
mu_val = 0.5d0 * (mu_mf_r1 + mu_mf_r2)
mu_der = 0.5d0 * grad_mu_mf_r1
else if(murho_type .eq. 1) then
!
! r = 0.5 (r1 + r2)

221
plugins/local/non_h_ints_mu/jast_deriv_utils_vect.irp.f
View File

@ -35,6 +35,10 @@ subroutine get_grad1_u12_withsq_r1_seq(ipoint, n_grid2, resx, resy, resz, res)
if( (j2e_type .eq. "Mu") .or. &
(j2e_type .eq. "Mur") .or. &
(j2e_type .eq. "Jpsi") .or. &
(j2e_type .eq. "Mugauss") .or. &
(j2e_type .eq. "Murgauss") .or. &
(j2e_type .eq. "Bump") .or. &
(j2e_type .eq. "Boys") ) then
if(env_type .eq. "None") then
@ -167,7 +171,7 @@ subroutine grad1_j12_r1_seq(r1, n_grid2, gradx, grady, gradz)
integer :: jpoint
integer :: i_nucl, p, mpA, npA, opA
double precision :: r2(3)
double precision :: dx, dy, dz, r12, tmp, r12_inv
double precision :: dx, dy, dz, r12, tmp
double precision :: mu_val, mu_tmp, mu_der(3)
double precision :: rn(3), f1A, grad1_f1A(3), f2A, grad2_f2A(3), g12, grad1_g12(3)
double precision :: tmp1, tmp2
@ -191,29 +195,24 @@ subroutine grad1_j12_r1_seq(r1, n_grid2, gradx, grady, gradz)
dy = r1(2) - r2(2)
dz = r1(3) - r2(3)
r12 = dx * dx + dy * dy + dz * dz
if(r12 .lt. 1d-20) then
r12 = dsqrt(dx * dx + dy * dy + dz * dz)
if(r12 .lt. 1d-10) then
gradx(jpoint) = 0.d0
grady(jpoint) = 0.d0
gradz(jpoint) = 0.d0
cycle
endif
r12_inv = 1.d0/dsqrt(r12)
r12 = r12*r12_inv
tmp = 0.5d0 * (1.d0 - derf(mu_erf * r12)) * r12_inv
tmp = 0.5d0 * (1.d0 - derf(mu_erf * r12)) / r12
gradx(jpoint) = tmp * dx
grady(jpoint) = tmp * dy
gradz(jpoint) = tmp * dz
enddo
elseif(j2e_type .eq. "Mur") then
else if(j2e_type .eq. "Mugauss") then
! d/dx1 j(mu(r1,r2),r12) = exp(-(mu(r1,r2)*r12)**2) /(2 *sqrt(pi) * mu(r1,r2)**2 ) d/dx1 mu(r1,r2)
! + 0.5 * (1 - erf(mu(r1,r2) *r12))/r12 * (x1 - x2)
! d/dx1 j(mu,r12) = 0.5 * [(1 - erf(mu * r12)) / r12 - mu*c*r12*exp(-(mu*alpha*r12)^2] * (x1 - x2)
do jpoint = 1, n_points_extra_final_grid ! r2
@ -225,32 +224,78 @@ subroutine grad1_j12_r1_seq(r1, n_grid2, gradx, grady, gradz)
dy = r1(2) - r2(2)
dz = r1(3) - r2(3)
r12 = dx * dx + dy * dy + dz * dz
if(r12 .lt. 1d-20) then
r12 = dsqrt(dx * dx + dy * dy + dz * dz)
if(r12 .lt. 1d-10) then
gradx(jpoint) = 0.d0
grady(jpoint) = 0.d0
gradz(jpoint) = 0.d0
cycle
endif
r12_inv = 1.d0/dsqrt(r12)
r12 = r12*r12_inv
double precision :: r12_tmp
r12_tmp = mu_erf * r12
! gradient of j(mu,r12)
tmp = 0.5d0 * (1.d0 - derf(r12_tmp)) / r12
! gradient of gaussian additional term
r12_tmp *= alpha_mu_gauss
r12_tmp *= r12_tmp
tmp += -0.5d0 * mu_erf * c_mu_gauss * r12 * dexp(-r12_tmp)/r12
call mu_r_val_and_grad(r1, r2, mu_val, mu_der)
gradx(jpoint) = tmp * dx
grady(jpoint) = tmp * dy
gradz(jpoint) = tmp * dz
enddo
mu_tmp = mu_val * r12
tmp = inv_sq_pi_2 * dexp(-mu_tmp*mu_tmp) / (mu_val * mu_val)
elseif(j2e_type .eq. "Mur".or.j2e_type .eq. "Murgauss") then
gradx(jpoint) = tmp * mu_der(1)
grady(jpoint) = tmp * mu_der(2)
gradz(jpoint) = tmp * mu_der(3)
! d/dx1 j(mu(r1,r2),r12) = exp(-(mu(r1,r2)*r12)**2) /(2 *sqrt(pi) * mu(r1,r2)**2 ) d/dx1 mu(r1,r2)
! + 0.5 * (1 - erf(mu(r1,r2) *r12))/r12 * (x1 - x2)
tmp = 0.5d0 * (1.d0 - derf(mu_tmp)) * r12_inv
do jpoint = 1, n_points_extra_final_grid ! r2
gradx(jpoint) = gradx(jpoint) + tmp * dx
grady(jpoint) = grady(jpoint) + tmp * dy
gradz(jpoint) = gradz(jpoint) + tmp * dz
r2(1) = final_grid_points_extra(1,jpoint)
r2(2) = final_grid_points_extra(2,jpoint)
r2(3) = final_grid_points_extra(3,jpoint)
double precision :: jast, grad_jast(3)
call grad_j_sum_mu_of_r(r1,r2,jast,grad_jast)
gradx(jpoint) = grad_jast(1)
grady(jpoint) = grad_jast(2)
gradz(jpoint) = grad_jast(3)
enddo
elseif(j2e_type .eq. "Bump") then
! d/dx1 jbump(r1,r2)
do jpoint = 1, n_points_extra_final_grid ! r2
r2(1) = final_grid_points_extra(1,jpoint)
r2(2) = final_grid_points_extra(2,jpoint)
r2(3) = final_grid_points_extra(3,jpoint)
call get_grad_j_bump_mu_of_r(r1,r2,grad_jast)
dx = r1(1) - r2(1)
dy = r1(2) - r2(2)
dz = r1(3) - r2(3)
r12 = dsqrt(dx * dx + dy * dy + dz * dz)
if(r12 .lt. 1d-10) then
gradx(jpoint) = 0.d0
grady(jpoint) = 0.d0
gradz(jpoint) = 0.d0
cycle
endif
tmp = 0.5d0 * (1.d0 - derf(mu_erf * r12)) / r12
gradx(jpoint) = 0.5d0 * tmp * dx
grady(jpoint) = 0.5d0 * tmp * dy
gradz(jpoint) = 0.5d0 * tmp * dz
gradx(jpoint) += 0.5d0 * grad_jast(1)
grady(jpoint) += 0.5d0 * grad_jast(2)
gradz(jpoint) += 0.5d0 * grad_jast(3)
! gradx(jpoint) = grad_jast(1)
! grady(jpoint) = grad_jast(2)
! gradz(jpoint) = grad_jast(3)
enddo
elseif(j2e_type .eq. "Boys") then
@ -273,8 +318,7 @@ subroutine grad1_j12_r1_seq(r1, n_grid2, gradx, grady, gradz)
dx = r1(1) - r2(1)
dy = r1(2) - r2(2)
dz = r1(3) - r2(3)
r12 = dx * dx + dy * dy + dz * dz
r12 = dsqrt(dx * dx + dy * dy + dz * dz)
if(r12 .lt. 1d-10) then
gradx(jpoint) = 0.d0
grady(jpoint) = 0.d0
@ -282,8 +326,6 @@ subroutine grad1_j12_r1_seq(r1, n_grid2, gradx, grady, gradz)
cycle
endif
r12 = dsqrt(r12)
tmp = 1.d0 + a_boys * r12
tmp = 0.5d0 / (r12 * tmp * tmp)
@ -294,13 +336,16 @@ subroutine grad1_j12_r1_seq(r1, n_grid2, gradx, grady, gradz)
elseif(j2e_type .eq. "Boys_Handy") then
integer :: powmax
powmax = max(maxval(jBH_m),maxval(jBH_n))
integer :: powmax1, powmax, powmax2
double precision, allocatable :: f1A_power(:), f2A_power(:), double_p(:), g12_power(:)
allocate (f1A_power(-1:powmax), f2A_power(-1:powmax), g12_power(-1:powmax), double_p(0:powmax))
do p=0,powmax
powmax1 = max(maxval(jBH_m), maxval(jBH_n))
powmax2 = maxval(jBH_o)
powmax = max(powmax1, powmax2)
allocate(f1A_power(-1:powmax), f2A_power(-1:powmax), g12_power(-1:powmax), double_p(0:powmax))
do p = 0, powmax
double_p(p) = dble(p)
enddo
@ -321,7 +366,6 @@ subroutine grad1_j12_r1_seq(r1, n_grid2, gradx, grady, gradz)
gradx(jpoint) = 0.d0
grady(jpoint) = 0.d0
gradz(jpoint) = 0.d0
do i_nucl = 1, nucl_num
rn(1) = nucl_coord(i_nucl,1)
@ -332,61 +376,59 @@ subroutine grad1_j12_r1_seq(r1, n_grid2, gradx, grady, gradz)
call jBH_elem_fct_grad(jBH_en(i_nucl), r2, rn, f2A, grad2_f2A)
call jBH_elem_fct_grad(jBH_ee(i_nucl), r1, r2, g12, grad1_g12)
! Compute powers of f1A and f2A
do p = 1, maxval(jBH_m(:,i_nucl))
do p = 1, powmax1
f1A_power(p) = f1A_power(p-1) * f1A
enddo
do p = 1, maxval(jBH_n(:,i_nucl))
f2A_power(p) = f2A_power(p-1) * f2A
enddo
do p = 1, maxval(jBH_o(:,i_nucl))
do p = 1, powmax2
g12_power(p) = g12_power(p-1) * g12
enddo
do p = 1, jBH_size
mpA = jBH_m(p,i_nucl)
npA = jBH_n(p,i_nucl)
opA = jBH_o(p,i_nucl)
tmp = jBH_c(p,i_nucl)
if(mpA .eq. npA) then
tmp = tmp * 0.5d0
endif
!TODO : Powers to optimize here
! tmp1 = 0.d0
! if(mpA .gt. 0) then
! tmp1 = tmp1 + dble(mpA) * f1A**(mpA-1) * f2A**npA
! endif
! if(npA .gt. 0) then
! tmp1 = tmp1 + dble(npA) * f1A**(npA-1) * f2A**mpA
! endif
! tmp1 = tmp1 * g12**(opA)
!
! tmp2 = 0.d0
! if(opA .gt. 0) then
! tmp2 = tmp2 + dble(opA) * g12**(opA-1) * (f1A**(mpA) * f2A**(npA) + f1A**(npA) * f2A**(mpA))
! endif
tmp1 = double_p(mpA) * f1A_power(mpA-1) * f2A_power(npA) + double_p(npA) * f1A_power(npA-1) * f2A_power(mpA)
tmp1 = tmp1 * g12_power(opA)
tmp1 = tmp1 * g12_power(opA) * tmp
tmp2 = double_p(opA) * g12_power(opA-1) * (f1A_power(mpA) * f2A_power(npA) + f1A_power(npA) * f2A_power(mpA)) * tmp
tmp2 = double_p(opA) * g12_power(opA-1) * (f1A_power(mpA) * f2A_power(npA) + f1A_power(npA) * f2A_power(mpA))
!tmp1 = 0.d0
!if(mpA .gt. 0) then
! tmp1 = tmp1 + dble(mpA) * f1A**dble(mpA-1) * f2A**dble(npA)
!endif
!if(npA .gt. 0) then
! tmp1 = tmp1 + dble(npA) * f1A**dble(npA-1) * f2A**dble(mpA)
!endif
!tmp1 = tmp1 * g12**dble(opA)
!tmp2 = 0.d0
!if(opA .gt. 0) then
! tmp2 = tmp2 + dble(opA) * g12**dble(opA-1) * (f1A**dble(mpA) * f2A**dble(npA) + f1A**dble(npA) * f2A**dble(mpA))
!endif
gradx(jpoint) = gradx(jpoint) + tmp * (tmp1 * grad1_f1A(1) + tmp2 * grad1_g12(1))
grady(jpoint) = grady(jpoint) + tmp * (tmp1 * grad1_f1A(2) + tmp2 * grad1_g12(2))
gradz(jpoint) = gradz(jpoint) + tmp * (tmp1 * grad1_f1A(3) + tmp2 * grad1_g12(3))
! gradx(jpoint) = gradx(jpoint) + tmp * (tmp1 * grad1_f1A(1) + tmp2 * grad1_g12(1))
! grady(jpoint) = grady(jpoint) + tmp * (tmp1 * grad1_f1A(2) + tmp2 * grad1_g12(2))
! gradz(jpoint) = gradz(jpoint) + tmp * (tmp1 * grad1_f1A(3) + tmp2 * grad1_g12(3))
gradx(jpoint) = gradx(jpoint) + tmp1 * grad1_f1A(1) + tmp2 * grad1_g12(1)
grady(jpoint) = grady(jpoint) + tmp1 * grad1_f1A(2) + tmp2 * grad1_g12(2)
gradz(jpoint) = gradz(jpoint) + tmp1 * grad1_f1A(3) + tmp2 * grad1_g12(3)
enddo ! p
enddo ! i_nucl
enddo ! jpoint
elseif(j2e_type .eq. "Jpsi") then
double precision :: grad_j_psi_r1(3),jast_psi
do jpoint = 1, n_points_extra_final_grid ! r2
r2(1) = final_grid_points_extra(1,jpoint)
r2(2) = final_grid_points_extra(2,jpoint)
r2(3) = final_grid_points_extra(3,jpoint)
call get_grad_r1_jastrow_psi(r1,r2,grad_j_psi_r1,jast_psi)
gradx(jpoint) = grad_j_psi_r1(1)
grady(jpoint) = grad_j_psi_r1(2)
gradz(jpoint) = grad_j_psi_r1(3)
enddo
else
print *, ' Error in grad1_j12_r1_seq: Unknown j2e_type = ', j2e_type
@ -418,7 +460,7 @@ subroutine grad1_jmu_r1_seq(mu, r1, n_grid2, gradx, grady, gradz)
integer :: jpoint
double precision :: r2(3)
double precision :: dx, dy, dz, r12, r12_inv, tmp
double precision :: dx, dy, dz, r12, tmp
do jpoint = 1, n_points_extra_final_grid ! r2
@ -431,19 +473,15 @@ subroutine grad1_jmu_r1_seq(mu, r1, n_grid2, gradx, grady, gradz)
dy = r1(2) - r2(2)
dz = r1(3) - r2(3)
r12 = dx * dx + dy * dy + dz * dz
if(r12 .lt. 1d-20) then
r12 = dsqrt(dx * dx + dy * dy + dz * dz)
if(r12 .lt. 1d-10) then
gradx(jpoint) = 0.d0
grady(jpoint) = 0.d0
gradz(jpoint) = 0.d0
cycle
endif
r12_inv = 1.d0 / dsqrt(r12)
r12 = r12 * r12_inv
tmp = 0.5d0 * (1.d0 - derf(mu * r12)) * r12_inv
tmp = 0.5d0 * (1.d0 - derf(mu * r12)) / r12
gradx(jpoint) = tmp * dx
grady(jpoint) = tmp * dy
@ -467,7 +505,7 @@ subroutine j12_r1_seq(r1, n_grid2, res)
integer :: jpoint
double precision :: r2(3)
double precision :: dx, dy, dz
double precision :: mu_tmp, r12, mu_erf_inv
double precision :: mu_tmp, r12
PROVIDE final_grid_points_extra
@ -475,7 +513,6 @@ subroutine j12_r1_seq(r1, n_grid2, res)
PROVIDE mu_erf
mu_erf_inv = 1.d0 / mu_erf
do jpoint = 1, n_points_extra_final_grid ! r2
r2(1) = final_grid_points_extra(1,jpoint)
@ -489,7 +526,7 @@ subroutine j12_r1_seq(r1, n_grid2, res)
mu_tmp = mu_erf * r12
res(jpoint) = 0.5d0 * r12 * (1.d0 - derf(mu_tmp)) - inv_sq_pi_2 * dexp(-mu_tmp*mu_tmp) * mu_erf_inv
res(jpoint) = 0.5d0 * r12 * (1.d0 - derf(mu_tmp)) - inv_sq_pi_2 * dexp(-mu_tmp*mu_tmp) / mu_erf
enddo
elseif(j2e_type .eq. "Boys") then
@ -696,7 +733,11 @@ subroutine get_grad1_u12_2e_r1_seq(ipoint, n_grid2, resx, resy, resz)
r1(3) = final_grid_points(3,ipoint)
if( (j2e_type .eq. "Mu") .or. &
(j2e_type .eq. "Mugauss") .or. &
(j2e_type .eq. "Mur") .or. &
(j2e_type .eq. "Jpsi") .or. &
(j2e_type .eq. "Murgauss") .or. &
(j2e_type .eq. "Bump") .or. &
(j2e_type .eq. "Boys") ) then
if(env_type .eq. "None") then
@ -815,6 +856,9 @@ subroutine get_u12_2e_r1_seq(ipoint, n_grid2, res)
if( (j2e_type .eq. "Mu") .or. &
(j2e_type .eq. "Mur") .or. &
(j2e_type .eq. "Mugauss") .or. &
(j2e_type .eq. "Murgauss") .or. &
(j2e_type .eq. "Mugauss") .or. &
(j2e_type .eq. "Boys") ) then
if(env_type .eq. "None") then
@ -893,19 +937,20 @@ subroutine jBH_elem_fct_grad(alpha, r1, r2, fct, grad1_fct)
+ (r1(2) - r2(2)) * (r1(2) - r2(2)) &
+ (r1(3) - r2(3)) * (r1(3) - r2(3)) )
if(dist .ge. 1d-10) then
tmp1 = 1.d0 / (1.d0 + alpha * dist)
fct = alpha * dist * tmp1
if(dist .lt. 1d-10) then
grad1_fct(1) = 0.d0
grad1_fct(2) = 0.d0
grad1_fct(3) = 0.d0
else
tmp2 = alpha * tmp1 * tmp1 / dist
grad1_fct(1) = tmp2 * (r1(1) - r2(1))
grad1_fct(2) = tmp2 * (r1(2) - r2(2))
grad1_fct(3) = tmp2 * (r1(3) - r2(3))
else
grad1_fct(1) = 0.d0
grad1_fct(2) = 0.d0
grad1_fct(3) = 0.d0
fct = 0.d0
endif
return

124
plugins/local/non_h_ints_mu/jastrow_psi.irp.f Normal file
View File

@ -0,0 +1,124 @@
BEGIN_PROVIDER [ double precision, c_ij_ab_jastrow, (mo_num, mo_num, elec_alpha_num, elec_beta_num)]
implicit none
integer :: iunit, getUnitAndOpen
c_ij_ab_jastrow = 0.d0
iunit = getUnitAndOpen(trim(ezfio_work_dir)//'c_ij_ab', 'R')
read(iunit) c_ij_ab_jastrow
close(iunit)
print*,'c_ij_ab_jastrow = '
integer :: i,j,a,b
do i = 1, elec_beta_num ! r2
do j = 1, elec_alpha_num ! r1
do a = elec_beta_num+1, mo_num ! r2
do b = elec_alpha_num+1, mo_num ! r1
! print*,b,a,j,i
print*,c_ij_ab_jastrow(b,a,j,i),b,a,j,i
if(dabs(c_ij_ab_jastrow(b,a,j,i)).lt.1.d-12)then
c_ij_ab_jastrow(b,a,j,i) = 0.d0
endif
enddo
enddo
enddo
enddo
END_PROVIDER
double precision function jastrow_psi(r1,r2)
implicit none
double precision, intent(in) :: r1(3), r2(3)
integer :: i,j,a,b
double precision, allocatable :: mos_array_r1(:), mos_array_r2(:)
allocate(mos_array_r1(mo_num), mos_array_r2(mo_num))
call give_all_mos_at_r(r1,mos_array_r1)
call give_all_mos_at_r(r2,mos_array_r2)
double precision :: eps,coef, numerator,denominator
double precision :: phi_i_phi_j
eps = a_boys
jastrow_psi= 0.d0
do i = 1, elec_beta_num ! r1
do j = 1, elec_alpha_num ! r2
phi_i_phi_j = mos_array_r1(i) * mos_array_r2(j) + eps
denominator = 1.d0/phi_i_phi_j
do a = elec_beta_num+1, mo_num ! r1
do b = elec_alpha_num+1, mo_num ! r2
coef = c_ij_ab_jastrow(b,a,j,i)
numerator = mos_array_r2(b) * mos_array_r1(a)
jastrow_psi += coef * numerator*denominator
enddo
enddo
enddo
enddo
end
subroutine get_grad_r1_jastrow_psi(r1,r2,grad_j_psi_r1,jast)
implicit none
double precision, intent(in) :: r1(3), r2(3)
double precision, intent(out):: grad_j_psi_r1(3),jast
integer :: i,j,a,b
double precision, allocatable :: mos_array_r1(:), mos_array_r2(:)
double precision, allocatable :: mos_grad_array_r1(:,:),mos_grad_array_r2(:,:)
double precision :: num_j, denom_j, num_j_grad(3), denom_j_grad(3),delta,coef
double precision :: inv_denom_j
allocate(mos_array_r1(mo_num), mos_array_r2(mo_num))
allocate(mos_grad_array_r1(3,mo_num), mos_grad_array_r2(3,mo_num))
delta = a_boys
call give_all_mos_and_grad_at_r(r1,mos_array_r1,mos_grad_array_r1)
call give_all_mos_and_grad_at_r(r2,mos_array_r2,mos_grad_array_r2)
grad_j_psi_r1 = 0.d0
jast = 0.d0
do i = 1, elec_beta_num ! r1
do j = 1, elec_alpha_num ! r2
call denom_jpsi(i,j,delta,mos_array_r1,mos_grad_array_r1,mos_array_r2,denom_j, denom_j_grad)
inv_denom_j = 1.d0/denom_j
do a = elec_beta_num+1, mo_num ! r1
do b = elec_alpha_num+1, mo_num ! r2
call numerator_psi(a,b,mos_array_r1,mos_grad_array_r1,mos_array_r2,num_j, num_j_grad)
coef = c_ij_ab_jastrow(b,a,j,i)
jast += coef * num_j * inv_denom_j
grad_j_psi_r1 += coef * (num_j_grad * denom_j - num_j * denom_j_grad) * inv_denom_j * inv_denom_j
enddo
enddo
enddo
enddo
if(jast.lt.-1.d0.or.dabs(jast).gt.1.d0)then
print*,'pb ! '
print*,jast
print*,dsqrt(r1(1)**2+r1(2)**2+r1(3)**2),dsqrt(r2(1)**2+r2(2)**2+r2(3)**2)
print*,r1
! print*,mos_array_r1(1:2)
print*,r2
! print*,mos_array_r2(1:2)
stop
endif
if(log_jpsi)then
grad_j_psi_r1 = grad_j_psi_r1/(1.d0 + jast)
endif
end
subroutine denom_jpsi(i,j,delta,mos_array_r1,mos_grad_array_r1,mos_array_r2,denom, grad_denom)
implicit none
integer, intent(in) :: i,j
double precision, intent(in) :: mos_array_r1(mo_num),mos_grad_array_r1(3,mo_num),mos_array_r2(mo_num),delta
double precision, intent(out) :: denom, grad_denom(3)
double precision :: coef,phi_i_phi_j,inv_phi_i_phi_j,inv_phi_i_phi_j_2
phi_i_phi_j = mos_array_r1(i) * mos_array_r2(j)
if(phi_i_phi_j /= 0.d0)then
inv_phi_i_phi_j = 1.d0/phi_i_phi_j
inv_phi_i_phi_j_2 = 1.d0/(phi_i_phi_j * phi_i_phi_j)
else
inv_phi_i_phi_j = huge(1.0)
inv_phi_i_phi_j_2 = huge(1.d0)
endif
denom = phi_i_phi_j + delta * inv_phi_i_phi_j
grad_denom(:) = (1.d0 - delta*inv_phi_i_phi_j_2) * mos_array_r2(j) * mos_grad_array_r1(:,i)
end
subroutine numerator_psi(a,b,mos_array_r1,mos_grad_array_r1,mos_array_r2,num, grad_num)
implicit none
integer, intent(in) :: a,b
double precision, intent(in) :: mos_array_r1(mo_num),mos_grad_array_r1(3,mo_num),mos_array_r2(mo_num)
double precision, intent(out) :: num, grad_num(3)
num = mos_array_r1(a) * mos_array_r2(b)
grad_num(:) = mos_array_r2(b) * mos_grad_array_r1(:,a)
end

43
plugins/local/non_h_ints_mu/mu_of_r.irp.f Normal file
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@ -0,0 +1,43 @@
subroutine grad_mu_of_r_mean_field(r,mu_mf, dm, grad_mu_mf, grad_dm)
implicit none
BEGIN_DOC
! returns the value and gradients of the mu(r) mean field, together with the HF density and its gradients.
END_DOC
include 'constants.include.F'
double precision, intent(in) :: r(3)
double precision, intent(out):: grad_mu_mf(3), grad_dm(3)
double precision, intent(out):: mu_mf, dm
double precision :: grad_f_mf_ab(3), grad_two_bod_dens(3),grad_dm_a(3), grad_dm_b(3)
double precision :: f_mf_ab,two_bod_dens, dm_a, dm_b
double precision :: dist
call get_grad_f_mf_ab(r,grad_f_mf_ab, grad_two_bod_dens,f_mf_ab,two_bod_dens, dm_a, dm_b,grad_dm_a, grad_dm_b)
dm = dm_a + dm_b
grad_dm(1:3) = grad_dm_a(1:3) + grad_dm_b(1:3)
if(dabs(two_bod_dens).lt.1.d-10)then
mu_mf = 1.d+10
grad_mu_mf = 0.d0
else
if(mu_of_r_tc=="Erfmu")then
mu_mf = 0.3333333333d0 * sqpi * (f_mf_ab/two_bod_dens + 0.25d0)
grad_mu_mf(1:3) = 0.3333333333d0 * sqpi * (grad_f_mf_ab(1:3) * two_bod_dens - f_mf_ab * grad_two_bod_dens(1:3))&
/(two_bod_dens*two_bod_dens)
else if(mu_of_r_tc=="Standard")then
mu_mf = 0.5d0 * sqpi * f_mf_ab/two_bod_dens
grad_mu_mf(1:3) = 0.5d0 * sqpi * (grad_f_mf_ab(1:3) * two_bod_dens - f_mf_ab * grad_two_bod_dens(1:3))&
/(two_bod_dens*two_bod_dens)
else if(mu_of_r_tc=="Erfmugauss")then
mu_mf = (f_mf_ab/two_bod_dens + 0.25d0)/c_mu_gauss_tot
grad_mu_mf(1:3) = 1.d0/c_mu_gauss_tot* (grad_f_mf_ab(1:3) * two_bod_dens - f_mf_ab * grad_two_bod_dens(1:3))&
/(two_bod_dens*two_bod_dens)
else
print*,'Wrong value for mu_of_r_tc !'
stop
endif
endif
end

166
plugins/local/non_h_ints_mu/mu_of_r_mean_field.irp.f Normal file
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@ -0,0 +1,166 @@
BEGIN_PROVIDER [ double precision, two_e_int_mf, (elec_beta_num,elec_alpha_num,elec_beta_num,elec_alpha_num)]
implicit none
integer :: i,j,k,l
double precision :: get_two_e_integral
do i = 1, elec_alpha_num
do j = 1, elec_beta_num
do k = 1, elec_alpha_num
do l = 1, elec_beta_num
two_e_int_mf(l,k,j,i) = get_two_e_integral(l,k,j,i,mo_integrals_map)
enddo
enddo
enddo
enddo
END_PROVIDER
subroutine get_f_mf_ab(r,f_mf_ab,two_bod_dens, dm_a, dm_b)
implicit none
double precision, intent(in) :: r(3)
double precision, intent(out):: f_mf_ab,two_bod_dens, dm_a, dm_b
double precision, allocatable :: mos_array_r(:),mos_array_a(:), mos_array_b(:)
integer :: i,j,k,l
allocate(mos_array_r(mo_num), mos_array_a(elec_alpha_num), mos_array_b(elec_alpha_num))
call give_all_mos_at_r(r,mos_array_r)
do i = 1, elec_alpha_num
mos_array_a(i) = mos_array_r(i)
enddo
do i = 1, elec_beta_num
mos_array_b(i) = mos_array_r(i)
enddo
dm_a = 0.d0
do i = 1, elec_alpha_num
dm_a += mos_array_a(i) * mos_array_a(i)
enddo
dm_b = 0.d0
do i = 1, elec_beta_num
dm_b += mos_array_b(i) * mos_array_b(i)
enddo
two_bod_dens = dm_a * dm_b
f_mf_ab = 0.d0
do i = 1, elec_alpha_num
do j = 1, elec_beta_num
do k = 1, elec_alpha_num
do l = 1, elec_beta_num
f_mf_ab += two_e_int_mf(l,k,j,i) * mos_array_a(i) * mos_array_a(k) * mos_array_b(j) * mos_array_b(l)
enddo
enddo
enddo
enddo
! multiply by two to adapt to the N(N-1) normalization condition of the active two-rdm
f_mf_ab *= 2.d0
two_bod_dens *= 2.d0
end
subroutine get_grad_f_mf_ab(r,grad_f_mf_ab, grad_two_bod_dens,f_mf_ab,two_bod_dens, dm_a, dm_b,grad_dm_a, grad_dm_b)
implicit none
BEGIN_DOC
! gradient of mu(r) mean field, together with the gradient of the one- and two-body HF density.
END_DOC
double precision, intent(in) :: r(3)
double precision, intent(out) :: f_mf_ab, two_bod_dens
double precision, intent(out) :: grad_two_bod_dens(3), grad_f_mf_ab(3)
double precision, intent(out) :: dm_a, dm_b, grad_dm_a(3), grad_dm_b(3)
double precision, allocatable :: mos_array_r(:), mos_grad_array_r(:,:)
double precision, allocatable :: mos_array_a(:), mos_array_b(:)
double precision, allocatable :: mos_grad_array_a(:,:), mos_grad_array_b(:,:)
double precision :: mo_i, mo_j, mo_k, mo_l
double precision :: grad_mo_i(3), grad_mo_j(3), grad_mo_k(3), grad_mo_l(3)
integer :: i,j,k,l
allocate(mos_array_r(mo_num),mos_grad_array_r(3,mo_num))
allocate(mos_array_a(elec_alpha_num), mos_array_b(elec_beta_num))
allocate(mos_grad_array_a(3,elec_alpha_num), mos_grad_array_b(3,elec_beta_num))
call give_all_mos_and_grad_at_r(r,mos_array_r,mos_grad_array_r)
do i = 1, elec_alpha_num
mos_array_a(i) = mos_array_r(i)
mos_grad_array_a(1:3,i) = mos_grad_array_r(1:3,i)
enddo
do i = 1, elec_beta_num
mos_array_b(i) = mos_array_r(i)
mos_grad_array_b(1:3,i) = mos_grad_array_r(1:3,i)
enddo
! ALPHA DENSITY AND GRADIENT
dm_a = 0.d0
grad_dm_a = 0.d0
do i = 1, elec_alpha_num
dm_a += mos_array_a(i) * mos_array_a(i)
grad_dm_a(1:3) += 2.d0 * mos_array_a(i) * mos_grad_array_a(1:3,i)
enddo
! BETA DENSITY AND GRADIENT
dm_b = 0.d0
grad_dm_b = 0.d0
do i = 1, elec_beta_num
dm_b += mos_array_b(i) * mos_array_b(i)
grad_dm_b(1:3) += 2.d0 * mos_array_b(i) * mos_grad_array_b(1:3,i)
enddo
! TWO-BODY DENSITY AND GRADIENT
two_bod_dens = dm_a * dm_b
grad_two_bod_dens(1:3) = dm_a * grad_dm_b(1:3) + dm_b * grad_dm_a(1:3)
! F_MF and GRADIENT
grad_f_mf_ab = 0.d0
f_mf_ab = 0.d0
do i = 1, elec_alpha_num
mo_i = mos_array_a(i)
grad_mo_i(1:3) = mos_grad_array_a(1:3,i)
do j = 1, elec_beta_num
mo_j = mos_array_b(j)
grad_mo_j(1:3) = mos_grad_array_b(1:3,j)
do k = 1, elec_alpha_num
mo_k = mos_array_a(k)
grad_mo_k(1:3) = mos_grad_array_a(1:3,k)
do l = 1, elec_beta_num
mo_l = mos_array_b(l)
grad_mo_l(1:3) = mos_grad_array_b(1:3,l)
f_mf_ab += two_e_int_mf(l,k,j,i) * mo_i * mo_j * mo_k * mo_l
grad_f_mf_ab(1:3) += two_e_int_mf(l,k,j,i) * &
(mo_i * mo_j * mo_k * grad_mo_l(1:3) + mo_i * mo_j * grad_mo_k(1:3) * mo_l &
+mo_i * grad_mo_j(1:3) * mo_k * mo_l + grad_mo_i(1:3) * mo_j * mo_k * mo_l)
enddo
enddo
enddo
enddo
f_mf_ab *= 2.d0
two_bod_dens *= 2.d0
grad_f_mf_ab *= 2.D0
grad_two_bod_dens *= 2.d0
end
subroutine mu_of_r_mean_field(r,mu_mf, dm)
implicit none
include 'constants.include.F'
double precision, intent(in) :: r(3)
double precision, intent(out):: mu_mf, dm
double precision :: f_mf_ab,two_bod_dens, dm_a, dm_b
call get_f_mf_ab(r,f_mf_ab,two_bod_dens, dm_a, dm_b)
dm = dm_a + dm_b
if(dabs(two_bod_dens).lt.1.d-10)then
mu_mf = 1.d+10
else
mu_mf = 0.5d0 * sqpi * f_mf_ab/two_bod_dens
endif
end
subroutine mu_of_r_mean_field_tc(r,mu_mf, dm)
implicit none
include 'constants.include.F'
double precision, intent(in) :: r(3)
double precision, intent(out):: mu_mf, dm
double precision :: f_mf_ab,two_bod_dens, dm_a, dm_b
call get_f_mf_ab(r,f_mf_ab,two_bod_dens, dm_a, dm_b)
dm = dm_a + dm_b
if(dabs(two_bod_dens).lt.1.d-10)then
mu_mf = 1.d+10
else
mu_mf = 0.3333333333d0 * sqpi * (f_mf_ab/two_bod_dens + 0.25d0)
endif
end

6
plugins/local/non_h_ints_mu/numerical_integ.irp.f
View File

@ -179,7 +179,7 @@ double precision function num_v_ij_erf_rk_cst_mu_env(i, j, ipoint)
dx = r1(1) - r2(1)
dy = r1(2) - r2(2)
dz = r1(3) - r2(3)
r12 = dsqrt( dx * dx + dy * dy + dz * dz )
r12 = dsqrt(dx*dx + dy*dy + dz*dz)
if(r12 .lt. 1d-10) cycle
tmp1 = (derf(mu_erf * r12) - 1.d0) / r12
@ -228,7 +228,7 @@ subroutine num_x_v_ij_erf_rk_cst_mu_env(i, j, ipoint, integ)
dx = r1(1) - r2(1)
dy = r1(2) - r2(2)
dz = r1(3) - r2(3)
r12 = dsqrt( dx * dx + dy * dy + dz * dz )
r12 = dsqrt(dx*dx + dy*dy + dz*dz)
if(r12 .lt. 1d-10) cycle
tmp1 = (derf(mu_erf * r12) - 1.d0) / r12
@ -530,7 +530,7 @@ subroutine num_int2_u_grad1u_total_env2(i, j, ipoint, integ)
dx = r1(1) - r2(1)
dy = r1(2) - r2(2)
dz = r1(3) - r2(3)
r12 = dsqrt( dx * dx + dy * dy + dz * dz )
r12 = dsqrt(dx*dx + dy*dy + dz*dz)
if(r12 .lt. 1d-10) cycle
tmp0 = env_nucl(r2)

59
plugins/local/non_h_ints_mu/plot_j_gauss.irp.f Normal file
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@ -0,0 +1,59 @@
program plot_j_gauss
implicit none
double precision :: xmin, xmax, x, dx
double precision :: mu_min, mu_max, mu, d_mu
double precision :: pot_j_gauss,j_mu_simple,j_gauss_simple,pot_j_mu
double precision, allocatable :: mu_tab(:),j_mu(:),j_mu_gauss(:)
double precision, allocatable :: w_mu(:), w_mu_gauss(:)
character*(128) :: output
integer :: getUnitAndOpen
integer :: i_unit_output_wee_gauss,i_unit_output_wee_mu
integer :: i_unit_output_j_gauss,i_unit_output_j_mu
output=trim(ezfio_filename)//'.w_ee_mu_gauss'
i_unit_output_wee_gauss = getUnitAndOpen(output,'w')
output=trim(ezfio_filename)//'.w_ee_mu'
i_unit_output_wee_mu = getUnitAndOpen(output,'w')
output=trim(ezfio_filename)//'.j_mu_gauss'
i_unit_output_j_gauss = getUnitAndOpen(output,'w')
output=trim(ezfio_filename)//'.j_mu'
i_unit_output_j_mu = getUnitAndOpen(output,'w')
integer :: npt, i, j, n_mu
n_mu = 3
allocate(mu_tab(n_mu),j_mu(n_mu),j_mu_gauss(n_mu),w_mu(n_mu), w_mu_gauss(n_mu))
mu_min = 0.5d0
mu_max = 2.d0
d_mu = (mu_max - mu_min)/dble(n_mu)
mu = mu_min
do i = 1, n_mu
mu_tab(i) = mu
print*,'mu = ',mu
mu += d_mu
enddo
mu_tab(1) = 0.9d0
mu_tab(2) = 0.95d0
mu_tab(3) = 1.d0
xmin = 0.01d0
xmax = 10.d0
npt = 1000
dx = (xmax - xmin)/dble(npt)
x = xmin
do i = 1, npt
do j = 1, n_mu
mu = mu_tab(j)
w_mu_gauss(j) = pot_j_gauss(x,mu)
w_mu(j) = pot_j_mu(x,mu)
j_mu(j) = j_mu_simple(x,mu)
j_mu_gauss(j) = j_gauss_simple(x,mu) + j_mu(j)
enddo
write(i_unit_output_wee_gauss,'(100(F16.10,X))')x,w_mu_gauss(:)
write(i_unit_output_wee_mu,'(100(F16.10,X))')x,w_mu(:)
write(i_unit_output_j_gauss,'(100(F16.10,X))')x,j_mu_gauss(:)
write(i_unit_output_j_mu,'(100(F16.10,X))')x,j_mu(:)
x += dx
enddo
end

19
plugins/local/non_h_ints_mu/plot_mo.irp.f Normal file
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@ -0,0 +1,19 @@
program plot_mo
implicit none
integer :: i,npt
double precision :: xmin,xmax,dx,r(3)
double precision,allocatable :: mos_array(:)
allocate(mos_array(mo_num))
npt = 10000
xmin =0.d0
xmax =10.d0
dx=(xmax-xmin)/dble(npt)
r=0.d0
r(1) = xmin
do i = 1, npt
call give_all_mos_at_r(r,mos_array)
write(33,'(100(F16.10,X))')r(1),mos_array(1),mos_array(2),mos_array(3)
r(1) += dx
enddo
end

12
plugins/local/non_h_ints_mu/plot_mu_of_r.irp.f
View File

@ -16,15 +16,16 @@ subroutine routine_print
integer :: ipoint,nx,i
double precision :: xmax,xmin,r(3),dx,sigma
double precision :: mu_val, mu_der(3),dm_a,dm_b,grad,grad_dm_a(3), grad_dm_b(3)
xmax = 5.D0
xmin = -5.D0
xmax = 3.9D0
xmin = -3.9D0
nx = 10000
dx = (xmax - xmin)/dble(nx)
r = 0.d0
r(1) = xmin
do ipoint = 1, nx
call mu_r_val_and_grad(r, r, mu_val, mu_der)
call density_and_grad_alpha_beta(r,dm_a,dm_b, grad_dm_a, grad_dm_b)
! call mu_r_val_and_grad(r, r, mu_val, mu_der)
call grad_mu_of_r_mean_field(r,mu_val, dm_a, mu_der, grad_dm_a)
! call density_and_grad_alpha_beta(r,dm_a,dm_b, grad_dm_a, grad_dm_b)
sigma = 0.d0
do i = 1,3
sigma += grad_dm_a(i)**2
@ -32,7 +33,8 @@ subroutine routine_print
sigma=dsqrt(sigma)
grad = mu_der(1)**2 + mu_der(2)**2 + mu_der(3)**2
grad = dsqrt(grad)
write(i_unit_output,'(100(F16.7,X))')r(1),mu_val,dm_a+dm_b,grad,sigma/dm_a
print*,r(1),mu_val
write(i_unit_output,'(100(F16.7,X))')r(1),mu_val,dm_a,grad,sigma/dm_a
r(1) += dx
enddo
end

146
plugins/local/non_h_ints_mu/pot_j_gauss.irp.f Normal file
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@ -0,0 +1,146 @@
double precision function j_simple(x,mu)
implicit none
double precision, intent(in) :: x,mu
double precision :: j_mu_simple,j_gauss_simple
if(j2e_type .eq. "Mu".or.j2e_type .eq. "Mur") then
j_simple = j_mu_simple(x,mu)
else if(j2e_type .eq. "Mugauss".or.j2e_type .eq. "Murgauss") then
j_simple = j_gauss_simple(x,mu) + j_mu_simple(x,mu)
endif
end
double precision function j_mu_simple(x,mu)
implicit none
double precision, intent(in):: x,mu
include 'constants.include.F'
BEGIN_DOC
! j_mu(mu,x) = 0.5 x (1 - erf(mu x)) - 1/[2 sqrt(pi)mu] exp(-(x*mu)^2)
END_DOC
j_mu_simple = 0.5d0 * x * (1.D0 - derf(mu*x)) - 0.5d0 * inv_sq_pi/mu * dexp(-x*mu*x*mu)
end
double precision function j_gauss_simple(x,mu)
implicit none
double precision, intent(in):: x,mu
include 'constants.include.F'
BEGIN_DOC
! j_mu(mu,x) = c/[4 alpha^2 mu] exp(-(alpha * mu * x)^2)
! with c = 27/(8 sqrt(pi)), alpha=3/2
END_DOC
double precision :: x_tmp
x_tmp = alpha_mu_gauss * mu * x
j_gauss_simple = 0.25d0 * c_mu_gauss / (alpha_mu_gauss*alpha_mu_gauss*mu) * dexp(-x_tmp*x_tmp)
end
double precision function j_mu_deriv(x,mu)
implicit none
BEGIN_DOC
! d/dx j_mu(mu,x) = d/dx 0.5 x (1 - erf(mu x)) - 1/[2 sqrt(pi)mu] exp(-(x*mu)^2)
! = 0.5*(1 - erf(mu x))
END_DOC
include 'constants.include.F'
double precision, intent(in) :: x,mu
j_mu_deriv = 0.5d0 * (1.d0 - derf(mu*x))
end
double precision function j_mu_deriv_2(x,mu)
implicit none
BEGIN_DOC
! d^2/dx^2 j_mu(mu,x) = d^2/dx^2 0.5 x (1 - erf(mu x)) - 1/[2 sqrt(pi)mu] exp(-(x*mu)^2)
! = -mu/sqrt(pi) * exp(-(mu x)^2)
END_DOC
include 'constants.include.F'
double precision, intent(in) :: x,mu
j_mu_deriv_2 = - mu * inv_sq_pi * dexp(-x*mu*x*mu)
end
double precision function j_gauss_deriv(x,mu)
implicit none
include 'constants.include.F'
double precision, intent(in) :: x,mu
BEGIN_DOC
! d/dx j_gauss(mu,x) = d/dx c/[4 alpha^2 mu] exp(-(alpha * mu * x)^2)
! with c = 27/(8 sqrt(pi)), alpha=3/2
! = -0.5 * mu * c * x * exp(-(alpha * mu * x)^2)
END_DOC
double precision :: x_tmp
x_tmp = alpha_mu_gauss * mu * x
j_gauss_deriv = -0.5d0 * mu * c_mu_gauss * x * exp(-x_tmp*x_tmp)
end
double precision function j_gauss_deriv_2(x,mu)
implicit none
include 'constants.include.F'
double precision, intent(in) :: x,mu
BEGIN_DOC
! d/dx j_gauss(mu,x) = d/dx c/[4 alpha^2 mu] exp(-(alpha * mu * x)^2)
! with c = 27/(8 sqrt(pi)), alpha=3/2
! = 0.5 * mu * c * exp(-(alpha * mu * x)^2) * (2 (alpha*mu*x)^2 - 1)
END_DOC
double precision :: x_tmp
x_tmp = alpha_mu_gauss * mu * x
x_tmp = x_tmp * x_tmp
j_gauss_deriv_2 = 0.5d0 * mu * c_mu_gauss * exp(-x_tmp) * (2.d0*x_tmp - 1.d0)
end
double precision function j_erf_gauss_deriv(x,mu)
implicit none
double precision, intent(in) :: x,mu
BEGIN_DOC
! d/dx (j_gauss(mu,x)+j_mu(mu,x))
END_DOC
double precision :: j_gauss_deriv,j_mu_deriv
j_erf_gauss_deriv = j_gauss_deriv(x,mu)+j_mu_deriv(x,mu)
end
double precision function j_erf_gauss_deriv_2(x,mu)
implicit none
double precision, intent(in) :: x,mu
BEGIN_DOC
! d^2/dx^2 (j_gauss(mu,x)+j_mu(mu,x))
END_DOC
double precision :: j_gauss_deriv_2,j_mu_deriv_2
j_erf_gauss_deriv_2 = j_gauss_deriv_2(x,mu)+j_mu_deriv_2(x,mu)
end
double precision function pot_j_gauss(x,mu)
implicit none
double precision, intent(in) :: x,mu
BEGIN_DOC
! effective scalar potential associated with the erf_gauss correlation factor
!
! 1/x( 1 - 2 * d/dx j_erf_gauss(x,mu)) - d^2/dx^2 j_erf_gauss(x,mu)) - d/dx d/dx (j_erf_gauss(x,mu))^2
END_DOC
double precision :: j_erf_gauss_deriv_2,j_erf_gauss_deriv
double precision :: deriv_1, deriv_2
pot_j_gauss = 0.d0
if(x.ne.0.d0)then
deriv_1 = j_erf_gauss_deriv(x,mu)
deriv_2 = j_erf_gauss_deriv_2(x,mu)
pot_j_gauss = 1.d0/x * (1.d0 - 2.d0 * deriv_1) - deriv_1 * deriv_1 - deriv_2
endif
end
double precision function pot_j_mu(x,mu)
implicit none
double precision, intent(in) :: x,mu
BEGIN_DOC
! effective scalar potential associated with the correlation factor
!
! 1/x( 1 - 2 * d/dx j_erf(x,mu)) - d^2/dx^2 j_erf(x,mu)) - d/dx d/dx (j_erf(x,mu))^2
END_DOC
double precision :: j_mu_deriv_2,j_mu_deriv
double precision :: deriv_1, deriv_2
pot_j_mu = 0.d0
if(x.ne.0.d0)then
deriv_1 = j_mu_deriv(x,mu)
deriv_2 = j_mu_deriv_2(x,mu)
pot_j_mu= 1.d0/x * (1.d0 - 2.d0 * deriv_1) - deriv_1 * deriv_1 - deriv_2
endif
end

15
plugins/local/non_h_ints_mu/print_jastrow_psi.irp.f Normal file
View File

@ -0,0 +1,15 @@
program print_j_psi
implicit none
integer :: i,j,a,b
do i = 1, elec_beta_num ! r2
do j = 1, elec_alpha_num ! r1
do a = elec_beta_num+1, mo_num ! r2
do b = elec_alpha_num+1, mo_num ! r1
print*,b,a,j,i
print*,c_ij_ab_jastrow(b,a,j,i)
enddo
enddo
enddo
enddo
end

104
plugins/local/non_h_ints_mu/qmckl.irp.f
View File

@ -75,3 +75,107 @@ BEGIN_PROVIDER [ integer*8, qmckl_ctx_jastrow ]
endif
END_PROVIDER
BEGIN_PROVIDER [ double precision, aos_in_r_array_qmckl, (ao_num,n_points_final_grid)]
&BEGIN_PROVIDER [ double precision, aos_grad_in_r_array_qmckl, (ao_num,n_points_final_grid,3)]
&BEGIN_PROVIDER [ double precision, aos_lapl_in_r_array_qmckl, (ao_num, n_points_final_grid)]
implicit none
BEGIN_DOC
! AOS computed with qmckl
END_DOC
use qmckl
integer*8 :: qmckl_ctx
integer(qmckl_exit_code) :: rc
qmckl_ctx = qmckl_context_create()
rc = qmckl_trexio_read(qmckl_ctx, trexio_file, 1_8*len(trim(trexio_filename)))
if (rc /= QMCKL_SUCCESS) then
print *, irp_here, 'qmckl error in read_trexio'
rc = qmckl_check(qmckl_ctx, rc)
stop -1
endif
rc = qmckl_set_point(qmckl_ctx, 'N', n_points_final_grid*1_8, final_grid_points, n_points_final_grid*3_8)
if (rc /= QMCKL_SUCCESS) then
print *, irp_here, 'qmckl error in set_electron_point'
rc = qmckl_check(qmckl_ctx, rc)
stop -1
endif
double precision, allocatable :: vgl(:,:,:)
allocate( vgl(ao_num,5,n_points_final_grid))
rc = qmckl_get_ao_basis_ao_vgl_inplace(qmckl_ctx, vgl, n_points_final_grid*ao_num*5_8)
if (rc /= QMCKL_SUCCESS) then
print *, irp_here, 'qmckl error in get_ao_vgl'
rc = qmckl_check(qmckl_ctx, rc)
stop -1
endif
integer :: i,k
do k=1,n_points_final_grid
do i=1,ao_num
aos_in_r_array_qmckl(i,k) = vgl(i,1,k)
aos_grad_in_r_array_qmckl(i,k,1) = vgl(i,2,k)
aos_grad_in_r_array_qmckl(i,k,2) = vgl(i,3,k)
aos_grad_in_r_array_qmckl(i,k,3) = vgl(i,4,k)
aos_lapl_in_r_array_qmckl(i,k) = vgl(i,5,k)
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [ double precision, mos_in_r_array_qmckl, (mo_num,n_points_final_grid)]
&BEGIN_PROVIDER [ double precision, mos_grad_in_r_array_qmckl, (mo_num,n_points_final_grid,3)]
&BEGIN_PROVIDER [ double precision, mos_lapl_in_r_array_qmckl, (mo_num, n_points_final_grid)]
implicit none
BEGIN_DOC
! moS computed with qmckl
END_DOC
use qmckl
integer*8 :: qmckl_ctx
integer(qmckl_exit_code) :: rc
qmckl_ctx = qmckl_context_create()
rc = qmckl_trexio_read(qmckl_ctx, trexio_file, 1_8*len(trim(trexio_filename)))
if (rc /= QMCKL_SUCCESS) then
print *, irp_here, 'qmckl error in read_trexio'
rc = qmckl_check(qmckl_ctx, rc)
stop -1
endif
rc = qmckl_set_point(qmckl_ctx, 'N', n_points_final_grid*1_8, final_grid_points, n_points_final_grid*3_8)
if (rc /= QMCKL_SUCCESS) then
print *, irp_here, 'qmckl error in set_electron_point'
rc = qmckl_check(qmckl_ctx, rc)
stop -1
endif
double precision, allocatable :: vgl(:,:,:)
allocate( vgl(mo_num,5,n_points_final_grid))
rc = qmckl_get_mo_basis_mo_vgl(qmckl_ctx, vgl, n_points_final_grid*mo_num*5_8)
if (rc /= QMCKL_SUCCESS) then
print *, irp_here, 'qmckl error in get_mo_vgl'
rc = qmckl_check(qmckl_ctx, rc)
stop -1
endif
integer :: i,k
do k=1,n_points_final_grid
do i=1,mo_num
mos_in_r_array_qmckl(i,k) = vgl(i,1,k)
mos_grad_in_r_array_qmckl(i,k,1) = vgl(i,2,k)
mos_grad_in_r_array_qmckl(i,k,2) = vgl(i,3,k)
mos_grad_in_r_array_qmckl(i,k,3) = vgl(i,4,k)
mos_lapl_in_r_array_qmckl(i,k) = vgl(i,5,k)
enddo
enddo
END_PROVIDER

165
plugins/local/non_h_ints_mu/tc_integ.irp.f
View File

@ -45,13 +45,91 @@ BEGIN_PROVIDER [double precision, int2_grad1_u12_ao, (ao_num, ao_num, n_points_f
print *, ' Numerical integration over r1 and r2 will be performed'
! TODO combine 1shot & int2_grad1_u12_ao_num
if(tc_save_mem) then
integer :: n_blocks, n_rest, n_pass
integer :: i_blocks, i_rest, i_pass, ii
double precision :: mem, n_double
double precision, allocatable :: tmp(:,:,:), xx(:)
double precision, allocatable :: tmp_grad1_u12(:,:,:)
PROVIDE final_weight_at_r_vector_extra aos_in_r_array_extra
allocate(tmp(n_points_extra_final_grid,ao_num,ao_num), xx(n_points_extra_final_grid))
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (j, i, jpoint) &
!$OMP SHARED (tmp, ao_num, n_points_extra_final_grid, final_weight_at_r_vector_extra, aos_in_r_array_extra_transp)
!$OMP DO COLLAPSE(2)
do j = 1, ao_num
do i = 1, ao_num
do jpoint = 1, n_points_extra_final_grid
tmp(jpoint,i,j) = final_weight_at_r_vector_extra(jpoint) * aos_in_r_array_extra_transp(jpoint,i) * aos_in_r_array_extra_transp(jpoint,j)
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
call total_memory(mem)
mem = max(1.d0, qp_max_mem - mem)
n_double = mem * 1.d8
n_blocks = int(min(n_double / (n_points_extra_final_grid * 4.d0), 1.d0*n_points_final_grid))
n_rest = int(mod(n_points_final_grid, n_blocks))
n_pass = int((n_points_final_grid - n_rest) / n_blocks)
call write_int(6, n_pass, 'Number of passes')
call write_int(6, n_blocks, 'Size of the blocks')
call write_int(6, n_rest, 'Size of the last block')
allocate(tmp_grad1_u12(n_points_extra_final_grid,n_blocks,3))
do i_pass = 1, n_pass
ii = (i_pass-1)*n_blocks + 1
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i_blocks, ipoint) &
!$OMP SHARED (n_blocks, n_points_extra_final_grid, ii, final_grid_points, xx, tmp_grad1_u12)
!$OMP DO
do i_blocks = 1, n_blocks
ipoint = ii - 1 + i_blocks ! r1
call get_grad1_u12_withsq_r1_seq(ipoint, n_points_extra_final_grid, tmp_grad1_u12(1,i_blocks,1), tmp_grad1_u12(1,i_blocks,2), tmp_grad1_u12(1,i_blocks,3), xx(1))
enddo
!$OMP END DO
!$OMP END PARALLEL
do m = 1, 3
call dgemm( "T", "N", ao_num*ao_num, n_blocks, n_points_extra_final_grid, 1.d0 &
, tmp(1,1,1), n_points_extra_final_grid, tmp_grad1_u12(1,1,m), n_points_extra_final_grid &
, 0.d0, int2_grad1_u12_ao(1,1,ii,m), ao_num*ao_num)
enddo
enddo
deallocate(tmp_grad1_u12)
if(n_rest .gt. 0) then
allocate(tmp_grad1_u12(n_points_extra_final_grid,n_rest,3))
ii = n_pass*n_blocks + 1
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i_rest, ipoint) &
!$OMP SHARED (n_rest, n_points_extra_final_grid, ii, final_grid_points, xx, tmp_grad1_u12)
!$OMP DO
do i_rest = 1, n_rest
ipoint = ii - 1 + i_rest ! r1
call get_grad1_u12_withsq_r1_seq(ipoint, n_points_extra_final_grid, tmp_grad1_u12(1,i_rest,1), tmp_grad1_u12(1,i_rest,2), tmp_grad1_u12(1,i_rest,3), xx(1))
enddo
!$OMP END DO
!$OMP END PARALLEL
do m = 1, 3
call dgemm( "T", "N", ao_num*ao_num, n_rest, n_points_extra_final_grid, 1.d0 &
, tmp(1,1,1), n_points_extra_final_grid, tmp_grad1_u12(1,1,m), n_points_extra_final_grid &
, 0.d0, int2_grad1_u12_ao(1,1,ii,m), ao_num*ao_num)
enddo
deallocate(tmp_grad1_u12)
endif
deallocate(tmp,xx)
else
! TODO combine 1shot & int2_grad1_u12_ao_num
PROVIDE int2_grad1_u12_ao_num
int2_grad1_u12_ao = int2_grad1_u12_ao_num
!PROVIDE int2_grad1_u12_ao_num_1shot
!int2_grad1_u12_ao = int2_grad1_u12_ao_num_1shot
! PROVIDE int2_grad1_u12_ao_num_1shot
! int2_grad1_u12_ao = int2_grad1_u12_ao_num_1shot
endif
elseif(tc_integ_type .eq. "semi-analytic") then
@ -177,13 +255,88 @@ BEGIN_PROVIDER [double precision, int2_grad1_u12_square_ao, (ao_num, ao_num, n_p
print *, ' Numerical integration over r1 and r2 will be performed'
! TODO combine 1shot & int2_grad1_u12_square_ao_num
if(tc_save_mem) then
integer :: n_blocks, n_rest, n_pass
integer :: i_blocks, i_rest, i_pass, ii
double precision :: mem, n_double
double precision, allocatable :: tmp(:,:,:), xx(:,:,:)
double precision, allocatable :: tmp_grad1_u12_squared(:,:)
PROVIDE final_weight_at_r_vector_extra aos_in_r_array_extra
allocate(tmp(n_points_extra_final_grid,ao_num,ao_num))
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (j, i, jpoint) &
!$OMP SHARED (tmp, ao_num, n_points_extra_final_grid, final_weight_at_r_vector_extra, aos_in_r_array_extra_transp)
!$OMP DO COLLAPSE(2)
do j = 1, ao_num
do i = 1, ao_num
do jpoint = 1, n_points_extra_final_grid
tmp(jpoint,i,j) = final_weight_at_r_vector_extra(jpoint) * aos_in_r_array_extra_transp(jpoint,i) * aos_in_r_array_extra_transp(jpoint,j)
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
call total_memory(mem)
mem = max(1.d0, qp_max_mem - mem)
n_double = mem * 1.d8
n_blocks = int(min(n_double / (n_points_extra_final_grid * 4.d0), 1.d0*n_points_final_grid))
n_rest = int(mod(n_points_final_grid, n_blocks))
n_pass = int((n_points_final_grid - n_rest) / n_blocks)
call write_int(6, n_pass, 'Number of passes')
call write_int(6, n_blocks, 'Size of the blocks')
call write_int(6, n_rest, 'Size of the last block')
allocate(tmp_grad1_u12_squared(n_points_extra_final_grid,n_blocks), xx(n_points_extra_final_grid,n_blocks,3))
do i_pass = 1, n_pass
ii = (i_pass-1)*n_blocks + 1
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i_blocks, ipoint) &
!$OMP SHARED (n_blocks, n_points_extra_final_grid, ii, xx, final_grid_points, tmp_grad1_u12_squared)
!$OMP DO
do i_blocks = 1, n_blocks
ipoint = ii - 1 + i_blocks ! r1
call get_grad1_u12_withsq_r1_seq(ipoint, n_points_extra_final_grid, xx(1,i_blocks,1), xx(1,i_blocks,2), xx(1,i_blocks,3), tmp_grad1_u12_squared(1,i_blocks))
enddo
!$OMP END DO
!$OMP END PARALLEL
call dgemm( "T", "N", ao_num*ao_num, n_blocks, n_points_extra_final_grid, -0.5d0 &
, tmp(1,1,1), n_points_extra_final_grid, tmp_grad1_u12_squared(1,1), n_points_extra_final_grid &
, 0.d0, int2_grad1_u12_square_ao(1,1,ii), ao_num*ao_num)
enddo
deallocate(tmp_grad1_u12_squared, xx)
if(n_rest .gt. 0) then
ii = n_pass*n_blocks + 1
allocate(tmp_grad1_u12_squared(n_points_extra_final_grid,n_rest), xx(n_points_extra_final_grid,n_rest,3))
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i_rest, ipoint) &
!$OMP SHARED (n_rest, n_points_extra_final_grid, ii, xx, final_grid_points, tmp_grad1_u12_squared)
!$OMP DO
do i_rest = 1, n_rest
ipoint = ii - 1 + i_rest ! r1
call get_grad1_u12_withsq_r1_seq(ipoint, n_points_extra_final_grid, xx(1,i_rest,1), xx(1,i_rest,2), xx(1,i_rest,3), tmp_grad1_u12_squared(1,i_rest))
enddo
!$OMP END DO
!$OMP END PARALLEL
call dgemm( "T", "N", ao_num*ao_num, n_rest, n_points_extra_final_grid, -0.5d0 &
, tmp(1,1,1), n_points_extra_final_grid, tmp_grad1_u12_squared(1,1), n_points_extra_final_grid &
, 0.d0, int2_grad1_u12_square_ao(1,1,ii), ao_num*ao_num)
deallocate(tmp_grad1_u12_squared, xx)
endif
deallocate(tmp)
else
! TODO combine 1shot & int2_grad1_u12_square_ao_num
PROVIDE int2_grad1_u12_square_ao_num
int2_grad1_u12_square_ao = int2_grad1_u12_square_ao_num
!PROVIDE int2_grad1_u12_square_ao_num_1shot
!int2_grad1_u12_square_ao = int2_grad1_u12_square_ao_num_1shot
endif
elseif(tc_integ_type .eq. "semi-analytic") then

10
plugins/local/non_h_ints_mu/tc_integ_num.irp.f
View File

@ -66,9 +66,7 @@
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i_blocks, ipoint) &
!$OMP SHARED (n_blocks, n_points_extra_final_grid, ii, &
!$OMP final_grid_points, tmp_grad1_u12, &
!$OMP tmp_grad1_u12_squared)
!$OMP SHARED (n_blocks, n_points_extra_final_grid, ii, final_grid_points, tmp_grad1_u12, tmp_grad1_u12_squared)
!$OMP DO
do i_blocks = 1, n_blocks
ipoint = ii - 1 + i_blocks ! r1
@ -102,9 +100,7 @@
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i_rest, ipoint) &
!$OMP SHARED (n_rest, n_points_extra_final_grid, ii, &
!$OMP final_grid_points, tmp_grad1_u12, &
!$OMP tmp_grad1_u12_squared)
!$OMP SHARED (n_rest, n_points_extra_final_grid, ii, final_grid_points, tmp_grad1_u12, tmp_grad1_u12_squared)
!$OMP DO
do i_rest = 1, n_rest
ipoint = ii - 1 + i_rest ! r1
@ -131,7 +127,7 @@
deallocate(tmp)
call wall_time(time1)
print*, ' wall time for int2_grad1_u12_ao_num & int2_grad1_u12_square_ao_num =', time1-time0
print*, ' wall time for int2_grad1_u12_ao_num & int2_grad1_u12_square_ao_num = (min)', (time1-time0) / 60.d0
call print_memory_usage()
END_PROVIDER

157
plugins/local/non_h_ints_mu/test_mu_of_r_tc.irp.f Normal file
View File

@ -0,0 +1,157 @@
program test_mu_of_r_tc
implicit none
BEGIN_DOC
! TODO
END_DOC
! You specify that you want to avoid any contribution from
! orbitals coming from core
call test_grad_f_mean_field
call test_grad_mu_mf
call plot_mu_of_r_mf
end
subroutine test_grad_f_mean_field
implicit none
integer :: i_point,k
double precision :: weight,r(3)
double precision :: grad_f_mf_ab(3), grad_two_bod_dens(3)
double precision :: grad_dm_a(3), grad_dm_b(3)
double precision :: f_mf_ab,two_bod_dens, dm_a, dm_b
double precision :: num_grad_f_mf_ab(3), num_grad_two_bod_dens(3)
double precision :: num_grad_dm_a(3), num_grad_dm_b(3)
double precision :: f_mf_ab_p,f_mf_ab_m
double precision :: two_bod_dens_p, two_bod_dens_m
double precision :: dm_a_p, dm_a_m
double precision :: dm_b_p, dm_b_m
double precision :: rbis(3), dr
double precision :: accu_grad_f_mf_ab(3),accu_grad_two_bod_dens(3)
double precision :: accu_grad_dm_a(3),accu_grad_dm_b(3)
double precision :: accu_f_mf_ab, accu_two_bod_dens, accu_dm_a, accu_dm_b
dr = 0.00001d0
accu_f_mf_ab = 0.d0
accu_two_bod_dens = 0.d0
accu_dm_a = 0.d0
accu_dm_b = 0.d0
accu_grad_f_mf_ab = 0.d0
accu_grad_two_bod_dens = 0.d0
accu_grad_dm_a = 0.d0
accu_grad_dm_b = 0.d0
do i_point = 1, n_points_final_grid
r(1:3) = final_grid_points(1:3,i_point)
weight = final_weight_at_r_vector(i_point)
call get_grad_f_mf_ab(r,grad_f_mf_ab, grad_two_bod_dens,f_mf_ab,two_bod_dens, dm_a, dm_b,grad_dm_a, grad_dm_b)
call get_f_mf_ab(r,f_mf_ab_p,two_bod_dens_p, dm_a_p, dm_b_p)
accu_f_mf_ab += weight * dabs(f_mf_ab - f_mf_ab_p)
accu_two_bod_dens += weight * dabs(two_bod_dens - two_bod_dens_p)
accu_dm_a += weight*dabs(dm_a - dm_a_p)
accu_dm_b += weight*dabs(dm_b - dm_b_p)
do k = 1, 3
rbis = r
rbis(k) += dr
call get_f_mf_ab(rbis,f_mf_ab_p,two_bod_dens_p, dm_a_p, dm_b_p)
rbis = r
rbis(k) -= dr
call get_f_mf_ab(rbis,f_mf_ab_m,two_bod_dens_m, dm_a_m, dm_b_m)
num_grad_f_mf_ab(k) = (f_mf_ab_p - f_mf_ab_m)/(2.d0*dr)
num_grad_two_bod_dens(k) = (two_bod_dens_p - two_bod_dens_m)/(2.d0*dr)
num_grad_dm_a(k) = (dm_a_p - dm_a_m)/(2.d0*dr)
num_grad_dm_b(k) = (dm_b_p - dm_b_m)/(2.d0*dr)
enddo
do k = 1, 3
accu_grad_f_mf_ab(k) += weight * dabs(grad_f_mf_ab(k) - num_grad_f_mf_ab(k))
accu_grad_two_bod_dens(k) += weight * dabs(grad_two_bod_dens(k) - num_grad_two_bod_dens(k))
accu_grad_dm_a(k) += weight * dabs(grad_dm_a(k) - num_grad_dm_a(k))
accu_grad_dm_b(k) += weight * dabs(grad_dm_b(k) - num_grad_dm_b(k))
enddo
enddo
print*,'accu_f_mf_ab = ',accu_f_mf_ab
print*,'accu_two_bod_dens = ',accu_two_bod_dens
print*,'accu_dm_a = ',accu_dm_a
print*,'accu_dm_b = ',accu_dm_b
print*,'accu_grad_f_mf_ab = '
print*,accu_grad_f_mf_ab
print*,'accu_grad_two_bod_dens = '
print*,accu_grad_two_bod_dens
print*,'accu_dm_a = '
print*,accu_grad_dm_a
print*,'accu_dm_b = '
print*,accu_grad_dm_b
end
subroutine test_grad_mu_mf
implicit none
integer :: i_point,k
double precision :: weight,r(3),rbis(3)
double precision :: mu_mf, dm,grad_mu_mf(3), grad_dm(3)
double precision :: mu_mf_p, mu_mf_m, dm_m, dm_p, num_grad_mu_mf(3),dr, num_grad_dm(3)
double precision :: accu_mu, accu_dm, accu_grad_dm(3), accu_grad_mu_mf(3)
dr = 0.00001d0
accu_grad_mu_mf = 0.d0
accu_mu = 0.d0
accu_grad_dm = 0.d0
accu_dm = 0.d0
do i_point = 1, n_points_final_grid
r(1:3) = final_grid_points(1:3,i_point)
weight = final_weight_at_r_vector(i_point)
call grad_mu_of_r_mean_field(r,mu_mf, dm, grad_mu_mf, grad_dm)
call mu_of_r_mean_field(r,mu_mf_p, dm_p)
accu_mu += weight*dabs(mu_mf_p - mu_mf)
accu_dm += weight*dabs(dm_p - dm)
do k = 1, 3
rbis = r
rbis(k) += dr
call mu_of_r_mean_field(rbis,mu_mf_p, dm_p)
rbis = r
rbis(k) -= dr
call mu_of_r_mean_field(rbis,mu_mf_m, dm_m)
num_grad_mu_mf(k) = (mu_mf_p - mu_mf_m)/(2.d0*dr)
num_grad_dm(k) = (dm_p - dm_m)/(2.d0*dr)
enddo
do k = 1, 3
accu_grad_dm(k)+= weight *dabs(num_grad_dm(k) - grad_dm(k))
accu_grad_mu_mf(k)+= weight *dabs(num_grad_mu_mf(k) - grad_mu_mf(k))
enddo
enddo
print*,'accu_mu = ',accu_mu
print*,'accu_dm = ',accu_dm
print*,'accu_grad_dm = '
print*, accu_grad_dm
print*,'accu_grad_mu_mf = '
print*, accu_grad_mu_mf
end
subroutine plot_mu_of_r_mf
implicit none
include 'constants.include.F'
integer :: ipoint,npoint
double precision :: dx,r(3),xmax,xmin
double precision :: accu_mu,accu_nelec,mu_mf, dm,mu_mf_tc
character*(128) :: output
integer :: i_unit_output,getUnitAndOpen
output=trim(ezfio_filename)//'.mu_mf'
i_unit_output = getUnitAndOpen(output,'w')
xmax = 5.D0
xmin = 0.d0
npoint = 10000
dx = (xmax - xmin)/dble(npoint)
r = 0.d0
r(1) = xmin
accu_mu = 0.d0
accu_nelec = 0.d0
do ipoint = 1, npoint
call mu_of_r_mean_field(r,mu_mf, dm)
call mu_of_r_mean_field_tc(r,mu_mf_tc, dm)
write(i_unit_output,'(100(F16.10,X))')r(1),mu_mf,mu_mf_tc,dm
accu_mu += mu_mf * dm * r(1)**2*dx*4.D0*pi
accu_nelec += dm * r(1)**2*dx*4.D0*pi
r(1) += dx
enddo
print*,'nelec = ',accu_nelec
print*,'mu average = ',accu_mu/accu_nelec
end

24
plugins/local/non_h_ints_mu/test_non_h_ints.irp.f
View File

@ -1125,6 +1125,7 @@ subroutine test_fit_coef_A1()
double precision :: accu, norm, diff
double precision, allocatable :: A1(:,:)
double precision, allocatable :: A2(:,:,:,:), tmp(:,:,:)
double precision, allocatable :: tmp1(:,:,:), tmp2(:,:,:)
! ---
@ -1165,16 +1166,17 @@ subroutine test_fit_coef_A1()
call wall_time(t1)
allocate(tmp(ao_num,ao_num,n_points_final_grid))
allocate(tmp1(ao_num,ao_num,n_points_final_grid), tmp2(ao_num,ao_num,n_points_final_grid))
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i, j, ipoint) &
!$OMP SHARED (n_points_final_grid, ao_num, final_weight_at_r_vector, aos_in_r_array_transp, tmp)
!$OMP SHARED (n_points_final_grid, ao_num, final_weight_at_r_vector, aos_in_r_array_transp, tmp1, tmp2)
!$OMP DO COLLAPSE(2)
do j = 1, ao_num
do i = 1, ao_num
do ipoint = 1, n_points_final_grid
tmp(i,j,ipoint) = dsqrt(final_weight_at_r_vector(ipoint)) * aos_in_r_array_transp(ipoint,i) * aos_in_r_array_transp(ipoint,j)
tmp1(i,j,ipoint) = final_weight_at_r_vector(ipoint) * aos_in_r_array_transp(ipoint,i) * aos_in_r_array_transp(ipoint,j)
tmp2(i,j,ipoint) = aos_in_r_array_transp(ipoint,i) * aos_in_r_array_transp(ipoint,j)
enddo
enddo
enddo
@ -1184,9 +1186,9 @@ subroutine test_fit_coef_A1()
allocate(A2(ao_num,ao_num,ao_num,ao_num))
call dgemm( "N", "T", ao_num*ao_num, ao_num*ao_num, n_points_final_grid, 1.d0 &
, tmp(1,1,1), ao_num*ao_num, tmp(1,1,1), ao_num*ao_num &
, tmp1(1,1,1), ao_num*ao_num, tmp2(1,1,1), ao_num*ao_num &
, 0.d0, A2(1,1,1,1), ao_num*ao_num)
deallocate(tmp)
deallocate(tmp1, tmp2)
call wall_time(t2)
print*, ' WALL TIME FOR A2 (min) =', (t2-t1)/60.d0
@ -1238,6 +1240,7 @@ subroutine test_fit_coef_inv()
double precision, allocatable :: A1(:,:), A1_inv(:,:), A1_tmp(:,:)
double precision, allocatable :: A2(:,:,:,:), tmp(:,:,:), A2_inv(:,:,:,:)
double precision, allocatable :: U(:,:), D(:), Vt(:,:), work(:), A2_tmp(:,:,:,:)
double precision, allocatable :: tmp1(:,:,:), tmp2(:,:,:)
cutoff_svd = 5d-8
@ -1286,16 +1289,17 @@ subroutine test_fit_coef_inv()
call wall_time(t1)
allocate(tmp(n_points_final_grid,ao_num,ao_num))
allocate(tmp1(n_points_final_grid,ao_num,ao_num), tmp2(n_points_final_grid,ao_num,ao_num))
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i, j, ipoint) &
!$OMP SHARED (n_points_final_grid, ao_num, final_weight_at_r_vector, aos_in_r_array_transp, tmp)
!$OMP SHARED (n_points_final_grid, ao_num, final_weight_at_r_vector, aos_in_r_array_transp, tmp1, tmp2)
!$OMP DO COLLAPSE(2)
do j = 1, ao_num
do i = 1, ao_num
do ipoint = 1, n_points_final_grid
tmp(ipoint,i,j) = dsqrt(final_weight_at_r_vector(ipoint)) * aos_in_r_array_transp(ipoint,i) * aos_in_r_array_transp(ipoint,j)
tmp1(ipoint,i,j) = final_weight_at_r_vector(ipoint) * aos_in_r_array_transp(ipoint,i) * aos_in_r_array_transp(ipoint,j)
tmp2(ipoint,i,j) = aos_in_r_array_transp(ipoint,i) * aos_in_r_array_transp(ipoint,j)
enddo
enddo
enddo
@ -1305,10 +1309,10 @@ subroutine test_fit_coef_inv()
allocate(A2(ao_num,ao_num,ao_num,ao_num))
call dgemm( "T", "N", ao_num*ao_num, ao_num*ao_num, n_points_final_grid, 1.d0 &
, tmp(1,1,1), n_points_final_grid, tmp(1,1,1), n_points_final_grid &
, tmp1(1,1,1), n_points_final_grid, tmp2(1,1,1), n_points_final_grid &
, 0.d0, A2(1,1,1,1), ao_num*ao_num)
deallocate(tmp)
deallocate(tmp1, tmp2)
call wall_time(t2)
print*, ' WALL TIME FOR A2 (min) =', (t2-t1)/60.d0

164
plugins/local/non_h_ints_mu/total_tc_int.irp.f
View File

@ -33,8 +33,10 @@ BEGIN_PROVIDER [double precision, ao_two_e_tc_tot, (ao_num, ao_num, ao_num, ao_n
double precision :: weight1, ao_k_r, ao_i_r
double precision :: der_envsq_x, der_envsq_y, der_envsq_z, lap_envsq
double precision :: time0, time1
double precision, allocatable :: b_mat(:,:,:,:), c_mat(:,:,:)
double precision, allocatable :: c_mat(:,:,:)
logical, external :: ao_two_e_integral_zero
double precision, external :: get_ao_two_e_integral
double precision, external :: ao_two_e_integral
PROVIDe tc_integ_type
PROVIDE env_type
@ -53,7 +55,9 @@ BEGIN_PROVIDER [double precision, ao_two_e_tc_tot, (ao_num, ao_num, ao_num, ao_n
print*, ' Reading ao_two_e_tc_tot from ', trim(ezfio_filename) // '/work/ao_two_e_tc_tot'
open(unit=11, form="unformatted", file=trim(ezfio_filename)//'/work/ao_two_e_tc_tot', action="read")
read(11) ao_two_e_tc_tot
do i = 1, ao_num
read(11) ao_two_e_tc_tot(:,:,:,i)
enddo
close(11)
else
@ -65,8 +69,39 @@ BEGIN_PROVIDER [double precision, ao_two_e_tc_tot, (ao_num, ao_num, ao_num, ao_n
PROVIDE int2_grad1_u12_square_ao
allocate(c_mat(n_points_final_grid,ao_num,ao_num))
if(tc_save_mem_loops) then
print*, ' LOOPS are used to evaluate Hermitian part of ao_two_e_tc_tot ...'
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i, j, k, l, ipoint, ao_i_r, ao_k_r, weight1) &
!$OMP SHARED (ao_num, n_points_final_grid, ao_two_e_tc_tot, &
!$OMP aos_in_r_array_transp, final_weight_at_r_vector, int2_grad1_u12_square_ao)
!$OMP DO COLLAPSE(3)
do i = 1, ao_num
do k = 1, ao_num
do l = 1, ao_num
do j = 1, ao_num
ao_two_e_tc_tot(j,l,k,i) = 0.d0
do ipoint = 1, n_points_final_grid
weight1 = final_weight_at_r_vector(ipoint)
ao_i_r = aos_in_r_array_transp(ipoint,i)
ao_k_r = aos_in_r_array_transp(ipoint,k)
ao_two_e_tc_tot(j,l,k,i) = ao_two_e_tc_tot(j,l,k,i) + int2_grad1_u12_square_ao(j,l,ipoint) * weight1 * ao_i_r * ao_k_r
enddo
enddo
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
else
print*, ' DGEMM are used to evaluate Hermitian part of ao_two_e_tc_tot ...'
allocate(c_mat(n_points_final_grid,ao_num,ao_num))
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i, k, ipoint) &
@ -81,10 +116,11 @@ BEGIN_PROVIDER [double precision, ao_two_e_tc_tot, (ao_num, ao_num, ao_num, ao_n
enddo
!$OMP END DO
!$OMP END PARALLEL
call dgemm( "N", "N", ao_num*ao_num, ao_num*ao_num, n_points_final_grid, 1.d0 &
, int2_grad1_u12_square_ao(1,1,1), ao_num*ao_num, c_mat(1,1,1), n_points_final_grid &
, 0.d0, ao_two_e_tc_tot, ao_num*ao_num)
, 0.d0, ao_two_e_tc_tot(1,1,1,1), ao_num*ao_num)
deallocate(c_mat)
endif
FREE int2_grad1_u12_square_ao
@ -96,6 +132,7 @@ BEGIN_PROVIDER [double precision, ao_two_e_tc_tot, (ao_num, ao_num, ao_num, ao_n
! an additional term is added here directly instead of
! being added in int2_grad1_u12_square_ao for performance
allocate(c_mat(n_points_final_grid,ao_num,ao_num))
PROVIDE int2_u2_env2
!$OMP PARALLEL &
@ -127,10 +164,13 @@ BEGIN_PROVIDER [double precision, ao_two_e_tc_tot, (ao_num, ao_num, ao_num, ao_n
, int2_u2_env2(1,1,1), ao_num*ao_num, c_mat(1,1,1), n_points_final_grid &
, 1.d0, ao_two_e_tc_tot(1,1,1,1), ao_num*ao_num)
deallocate(c_mat)
FREE int2_u2_env2
endif ! use_ipp
deallocate(c_mat)
call wall_time(time1)
print*, ' done with Hermitian part after (min) ', (time1 - time0) / 60.d0
call print_memory_usage()
! ---
@ -138,13 +178,48 @@ BEGIN_PROVIDER [double precision, ao_two_e_tc_tot, (ao_num, ao_num, ao_num, ao_n
PROVIDE int2_grad1_u12_ao
allocate(b_mat(n_points_final_grid,ao_num,ao_num,3))
if(tc_save_mem_loops) then
print*, ' LOOPS are used to evaluate non-Hermitian part of ao_two_e_tc_tot ...'
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i, j, k, l, ipoint, ao_i_r, ao_k_r, weight1) &
!$OMP SHARED (ao_num, n_points_final_grid, ao_two_e_tc_tot, &
!$OMP aos_in_r_array_transp, final_weight_at_r_vector, &
!$OMP int2_grad1_u12_ao, aos_grad_in_r_array_transp_bis)
!$OMP DO COLLAPSE(3)
do i = 1, ao_num
do k = 1, ao_num
do l = 1, ao_num
do j = 1, ao_num
do ipoint = 1, n_points_final_grid
weight1 = 0.5d0 * final_weight_at_r_vector(ipoint)
ao_i_r = aos_in_r_array_transp(ipoint,i)
ao_k_r = aos_in_r_array_transp(ipoint,k)
ao_two_e_tc_tot(j,l,k,i) = ao_two_e_tc_tot(j,l,k,i) &
- weight1 * int2_grad1_u12_ao(j,l,ipoint,1) * (ao_k_r * aos_grad_in_r_array_transp_bis(ipoint,i,1) - ao_i_r * aos_grad_in_r_array_transp_bis(ipoint,k,1)) &
- weight1 * int2_grad1_u12_ao(j,l,ipoint,2) * (ao_k_r * aos_grad_in_r_array_transp_bis(ipoint,i,2) - ao_i_r * aos_grad_in_r_array_transp_bis(ipoint,k,2)) &
- weight1 * int2_grad1_u12_ao(j,l,ipoint,3) * (ao_k_r * aos_grad_in_r_array_transp_bis(ipoint,i,3) - ao_i_r * aos_grad_in_r_array_transp_bis(ipoint,k,3))
enddo
enddo
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
else
print*, ' DGEMM are used to evaluate non-Hermitian part of ao_two_e_tc_tot ...'
allocate(c_mat(n_points_final_grid,ao_num,ao_num))
do m = 1, 3
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i, k, ipoint, weight1, ao_i_r, ao_k_r) &
!$OMP SHARED (aos_in_r_array_transp, aos_grad_in_r_array_transp_bis, b_mat, &
!$OMP ao_num, n_points_final_grid, final_weight_at_r_vector)
!$OMP SHARED (aos_in_r_array_transp, aos_grad_in_r_array_transp_bis, c_mat, &
!$OMP ao_num, n_points_final_grid, final_weight_at_r_vector, m)
!$OMP DO SCHEDULE (static)
do i = 1, ao_num
do k = 1, ao_num
@ -154,23 +229,20 @@ BEGIN_PROVIDER [double precision, ao_two_e_tc_tot, (ao_num, ao_num, ao_num, ao_n
ao_i_r = aos_in_r_array_transp(ipoint,i)
ao_k_r = aos_in_r_array_transp(ipoint,k)
b_mat(ipoint,k,i,1) = weight1 * (ao_k_r * aos_grad_in_r_array_transp_bis(ipoint,i,1) - ao_i_r * aos_grad_in_r_array_transp_bis(ipoint,k,1))
b_mat(ipoint,k,i,2) = weight1 * (ao_k_r * aos_grad_in_r_array_transp_bis(ipoint,i,2) - ao_i_r * aos_grad_in_r_array_transp_bis(ipoint,k,2))
b_mat(ipoint,k,i,3) = weight1 * (ao_k_r * aos_grad_in_r_array_transp_bis(ipoint,i,3) - ao_i_r * aos_grad_in_r_array_transp_bis(ipoint,k,3))
c_mat(ipoint,k,i) = weight1 * (ao_k_r * aos_grad_in_r_array_transp_bis(ipoint,i,m) - ao_i_r * aos_grad_in_r_array_transp_bis(ipoint,k,m))
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
do m = 1, 3
call dgemm( "N", "N", ao_num*ao_num, ao_num*ao_num, n_points_final_grid, -1.d0 &
, int2_grad1_u12_ao(1,1,1,m), ao_num*ao_num, b_mat(1,1,1,m), n_points_final_grid &
, int2_grad1_u12_ao(1,1,1,m), ao_num*ao_num, c_mat(1,1,1), n_points_final_grid &
, 1.d0, ao_two_e_tc_tot(1,1,1,1), ao_num*ao_num)
enddo
deallocate(b_mat)
deallocate(c_mat)
FREE int2_grad1_u12_ao
end if
if(tc_integ_type .eq. "semi-analytic") then
FREE int2_grad1_u2e_ao
@ -178,30 +250,72 @@ BEGIN_PROVIDER [double precision, ao_two_e_tc_tot, (ao_num, ao_num, ao_num, ao_n
endif ! var_tc
call wall_time(time1)
print*, ' done with non-Hermitian part after (min) ', (time1 - time0) / 60.d0
call print_memory_usage()
! ---
call sum_A_At(ao_two_e_tc_tot(1,1,1,1), ao_num*ao_num)
PROVIDE ao_integrals_map
! ---
logical :: integ_zero
double precision :: integ_val
print*, ' adding ERI to ao_two_e_tc_tot ...'
if(tc_save_mem) then
print*, ' ao_integrals_map will not be used'
!$OMP PARALLEL DEFAULT(NONE) &
!$OMP SHARED(ao_num, ao_two_e_tc_tot, ao_integrals_map) &
!$OMP PRIVATE(i, j, k, l)
!$OMP DO
!$OMP PRIVATE(i, j, k, l, integ_zero, integ_val) &
!$OMP SHARED(ao_num, ao_two_e_tc_tot)
!$OMP DO COLLAPSE(3)
do j = 1, ao_num
do l = 1, ao_num
do i = 1, ao_num
do k = 1, ao_num
! < 1:i, 2:j | 1:k, 2:l >
ao_two_e_tc_tot(k,i,l,j) = ao_two_e_tc_tot(k,i,l,j) + get_ao_two_e_integral(i, j, k, l, ao_integrals_map)
integ_zero = ao_two_e_integral_zero(i,j,k,l)
if(.not. integ_zero) then
! i,k : r1 j,l : r2
integ_val = ao_two_e_integral(i,k,j,l)
ao_two_e_tc_tot(k,i,l,j) = ao_two_e_tc_tot(k,i,l,j) + integ_val
endif
enddo
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
else
! print*, ' ao_integrals_map will be used'
! PROVIDE ao_integrals_map
print*,'Cholesky vectors will be used '
double precision :: get_ao_integ_chol,eri
eri = get_ao_integ_chol(1,1,1,1) ! FOR OPENMP
!$OMP PARALLEL DEFAULT(NONE) &
!!! !$OMP SHARED(ao_num, ao_two_e_tc_tot, ao_integrals_map) &
!$OMP SHARED(ao_num, ao_two_e_tc_tot) &
!$OMP PRIVATE(i, j, k, l,eri)
!$OMP DO COLLAPSE(3)
do j = 1, ao_num
do l = 1, ao_num
do i = 1, ao_num
do k = 1, ao_num
! < 1:i, 2:j | 1:k, 2:l >
! eri = get_ao_two_e_integral(i, j, k, l, ao_integrals_map)
eri = get_ao_integ_chol(i,k,j,l)
ao_two_e_tc_tot(k,i,l,j) = ao_two_e_tc_tot(k,i,l,j) + eri
enddo
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
! FREE ao_integrals_map
endif
if(tc_integ_type .eq. "numeric") then
if((tc_integ_type .eq. "numeric") .and. (.not. tc_save_mem)) then
FREE int2_grad1_u12_ao_num int2_grad1_u12_square_ao_num
endif
@ -211,7 +325,9 @@ BEGIN_PROVIDER [double precision, ao_two_e_tc_tot, (ao_num, ao_num, ao_num, ao_n
print*, ' Saving ao_two_e_tc_tot in ', trim(ezfio_filename) // '/work/ao_two_e_tc_tot'
open(unit=11, form="unformatted", file=trim(ezfio_filename)//'/work/ao_two_e_tc_tot', action="write")
call ezfio_set_work_empty(.False.)
write(11) ao_two_e_tc_tot
do i = 1, ao_num
write(11) ao_two_e_tc_tot(:,:,:,i)
enddo
close(11)
call ezfio_set_tc_keywords_io_tc_integ('Read')
endif

1059
plugins/local/non_hermit_dav/biorthog.irp.f
View File

File diff suppressed because it is too large Load Diff

119
plugins/local/non_hermit_dav/lapack_diag_non_hermit.irp.f
View File

@ -273,60 +273,6 @@ end
! ---
subroutine lapack_diag_non_sym_right(n, A, WR, WI, VR)
implicit none
integer, intent(in) :: n
double precision, intent(in) :: A(n,n)
double precision, intent(out) :: WR(n), WI(n), VR(n,n)
integer :: i, lda, ldvl, ldvr, LWORK, INFO
double precision, allocatable :: Atmp(:,:), WORK(:), VL(:,:)
lda = n
ldvl = 1
ldvr = n
allocate( Atmp(n,n), VL(1,1) )
Atmp(1:n,1:n) = A(1:n,1:n)
allocate(WORK(1))
LWORK = -1
call dgeev('N', 'V', n, Atmp, lda, WR, WI, VL, ldvl, VR, ldvr, WORK, LWORK, INFO)
if(INFO.gt.0)then
print*,'dgeev failed !!',INFO
stop
endif
LWORK = max(int(WORK(1)), 1) ! this is the optimal size of WORK
deallocate(WORK)
allocate(WORK(LWORK))
! Actual diagonalization
call dgeev('N', 'V', n, Atmp, lda, WR, WI, VL, ldvl, VR, ldvr, WORK, LWORK, INFO)
if(INFO.ne.0) then
print*,'dgeev failed !!', INFO
stop
endif
deallocate(Atmp, WORK, VL)
! print *, ' JOBL = F'
! print *, ' eigenvalues'
! do i = 1, n
! write(*, '(1000(F16.10,X))') WR(i), WI(i)
! enddo
! print *, ' right eigenvect'
! do i = 1, n
! write(*, '(1000(F16.10,X))') VR(:,i)
! enddo
end
! ---
subroutine non_hrmt_real_diag(n, A, leigvec, reigvec, n_real_eigv, eigval)
BEGIN_DOC
@ -1780,70 +1726,6 @@ end
! ---
subroutine check_weighted_biorthog(n, m, W, Vl, Vr, thr_d, thr_nd, accu_d, accu_nd, S, stop_ifnot)
implicit none
integer, intent(in) :: n, m
double precision, intent(in) :: Vl(n,m), Vr(n,m), W(n,n)
double precision, intent(in) :: thr_d, thr_nd
logical, intent(in) :: stop_ifnot
double precision, intent(out) :: accu_d, accu_nd, S(m,m)
integer :: i, j
double precision, allocatable :: SS(:,:), tmp(:,:)
print *, ' check weighted bi-orthogonality'
! ---
allocate(tmp(m,n))
call dgemm( 'T', 'N', m, n, n, 1.d0 &
, Vl, size(Vl, 1), W, size(W, 1) &
, 0.d0, tmp, size(tmp, 1) )
call dgemm( 'N', 'N', m, m, n, 1.d0 &
, tmp, size(tmp, 1), Vr, size(Vr, 1) &
, 0.d0, S, size(S, 1) )
deallocate(tmp)
!print *, ' overlap matrix:'
!do i = 1, m
! write(*,'(1000(F16.10,X))') S(i,:)
!enddo
accu_d = 0.d0
accu_nd = 0.d0
do i = 1, m
do j = 1, m
if(i==j) then
accu_d = accu_d + dabs(S(i,i))
else
accu_nd = accu_nd + S(j,i) * S(j,i)
endif
enddo
enddo
accu_nd = dsqrt(accu_nd)
print *, ' accu_nd = ', accu_nd
print *, ' accu_d = ', dabs(accu_d-dble(m))/dble(m)
! ---
if( stop_ifnot .and. ((accu_nd .gt. thr_nd) .or. dabs(accu_d-dble(m))/dble(m) .gt. thr_d) ) then
print *, ' non bi-orthogonal vectors !'
print *, ' accu_nd = ', accu_nd
print *, ' accu_d = ', dabs(accu_d-dble(m))/dble(m)
!print *, ' overlap matrix:'
!do i = 1, m
! write(*,'(1000(F16.10,X))') S(i,:)
!enddo
stop
endif
end
! ---
subroutine check_biorthog(n, m, Vl, Vr, accu_d, accu_nd, S, thr_d, thr_nd, stop_ifnot)
implicit none
@ -2144,6 +2026,7 @@ subroutine impose_biorthog_degen_eigvec(n, deg_num, e0, L0, R0)
enddo
!print*,' accu_nd after = ', accu_nd
if(accu_nd .gt. 1d-12) then
print*, ' accu_nd =', accu_nd
print*, ' your strategy for degenerates orbitals failed !'
print*, m, 'deg on', i
stop

670
plugins/local/non_hermit_dav/new_routines.irp.f
View File

@ -1,670 +0,0 @@
subroutine non_hrmt_diag_split_degen_bi_orthog(n, A, leigvec, reigvec, n_real_eigv, eigval)
BEGIN_DOC
!
! routine which returns the sorted REAL EIGENVALUES ONLY and corresponding LEFT/RIGHT eigenvetors
!
! of a non hermitian matrix A(n,n)
!
! n_real_eigv is the number of real eigenvalues, which might be smaller than the dimension "n"
!
END_DOC
implicit none
integer, intent(in) :: n
double precision, intent(in) :: A(n,n)
integer, intent(out) :: n_real_eigv
double precision, intent(out) :: reigvec(n,n), leigvec(n,n), eigval(n)
double precision, allocatable :: reigvec_tmp(:,:), leigvec_tmp(:,:)
integer :: i, j, n_degen,k , iteration
double precision :: shift_current
double precision :: r,thr,accu_d, accu_nd
integer, allocatable :: iorder_origin(:),iorder(:)
double precision, allocatable :: WR(:), WI(:), Vl(:,:), VR(:,:),S(:,:)
double precision, allocatable :: Aw(:,:),diag_elem(:),A_save(:,:)
double precision, allocatable :: im_part(:),re_part(:)
double precision :: accu,thr_cut, thr_norm=1d0
thr_cut = 1.d-15
print*,'Computing the left/right eigenvectors ...'
print*,'Using the degeneracy splitting algorithm'
! initialization
shift_current = 1.d-15
iteration = 0
print*,'***** iteration = ',iteration
! pre-processing the matrix :: sorting by diagonal elements
allocate(reigvec_tmp(n,n), leigvec_tmp(n,n))
allocate(diag_elem(n),iorder_origin(n),A_save(n,n))
! print*,'Aw'
do i = 1, n
iorder_origin(i) = i
diag_elem(i) = A(i,i)
! write(*,'(100(F16.10,X))')A(:,i)
enddo
call dsort(diag_elem, iorder_origin, n)
do i = 1, n
do j = 1, n
A_save(j,i) = A(iorder_origin(j),iorder_origin(i))
enddo
enddo
allocate(WR(n), WI(n), VL(n,n), VR(n,n), Aw(n,n))
allocate(im_part(n),iorder(n))
allocate( S(n,n) )
Aw = A_save
call cancel_small_elmts(aw,n,thr_cut)
call lapack_diag_non_sym(n,Aw,WR,WI,VL,VR)
do i = 1, n
im_part(i) = -dabs(WI(i))
iorder(i) = i
enddo
call dsort(im_part, iorder, n)
n_real_eigv = 0
do i = 1, n
if(dabs(WI(i)).lt.1.d-20)then
n_real_eigv += 1
else
! print*,'Found an imaginary component to eigenvalue'
! print*,'Re(i) + Im(i)',WR(i),WI(i)
endif
enddo
if(n_real_eigv.ne.n)then
shift_current = max(10.d0 * dabs(im_part(1)),shift_current*10.d0)
print*,'Largest imaginary part found in eigenvalues = ',im_part(1)
print*,'Splitting the degeneracies by ',shift_current
else
print*,'All eigenvalues are real !'
endif
do while(n_real_eigv.ne.n)
iteration += 1
print*,'***** iteration = ',iteration
if(shift_current.gt.1.d-3)then
print*,'shift_current > 1.d-3 !!'
print*,'Your matrix intrinsically contains complex eigenvalues'
stop
endif
Aw = A_save
call cancel_small_elmts(Aw,n,thr_cut)
call split_matrix_degen(Aw,n,shift_current)
call lapack_diag_non_sym(n,Aw,WR,WI,VL,VR)
n_real_eigv = 0
do i = 1, n
if(dabs(WI(i)).lt.1.d-20)then
n_real_eigv+= 1
else
! print*,'Found an imaginary component to eigenvalue'
! print*,'Re(i) + Im(i)',WR(i),WI(i)
endif
enddo
if(n_real_eigv.ne.n)then
do i = 1, n
im_part(i) = -dabs(WI(i))
iorder(i) = i
enddo
call dsort(im_part, iorder, n)
shift_current = max(10.d0 * dabs(im_part(1)),shift_current*10.d0)
print*,'Largest imaginary part found in eigenvalues = ',im_part(1)
print*,'Splitting the degeneracies by ',shift_current
else
print*,'All eigenvalues are real !'
endif
enddo
!!!!!!!!!!!!!!!! SORTING THE EIGENVALUES
do i = 1, n
eigval(i) = WR(i)
iorder(i) = i
enddo
call dsort(eigval,iorder,n)
do i = 1, n
! print*,'eigval(i) = ',eigval(i)
reigvec_tmp(:,i) = VR(:,iorder(i))
leigvec_tmp(:,i) = Vl(:,iorder(i))
enddo
!!! ONCE ALL EIGENVALUES ARE REAL ::: CHECK BI-ORTHONORMALITY
! check bi-orthogonality
call check_biorthog(n, n, leigvec_tmp, reigvec_tmp, accu_d, accu_nd, S, thresh_biorthog_diag, thresh_biorthog_nondiag, .false.)
print *, ' accu_nd bi-orthog = ', accu_nd
if(accu_nd .lt. thresh_biorthog_nondiag) then
print *, ' bi-orthogonality: ok'
else
print *, ' '
print *, ' bi-orthogonality: not imposed yet'
print *, ' '
print *, ' '
print *, ' orthog between degen eigenvect'
print *, ' '
double precision, allocatable :: S_nh_inv_half(:,:)
allocate(S_nh_inv_half(n,n))
logical :: complex_root
deallocate(S_nh_inv_half)
call impose_orthog_degen_eigvec(n, eigval, reigvec_tmp)
call impose_orthog_degen_eigvec(n, eigval, leigvec_tmp)
call check_biorthog(n, n, leigvec_tmp, reigvec_tmp, accu_d, accu_nd, S, thresh_biorthog_diag, thresh_biorthog_nondiag, .false.)
if(accu_nd .lt. thresh_biorthog_nondiag) then
print *, ' bi-orthogonality: ok'
else
print*,'New vectors not bi-orthonormals at ',accu_nd
call impose_biorthog_qr(n, n, leigvec_tmp, reigvec_tmp, S)
call check_biorthog(n, n, leigvec_tmp, reigvec_tmp, accu_d, accu_nd, S, thresh_biorthog_diag, thresh_biorthog_nondiag, .false.)
if(accu_nd .lt. thresh_biorthog_nondiag) then
print *, ' bi-orthogonality: ok'
else
print*,'New vectors not bi-orthonormals at ',accu_nd
print*,'Must be a deep problem ...'
stop
endif
endif
endif
!! EIGENVECTORS SORTED AND BI-ORTHONORMAL
do i = 1, n
do j = 1, n
VR(iorder_origin(j),i) = reigvec_tmp(j,i)
VL(iorder_origin(j),i) = leigvec_tmp(j,i)
enddo
enddo
!! RECOMPUTING THE EIGENVALUES
eigval = 0.d0
do i = 1, n
iorder(i) = i
accu = 0.d0
do j = 1, n
accu += VL(j,i) * VR(j,i)
do k = 1, n
eigval(i) += VL(j,i) * A(j,k) * VR(k,i)
enddo
enddo
eigval(i) *= 1.d0/accu
! print*,'eigval(i) = ',eigval(i)
enddo
!! RESORT JUST TO BE SURE
call dsort(eigval, iorder, n)
do i = 1, n
do j = 1, n
reigvec(j,i) = VR(j,iorder(i))
leigvec(j,i) = VL(j,iorder(i))
enddo
enddo
print*,'Checking for final reigvec/leigvec'
shift_current = max(1.d-10,shift_current)
print*,'Thr for eigenvectors = ',shift_current
call check_EIGVEC(n, n, A, eigval, leigvec, reigvec, shift_current, thr_norm, .false.)
call check_biorthog(n, n, leigvec, reigvec, accu_d, accu_nd, S, thresh_biorthog_diag, thresh_biorthog_nondiag, .false.)
print *, ' accu_nd bi-orthog = ', accu_nd
if(accu_nd .lt. thresh_biorthog_nondiag) then
print *, ' bi-orthogonality: ok'
else
print*,'Something went wrong in non_hrmt_diag_split_degen_bi_orthog'
print*,'Eigenvectors are not bi orthonormal ..'
print*,'accu_nd = ',accu_nd
stop
endif
end
subroutine non_hrmt_diag_split_degen_s_inv_half(n, A, leigvec, reigvec, n_real_eigv, eigval)
BEGIN_DOC
!
! routine which returns the sorted REAL EIGENVALUES ONLY and corresponding LEFT/RIGHT eigenvetors
!
! of a non hermitian matrix A(n,n)
!
! n_real_eigv is the number of real eigenvalues, which might be smaller than the dimension "n"
!
END_DOC
implicit none
integer, intent(in) :: n
double precision, intent(in) :: A(n,n)
integer, intent(out) :: n_real_eigv
double precision, intent(out) :: reigvec(n,n), leigvec(n,n), eigval(n)
double precision, allocatable :: reigvec_tmp(:,:), leigvec_tmp(:,:)
integer :: i, j, n_degen,k , iteration
double precision :: shift_current
double precision :: r,thr,accu_d, accu_nd
integer, allocatable :: iorder_origin(:),iorder(:)
double precision, allocatable :: WR(:), WI(:), Vl(:,:), VR(:,:),S(:,:)
double precision, allocatable :: Aw(:,:),diag_elem(:),A_save(:,:)
double precision, allocatable :: im_part(:),re_part(:)
double precision :: accu,thr_cut, thr_norm=1.d0
double precision, allocatable :: S_nh_inv_half(:,:)
logical :: complex_root
thr_cut = 1.d-15
print*,'Computing the left/right eigenvectors ...'
print*,'Using the degeneracy splitting algorithm'
! initialization
shift_current = 1.d-15
iteration = 0
print*,'***** iteration = ',iteration
! pre-processing the matrix :: sorting by diagonal elements
allocate(reigvec_tmp(n,n), leigvec_tmp(n,n))
allocate(diag_elem(n),iorder_origin(n),A_save(n,n))
! print*,'Aw'
do i = 1, n
iorder_origin(i) = i
diag_elem(i) = A(i,i)
! write(*,'(100(F16.10,X))')A(:,i)
enddo
call dsort(diag_elem, iorder_origin, n)
do i = 1, n
do j = 1, n
A_save(j,i) = A(iorder_origin(j),iorder_origin(i))
enddo
enddo
allocate(WR(n), WI(n), VL(n,n), VR(n,n), Aw(n,n))
allocate(im_part(n),iorder(n))
allocate( S(n,n) )
allocate(S_nh_inv_half(n,n))
Aw = A_save
call cancel_small_elmts(aw,n,thr_cut)
call lapack_diag_non_sym(n,Aw,WR,WI,VL,VR)
do i = 1, n
im_part(i) = -dabs(WI(i))
iorder(i) = i
enddo
call dsort(im_part, iorder, n)
n_real_eigv = 0
do i = 1, n
if(dabs(WI(i)).lt.1.d-20)then
n_real_eigv += 1
else
! print*,'Found an imaginary component to eigenvalue'
! print*,'Re(i) + Im(i)',WR(i),WI(i)
endif
enddo
if(n_real_eigv.ne.n)then
shift_current = max(10.d0 * dabs(im_part(1)),shift_current*10.d0)
print*,'Largest imaginary part found in eigenvalues = ',im_part(1)
print*,'Splitting the degeneracies by ',shift_current
else
print*,'All eigenvalues are real !'
endif
do while(n_real_eigv.ne.n)
iteration += 1
print*,'***** iteration = ',iteration
if(shift_current.gt.1.d-3)then
print*,'shift_current > 1.d-3 !!'
print*,'Your matrix intrinsically contains complex eigenvalues'
stop
endif
Aw = A_save
! thr_cut = shift_current
call cancel_small_elmts(Aw,n,thr_cut)
call split_matrix_degen(Aw,n,shift_current)
call lapack_diag_non_sym(n,Aw,WR,WI,VL,VR)
n_real_eigv = 0
do i = 1, n
if(dabs(WI(i)).lt.1.d-20)then
n_real_eigv+= 1
else
! print*,'Found an imaginary component to eigenvalue'
! print*,'Re(i) + Im(i)',WR(i),WI(i)
endif
enddo
if(n_real_eigv.ne.n)then
do i = 1, n
im_part(i) = -dabs(WI(i))
iorder(i) = i
enddo
call dsort(im_part, iorder, n)
shift_current = max(10.d0 * dabs(im_part(1)),shift_current*10.d0)
print*,'Largest imaginary part found in eigenvalues = ',im_part(1)
print*,'Splitting the degeneracies by ',shift_current
else
print*,'All eigenvalues are real !'
endif
enddo
!!!!!!!!!!!!!!!! SORTING THE EIGENVALUES
do i = 1, n
eigval(i) = WR(i)
iorder(i) = i
enddo
call dsort(eigval,iorder,n)
do i = 1, n
! print*,'eigval(i) = ',eigval(i)
reigvec_tmp(:,i) = VR(:,iorder(i))
leigvec_tmp(:,i) = Vl(:,iorder(i))
enddo
!!! ONCE ALL EIGENVALUES ARE REAL ::: CHECK BI-ORTHONORMALITY
! check bi-orthogonality
call check_biorthog(n, n, leigvec_tmp, reigvec_tmp, accu_d, accu_nd, S, thresh_biorthog_diag, thresh_biorthog_nondiag, .false.)
print *, ' accu_nd bi-orthog = ', accu_nd
if(accu_nd .lt. thresh_biorthog_nondiag) then
print *, ' bi-orthogonality: ok'
else
print *, ' '
print *, ' bi-orthogonality: not imposed yet'
if(complex_root) then
print *, ' '
print *, ' '
print *, ' orthog between degen eigenvect'
print *, ' '
! bi-orthonormalization using orthogonalization of left, right and then QR between left and right
call impose_orthog_degen_eigvec(n, eigval, reigvec_tmp) ! orthogonalization of reigvec
call impose_orthog_degen_eigvec(n, eigval, leigvec_tmp) ! orthogonalization of leigvec
call check_biorthog(n, n, leigvec_tmp, reigvec_tmp, accu_d, accu_nd, S, thresh_biorthog_diag, thresh_biorthog_nondiag, .false.)
if(accu_nd .lt. thresh_biorthog_nondiag) then
print *, ' bi-orthogonality: ok'
else
print*,'New vectors not bi-orthonormals at ', accu_nd
call get_inv_half_nonsymmat_diago(S, n, S_nh_inv_half, complex_root)
if(complex_root)then
call impose_biorthog_qr(n, n, leigvec_tmp, reigvec_tmp, S) ! bi-orthonormalization using QR
else
print*,'S^{-1/2} exists !!'
call bi_ortho_s_inv_half(n,leigvec_tmp,reigvec_tmp,S_nh_inv_half) ! use of S^{-1/2} bi-orthonormalization
endif
endif
else ! the matrix S^{-1/2} exists
print*,'S^{-1/2} exists !!'
call bi_ortho_s_inv_half(n,leigvec_tmp,reigvec_tmp,S_nh_inv_half) ! use of S^{-1/2} bi-orthonormalization
endif
call check_biorthog(n, n, leigvec_tmp, reigvec_tmp, accu_d, accu_nd, S, thresh_biorthog_diag, thresh_biorthog_nondiag, .false.)
if(accu_nd .lt. thresh_biorthog_nondiag) then
print *, ' bi-orthogonality: ok'
else
print*,'New vectors not bi-orthonormals at ',accu_nd
print*,'Must be a deep problem ...'
stop
endif
endif
!! EIGENVECTORS SORTED AND BI-ORTHONORMAL
do i = 1, n
do j = 1, n
VR(iorder_origin(j),i) = reigvec_tmp(j,i)
VL(iorder_origin(j),i) = leigvec_tmp(j,i)
enddo
enddo
!! RECOMPUTING THE EIGENVALUES
eigval = 0.d0
do i = 1, n
iorder(i) = i
accu = 0.d0
do j = 1, n
accu += VL(j,i) * VR(j,i)
do k = 1, n
eigval(i) += VL(j,i) * A(j,k) * VR(k,i)
enddo
enddo
eigval(i) *= 1.d0/accu
! print*,'eigval(i) = ',eigval(i)
enddo
!! RESORT JUST TO BE SURE
call dsort(eigval, iorder, n)
do i = 1, n
do j = 1, n
reigvec(j,i) = VR(j,iorder(i))
leigvec(j,i) = VL(j,iorder(i))
enddo
enddo
print*,'Checking for final reigvec/leigvec'
shift_current = max(1.d-10,shift_current)
print*,'Thr for eigenvectors = ',shift_current
call check_EIGVEC(n, n, A, eigval, leigvec, reigvec, shift_current, thr_norm, .false.)
call check_biorthog(n, n, leigvec, reigvec, accu_d, accu_nd, S, thresh_biorthog_diag, thresh_biorthog_nondiag, .false.)
print *, ' accu_nd bi-orthog = ', accu_nd
if(accu_nd .lt. thresh_biorthog_nondiag) then
print *, ' bi-orthogonality: ok'
else
print*,'Something went wrong in non_hrmt_diag_split_degen_bi_orthog'
print*,'Eigenvectors are not bi orthonormal ..'
print*,'accu_nd = ',accu_nd
stop
endif
end
subroutine non_hrmt_fock_mat(n, A, leigvec, reigvec, n_real_eigv, eigval)
BEGIN_DOC
!
! routine returning the eigenvalues and left/right eigenvectors of the TC fock matrix
!
END_DOC
implicit none
integer, intent(in) :: n
double precision, intent(in) :: A(n,n)
integer, intent(out) :: n_real_eigv
double precision, intent(out) :: reigvec(n,n), leigvec(n,n), eigval(n)
double precision, allocatable :: reigvec_tmp(:,:), leigvec_tmp(:,:)
integer :: i, j, n_degen,k , iteration
double precision :: shift_current
double precision :: r,thr,accu_d, accu_nd
integer, allocatable :: iorder_origin(:),iorder(:)
double precision, allocatable :: WR(:), WI(:), Vl(:,:), VR(:,:),S(:,:)
double precision, allocatable :: Aw(:,:),diag_elem(:),A_save(:,:)
double precision, allocatable :: im_part(:),re_part(:)
double precision :: accu,thr_cut
double precision, allocatable :: S_nh_inv_half(:,:)
logical :: complex_root
double precision :: thr_norm=1d0
thr_cut = 1.d-15
print*,'Computing the left/right eigenvectors ...'
print*,'Using the degeneracy splitting algorithm'
! initialization
shift_current = 1.d-15
iteration = 0
print*,'***** iteration = ',iteration
! pre-processing the matrix :: sorting by diagonal elements
allocate(reigvec_tmp(n,n), leigvec_tmp(n,n))
allocate(diag_elem(n),iorder_origin(n),A_save(n,n))
! print*,'Aw'
do i = 1, n
iorder_origin(i) = i
diag_elem(i) = A(i,i)
! write(*,'(100(F16.10,X))')A(:,i)
enddo
call dsort(diag_elem, iorder_origin, n)
do i = 1, n
do j = 1, n
A_save(j,i) = A(iorder_origin(j),iorder_origin(i))
enddo
enddo
allocate(WR(n), WI(n), VL(n,n), VR(n,n), Aw(n,n))
allocate(im_part(n),iorder(n))
allocate( S(n,n) )
allocate(S_nh_inv_half(n,n))
Aw = A_save
call cancel_small_elmts(aw,n,thr_cut)
call lapack_diag_non_sym(n,Aw,WR,WI,VL,VR)
do i = 1, n
im_part(i) = -dabs(WI(i))
iorder(i) = i
enddo
call dsort(im_part, iorder, n)
n_real_eigv = 0
do i = 1, n
if(dabs(WI(i)).lt.1.d-20)then
n_real_eigv += 1
else
! print*,'Found an imaginary component to eigenvalue'
! print*,'Re(i) + Im(i)',WR(i),WI(i)
endif
enddo
if(n_real_eigv.ne.n)then
shift_current = max(10.d0 * dabs(im_part(1)),shift_current*10.d0)
print*,'Largest imaginary part found in eigenvalues = ',im_part(1)
print*,'Splitting the degeneracies by ',shift_current
else
print*,'All eigenvalues are real !'
endif
do while(n_real_eigv.ne.n)
iteration += 1
print*,'***** iteration = ',iteration
if(shift_current.gt.1.d-3)then
print*,'shift_current > 1.d-3 !!'
print*,'Your matrix intrinsically contains complex eigenvalues'
stop
endif
Aw = A_save
! thr_cut = shift_current
call cancel_small_elmts(Aw,n,thr_cut)
call split_matrix_degen(Aw,n,shift_current)
call lapack_diag_non_sym(n,Aw,WR,WI,VL,VR)
n_real_eigv = 0
do i = 1, n
if(dabs(WI(i)).lt.1.d-20)then
n_real_eigv+= 1
else
! print*,'Found an imaginary component to eigenvalue'
! print*,'Re(i) + Im(i)',WR(i),WI(i)
endif
enddo
if(n_real_eigv.ne.n)then
do i = 1, n
im_part(i) = -dabs(WI(i))
iorder(i) = i
enddo
call dsort(im_part, iorder, n)
shift_current = max(10.d0 * dabs(im_part(1)),shift_current*10.d0)
print*,'Largest imaginary part found in eigenvalues = ',im_part(1)
print*,'Splitting the degeneracies by ',shift_current
else
print*,'All eigenvalues are real !'
endif
enddo
!!!!!!!!!!!!!!!! SORTING THE EIGENVALUES
do i = 1, n
eigval(i) = WR(i)
iorder(i) = i
enddo
call dsort(eigval,iorder,n)
do i = 1, n
! print*,'eigval(i) = ',eigval(i)
reigvec_tmp(:,i) = VR(:,iorder(i))
leigvec_tmp(:,i) = Vl(:,iorder(i))
enddo
!!! ONCE ALL EIGENVALUES ARE REAL ::: CHECK BI-ORTHONORMALITY
! check bi-orthogonality
call check_biorthog(n, n, leigvec_tmp, reigvec_tmp, accu_d, accu_nd, S, thresh_biorthog_diag, thresh_biorthog_nondiag, .false.)
print *, ' accu_nd bi-orthog = ', accu_nd
if(accu_nd .lt. thresh_biorthog_nondiag) then
print *, ' bi-orthogonality: ok'
else
print *, ' '
print *, ' bi-orthogonality: not imposed yet'
print *, ' '
print *, ' '
print *, ' Using impose_unique_biorthog_degen_eigvec'
print *, ' '
! bi-orthonormalization using orthogonalization of left, right and then QR between left and right
call impose_unique_biorthog_degen_eigvec(n, eigval, mo_coef, leigvec_tmp, reigvec_tmp)
call check_biorthog(n, n, leigvec_tmp, reigvec_tmp, accu_d, accu_nd, S, thresh_biorthog_diag, thresh_biorthog_nondiag, .false.)
print*,'accu_nd = ',accu_nd
if(accu_nd .lt. thresh_biorthog_nondiag) then
print *, ' bi-orthogonality: ok'
else
print*,'New vectors not bi-orthonormals at ',accu_nd
call get_inv_half_nonsymmat_diago(S, n, S_nh_inv_half,complex_root)
if(complex_root)then
print*,'S^{-1/2} does not exits, using QR bi-orthogonalization'
call impose_biorthog_qr(n, n, leigvec_tmp, reigvec_tmp, S) ! bi-orthonormalization using QR
else
print*,'S^{-1/2} exists !!'
call bi_ortho_s_inv_half(n,leigvec_tmp,reigvec_tmp,S_nh_inv_half) ! use of S^{-1/2} bi-orthonormalization
endif
endif
call check_biorthog(n, n, leigvec_tmp, reigvec_tmp, accu_d, accu_nd, S, thresh_biorthog_diag, thresh_biorthog_nondiag, .false.)
if(accu_nd .lt. thresh_biorthog_nondiag) then
print *, ' bi-orthogonality: ok'
else
print*,'New vectors not bi-orthonormals at ',accu_nd
print*,'Must be a deep problem ...'
stop
endif
endif
!! EIGENVECTORS SORTED AND BI-ORTHONORMAL
do i = 1, n
do j = 1, n
VR(iorder_origin(j),i) = reigvec_tmp(j,i)
VL(iorder_origin(j),i) = leigvec_tmp(j,i)
enddo
enddo
!! RECOMPUTING THE EIGENVALUES
eigval = 0.d0
do i = 1, n
iorder(i) = i
accu = 0.d0
do j = 1, n
accu += VL(j,i) * VR(j,i)
do k = 1, n
eigval(i) += VL(j,i) * A(j,k) * VR(k,i)
enddo
enddo
eigval(i) *= 1.d0/accu
! print*,'eigval(i) = ',eigval(i)
enddo
!! RESORT JUST TO BE SURE
call dsort(eigval, iorder, n)
do i = 1, n
do j = 1, n
reigvec(j,i) = VR(j,iorder(i))
leigvec(j,i) = VL(j,iorder(i))
enddo
enddo
print*,'Checking for final reigvec/leigvec'
shift_current = max(1.d-10,shift_current)
print*,'Thr for eigenvectors = ',shift_current
call check_EIGVEC(n, n, A, eigval, leigvec, reigvec, shift_current, thr_norm, .false.)
call check_biorthog(n, n, leigvec, reigvec, accu_d, accu_nd, S, thresh_biorthog_diag, thresh_biorthog_nondiag, .false.)
print *, ' accu_nd bi-orthog = ', accu_nd
if(accu_nd .lt. thresh_biorthog_nondiag) then
print *, ' bi-orthogonality: ok'
else
print*,'Something went wrong in non_hrmt_diag_split_degen_bi_orthog'
print*,'Eigenvectors are not bi orthonormal ..'
print*,'accu_nd = ',accu_nd
stop
endif
end

1
plugins/local/normal_order_old/NEED Normal file
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@ -0,0 +1 @@
tc_scf

4
plugins/local/normal_order_old/README.rst Normal file
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@ -0,0 +1,4 @@
================
normal_order_old
================

0
plugins/local/tc_bi_ortho/normal_ordered.irp.f → plugins/local/normal_order_old/normal_ordered.irp.f
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0
plugins/local/tc_bi_ortho/normal_ordered_contractions.irp.f → plugins/local/normal_order_old/normal_ordered_contractions.irp.f
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0
plugins/local/tc_bi_ortho/normal_ordered_old.irp.f → plugins/local/normal_order_old/normal_ordered_old.irp.f
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0
plugins/local/tc_bi_ortho/normal_ordered_v0.irp.f → plugins/local/normal_order_old/normal_ordered_v0.irp.f
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1
plugins/local/old_delta_tc_qmc/NEED Normal file
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@ -0,0 +1 @@

4
plugins/local/old_delta_tc_qmc/README.rst Normal file
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@ -0,0 +1,4 @@
================
old_delta_tc_qmc
================

0
plugins/local/tc_bi_ortho/compute_deltamu_right.irp.f → plugins/local/old_delta_tc_qmc/compute_deltamu_right.irp.f
View File

8
plugins/local/tc_bi_ortho/dressing_vectors_lr.irp.f → plugins/local/old_delta_tc_qmc/dressing_vectors_lr.irp.f
View File

@ -27,7 +27,7 @@ subroutine get_delta_bitc_right(psidet, psicoef, ndet, Nint, delta)
i = 1
j = 1
call htilde_mu_mat_bi_ortho_slow(psidet(1,1,i), psidet(1,1,j), Nint, htc_mono, htc_twoe, htc_three, htc_tot)
call htilde_mu_mat_opt_bi_ortho(psidet(1,1,i), psidet(1,1,j), Nint, htc_mono, htc_twoe, htc_three, htc_tot)
call hmat_bi_ortho (psidet(1,1,i), psidet(1,1,j), Nint, h_mono, h_twoe, h_tot)
delta = 0.d0
@ -39,7 +39,7 @@ subroutine get_delta_bitc_right(psidet, psicoef, ndet, Nint, delta)
do j = 1, ndet
! < I |Htilde | J >
call htilde_mu_mat_bi_ortho_slow(psidet(1,1,i), psidet(1,1,j), Nint, htc_mono, htc_twoe, htc_three, htc_tot)
call htilde_mu_mat_opt_bi_ortho(psidet(1,1,i), psidet(1,1,j), Nint, htc_mono, htc_twoe, htc_three, htc_tot)
! < I |H | J >
call hmat_bi_ortho(psidet(1,1,i), psidet(1,1,j), Nint, h_mono, h_twoe, h_tot)
@ -78,7 +78,7 @@ subroutine get_htc_bitc_right(psidet, psicoef, ndet, Nint, delta)
i = 1
j = 1
call htilde_mu_mat_bi_ortho_slow(psidet(1,1,i), psidet(1,1,j), Nint, htc_mono, htc_twoe, htc_three, htc_tot)
call htilde_mu_mat_opt_bi_ortho(psidet(1,1,i), psidet(1,1,j), Nint, htc_mono, htc_twoe, htc_three, htc_tot)
delta = 0.d0
!$OMP PARALLEL DO DEFAULT(NONE) SCHEDULE(dynamic,8) &
@ -88,7 +88,7 @@ subroutine get_htc_bitc_right(psidet, psicoef, ndet, Nint, delta)
do j = 1, ndet
! < I |Htilde | J >
call htilde_mu_mat_bi_ortho_slow(psidet(1,1,i), psidet(1,1,j), Nint, htc_mono, htc_twoe, htc_three, htc_tot)
call htilde_mu_mat_opt_bi_ortho(psidet(1,1,i), psidet(1,1,j), Nint, htc_mono, htc_twoe, htc_three, htc_tot)
delta(i) = delta(i) + psicoef(j) * htc_tot
enddo

2
plugins/local/tc_keywords/tc_keywords.irp.f → plugins/local/old_delta_tc_qmc/old_delta_tc_qmc.irp.f
View File

@ -1,4 +1,4 @@
program tc_keywords
program old_delta_tc_qmc
implicit none
BEGIN_DOC
! TODO : Put the documentation of the program here

8
plugins/local/ortho_three_e_ints/mu_j_ints_usual_mos.irp.f
View File

@ -183,11 +183,3 @@ BEGIN_PROVIDER [ double precision, x_W_ij_erf_rk, ( n_points_final_grid,3,mo_num
END_PROVIDER
BEGIN_PROVIDER [ double precision, sqrt_weight_at_r, (n_points_final_grid)]
implicit none
integer :: ipoint
do ipoint = 1, n_points_final_grid
sqrt_weight_at_r(ipoint) = dsqrt(final_weight_at_r_vector(ipoint))
enddo
END_PROVIDER

8
plugins/local/slater_tc/NEED Normal file
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@ -0,0 +1,8 @@
determinants
normal_order_old
bi_ort_ints
bi_ortho_mos
tc_keywords
non_hermit_dav
dav_general_mat
tc_scf

193
plugins/local/tc_bi_ortho/h_mat_triple.irp.f → plugins/local/slater_tc/h_mat_triple.irp.f
View File

@ -1,196 +1,3 @@
subroutine get_excitation_general(key_i,key_j, Nint,degree_array,holes_array, particles_array,phase)
use bitmasks
BEGIN_DOC
! returns the array, for each spin, of holes/particles between key_i and key_j
!
! with the following convention: a^+_{particle} a_{hole}|key_i> = |key_j>
END_DOC
include 'utils/constants.include.F'
implicit none
integer, intent(in) :: Nint
integer(bit_kind), intent(in) :: key_j(Nint,2),key_i(Nint,2)
integer, intent(out) :: holes_array(100,2),particles_array(100,2),degree_array(2)
double precision, intent(out) :: phase
integer :: ispin,k,i,pos
integer(bit_kind) :: key_hole, key_particle
integer(bit_kind) :: xorvec(N_int_max,2)
holes_array = -1
particles_array = -1
degree_array = 0
do i = 1, N_int
xorvec(i,1) = xor( key_i(i,1), key_j(i,1))
xorvec(i,2) = xor( key_i(i,2), key_j(i,2))
degree_array(1) += popcnt(xorvec(i,1))
degree_array(2) += popcnt(xorvec(i,2))
enddo
degree_array(1) = shiftr(degree_array(1),1)
degree_array(2) = shiftr(degree_array(2),1)
do ispin = 1, 2
k = 1
!!! GETTING THE HOLES
do i = 1, N_int
key_hole = iand(xorvec(i,ispin),key_i(i,ispin))
do while(key_hole .ne.0_bit_kind)
pos = trailz(key_hole)
holes_array(k,ispin) = 1+ bit_kind_size * (i-1) + pos
key_hole = ibclr(key_hole,pos)
k += 1
if(k .gt.100)then
print*,'WARNING in get_excitation_general'
print*,'More than a 100-th excitation for spin ',ispin
print*,'stoping ...'
stop
endif
enddo
enddo
enddo
do ispin = 1, 2
k = 1
!!! GETTING THE PARTICLES
do i = 1, N_int
key_particle = iand(xor(key_i(i,ispin),key_j(i,ispin)),key_j(i,ispin))
do while(key_particle .ne.0_bit_kind)
pos = trailz(key_particle)
particles_array(k,ispin) = 1+ bit_kind_size * (i-1) + pos
key_particle = ibclr(key_particle,pos)
k += 1
if(k .gt.100)then
print*,'WARNING in get_excitation_general '
print*,'More than a 100-th excitation for spin ',ispin
print*,'stoping ...'
stop
endif
enddo
enddo
enddo
integer :: h,p, i_ok
integer(bit_kind), allocatable :: det_i(:,:),det_ip(:,:)
integer :: exc(0:2,2,2)
double precision :: phase_tmp
allocate(det_i(Nint,2),det_ip(N_int,2))
det_i = key_i
phase = 1.d0
do ispin = 1, 2
do i = 1, degree_array(ispin)
h = holes_array(i,ispin)
p = particles_array(i,ispin)
det_ip = det_i
call do_single_excitation(det_ip,h,p,ispin,i_ok)
if(i_ok == -1)then
print*,'excitation was not possible '
stop
endif
call get_single_excitation(det_i,det_ip,exc,phase_tmp,Nint)
phase *= phase_tmp
det_i = det_ip
enddo
enddo
end
subroutine get_holes_general(key_i, key_j,Nint, holes_array)
use bitmasks
BEGIN_DOC
! returns the array, per spin, of holes between key_i and key_j
!
! with the following convention: a_{hole}|key_i> --> |key_j>
END_DOC
implicit none
integer, intent(in) :: Nint
integer(bit_kind), intent(in) :: key_j(Nint,2),key_i(Nint,2)
integer, intent(out) :: holes_array(100,2)
integer(bit_kind) :: key_hole
integer :: ispin,k,i,pos
holes_array = -1
do ispin = 1, 2
k = 1
do i = 1, N_int
key_hole = iand(xor(key_i(i,ispin),key_j(i,ispin)),key_i(i,ispin))
do while(key_hole .ne.0_bit_kind)
pos = trailz(key_hole)
holes_array(k,ispin) = 1+ bit_kind_size * (i-1) + pos
key_hole = ibclr(key_hole,pos)
k += 1
if(k .gt.100)then
print*,'WARNING in get_holes_general'
print*,'More than a 100-th excitation for spin ',ispin
print*,'stoping ...'
stop
endif
enddo
enddo
enddo
end
subroutine get_particles_general(key_i, key_j,Nint,particles_array)
use bitmasks
BEGIN_DOC
! returns the array, per spin, of particles between key_i and key_j
!
! with the following convention: a^dagger_{particle}|key_i> --> |key_j>
END_DOC
implicit none
integer, intent(in) :: Nint
integer(bit_kind), intent(in) :: key_j(Nint,2),key_i(Nint,2)
integer, intent(out) :: particles_array(100,2)
integer(bit_kind) :: key_particle
integer :: ispin,k,i,pos
particles_array = -1
do ispin = 1, 2
k = 1
do i = 1, N_int
key_particle = iand(xor(key_i(i,ispin),key_j(i,ispin)),key_j(i,ispin))
do while(key_particle .ne.0_bit_kind)
pos = trailz(key_particle)
particles_array(k,ispin) = 1+ bit_kind_size * (i-1) + pos
key_particle = ibclr(key_particle,pos)
k += 1
if(k .gt.100)then
print*,'WARNING in get_holes_general'
print*,'More than a 100-th excitation for spin ',ispin
print*,'Those are the two determinants'
call debug_det(key_i, N_int)
call debug_det(key_j, N_int)
print*,'stoping ...'
stop
endif
enddo
enddo
enddo
end
subroutine get_phase_general(key_i,Nint,degree, holes_array, particles_array,phase)
implicit none
integer, intent(in) :: degree(2), Nint
integer(bit_kind), intent(in) :: key_i(Nint,2)
integer, intent(in) :: holes_array(100,2),particles_array(100,2)
double precision, intent(out) :: phase
integer :: i,ispin,h,p, i_ok
integer(bit_kind), allocatable :: det_i(:,:),det_ip(:,:)
integer :: exc(0:2,2,2)
double precision :: phase_tmp
allocate(det_i(Nint,2),det_ip(N_int,2))
det_i = key_i
phase = 1.d0
do ispin = 1, 2
do i = 1, degree(ispin)
h = holes_array(i,ispin)
p = particles_array(i,ispin)
det_ip = det_i
call do_single_excitation(det_ip,h,p,ispin,i_ok)
if(i_ok == -1)then
print*,'excitation was not possible '
stop
endif
call get_single_excitation(det_i,det_ip,exc,phase_tmp,Nint)
phase *= phase_tmp
det_i = det_ip
enddo
enddo
end
subroutine H_tc_s2_u_0_with_pure_three(v_0, s_0, u_0, N_st, sze)
BEGIN_DOC
! Computes $v_0 = H^TC | u_0\rangle$ WITH PURE TRIPLE EXCITATION TERMS

0
plugins/local/tc_bi_ortho/h_tc_s2_u0.irp.f → plugins/local/slater_tc/h_tc_s2_u0.irp.f
View File

53
plugins/local/tc_bi_ortho/slater_tc_opt.irp.f → plugins/local/slater_tc/slater_tc_opt.irp.f
View File

@ -10,8 +10,6 @@ subroutine provide_all_three_ints_bi_ortho()
implicit none
double precision :: t1, t2
PROVIDE ao_two_e_integrals_in_map
print *, ' start provide_all_three_ints_bi_ortho'
call wall_time(t1)
@ -131,9 +129,9 @@ subroutine htilde_mu_mat_opt_bi_ortho(key_j, key_i, Nint, hmono, htwoe, hthree,
endif
if(degree==0) then
htot += nuclear_repulsion
endif
! if(degree==0) then
! htot += nuclear_repulsion
! endif
end
@ -181,3 +179,48 @@ end
! ---
subroutine htilde_mu_mat_opt_bi_ortho_no_3e_both(key_j, key_i, Nint, hji,hij)
BEGIN_DOC
!
! <key_j |H_tilde | key_i> where |key_j> is developed on the LEFT basis and |key_i> is developed on the RIGHT basis
!!
! Returns the detail of the matrix element WITHOUT ANY CONTRIBUTION FROM THE THREE ELECTRON TERMS
!! WARNING !!
!
! Non hermitian !!
!
END_DOC
use bitmasks
implicit none
integer, intent(in) :: Nint
integer(bit_kind), intent(in) :: key_i(Nint,2), key_j(Nint,2)
double precision, intent(out) :: hji,hij
integer :: degree
hji = 0.d0
hij = 0.d0
call get_excitation_degree(key_i, key_j, degree, Nint)
if(degree.gt.2) return
if(degree == 0) then
call diag_htilde_mu_mat_fock_bi_ortho_no_3e(Nint, key_i,hji)
hij = hji
else if (degree == 1) then
call single_htilde_mu_mat_fock_bi_ortho_no_3e_both(Nint,key_j, key_i , hji,hij)
else if(degree == 2) then
call double_htilde_mu_mat_fock_bi_ortho_no_3e_both(Nint, key_j, key_i, hji,hij)
endif
if(degree==0) then
hji += nuclear_repulsion
hij += nuclear_repulsion
endif
end
! ---

311
plugins/local/tc_bi_ortho/slater_tc_opt_diag.irp.f → plugins/local/slater_tc/slater_tc_opt_diag.irp.f
View File

@ -19,13 +19,13 @@
PROVIDE HF_bitmask
PROVIDE mo_l_coef mo_r_coef
call diag_htilde_mu_mat_bi_ortho_slow(N_int, HF_bitmask, hmono, htwoe, htot)
call diag_htc_bi_orth_2e_brute(N_int, HF_bitmask, hmono, htwoe, htot)
ref_tc_energy_1e = hmono
ref_tc_energy_2e = htwoe
if(three_body_h_tc) then
call diag_htilde_three_body_ints_bi_ort_slow(N_int, HF_bitmask, hthree)
call diag_htc_bi_orth_3e_brute(N_int, HF_bitmask, hthree)
ref_tc_energy_3e = hthree
else
ref_tc_energy_3e = 0.d0
@ -524,3 +524,310 @@ end
! ---
subroutine diag_htc_bi_orth_2e_brute(Nint, key_i, hmono, htwoe, htot)
BEGIN_DOC
!
! diagonal element of htilde ONLY FOR ONE- AND TWO-BODY TERMS
!
END_DOC
use bitmasks
implicit none
integer, intent(in) :: Nint
integer(bit_kind), intent(in) :: key_i(Nint,2)
double precision, intent(out) :: hmono,htwoe,htot
integer :: occ(Nint*bit_kind_size,2)
integer :: Ne(2), i, j, ii, jj, ispin, jspin, k, kk
double precision :: get_mo_two_e_integral_tc_int
integer(bit_kind) :: key_i_core(Nint,2)
PROVIDE mo_bi_ortho_tc_two_e
hmono = 0.d0
htwoe = 0.d0
htot = 0.d0
call bitstring_to_list_ab(key_i, occ, Ne, Nint)
do ispin = 1, 2
do i = 1, Ne(ispin)
ii = occ(i,ispin)
hmono += mo_bi_ortho_tc_one_e(ii,ii)
enddo
enddo
! alpha/beta two-body
ispin = 1
jspin = 2
do i = 1, Ne(ispin) ! electron 1 (so it can be associated to mu(r1))
ii = occ(i,ispin)
do j = 1, Ne(jspin) ! electron 2
jj = occ(j,jspin)
htwoe += mo_bi_ortho_tc_two_e(jj,ii,jj,ii)
enddo
enddo
! alpha/alpha two-body
do i = 1, Ne(ispin)
ii = occ(i,ispin)
do j = i+1, Ne(ispin)
jj = occ(j,ispin)
htwoe += mo_bi_ortho_tc_two_e(ii,jj,ii,jj) - mo_bi_ortho_tc_two_e(ii,jj,jj,ii)
enddo
enddo
! beta/beta two-body
do i = 1, Ne(jspin)
ii = occ(i,jspin)
do j = i+1, Ne(jspin)
jj = occ(j,jspin)
htwoe += mo_bi_ortho_tc_two_e(ii,jj,ii,jj) - mo_bi_ortho_tc_two_e(ii,jj,jj,ii)
enddo
enddo
htot = hmono + htwoe
end
! ---
subroutine diag_htc_bi_orth_3e_brute(Nint, key_i, hthree)
BEGIN_DOC
! diagonal element of htilde ONLY FOR THREE-BODY TERMS WITH BI ORTHONORMAL ORBITALS
END_DOC
use bitmasks
implicit none
integer, intent(in) :: Nint
integer(bit_kind), intent(in) :: key_i(Nint,2)
double precision, intent(out) :: hthree
integer :: occ(Nint*bit_kind_size,2)
integer :: Ne(2),i,j,ii,jj,ispin,jspin,m,mm
integer(bit_kind) :: key_i_core(Nint,2)
double precision :: direct_int, exchange_int, ref
double precision, external :: sym_3_e_int_from_6_idx_tensor
double precision, external :: three_e_diag_parrallel_spin
PROVIDE mo_l_coef mo_r_coef
if(core_tc_op) then
do i = 1, Nint
key_i_core(i,1) = xor(key_i(i,1), core_bitmask(i,1))
key_i_core(i,2) = xor(key_i(i,2), core_bitmask(i,2))
enddo
call bitstring_to_list_ab(key_i_core, occ, Ne, Nint)
else
call bitstring_to_list_ab(key_i, occ, Ne, Nint)
endif
hthree = 0.d0
if((Ne(1)+Ne(2)) .ge. 3) then
! alpha/alpha/beta three-body
do i = 1, Ne(1)
ii = occ(i,1)
do j = i+1, Ne(1)
jj = occ(j,1)
do m = 1, Ne(2)
mm = occ(m,2)
!direct_int = three_body_ints_bi_ort(mm,jj,ii,mm,jj,ii) !uses the 6-idx tensor
!exchange_int = three_body_ints_bi_ort(mm,jj,ii,mm,ii,jj) !uses the 6-idx tensor
direct_int = three_e_3_idx_direct_bi_ort(mm,jj,ii) !uses 3-idx tensor
exchange_int = three_e_3_idx_exch12_bi_ort(mm,jj,ii) !uses 3-idx tensor
hthree += direct_int - exchange_int
enddo
enddo
enddo
! beta/beta/alpha three-body
do i = 1, Ne(2)
ii = occ(i,2)
do j = i+1, Ne(2)
jj = occ(j,2)
do m = 1, Ne(1)
mm = occ(m,1)
!direct_int = three_body_ints_bi_ort(mm,jj,ii,mm,jj,ii) !uses the 6-idx tensor
!exchange_int = three_body_ints_bi_ort(mm,jj,ii,mm,ii,jj) !uses the 6-idx tensor
direct_int = three_e_3_idx_direct_bi_ort(mm,jj,ii)
exchange_int = three_e_3_idx_exch12_bi_ort(mm,jj,ii)
hthree += direct_int - exchange_int
enddo
enddo
enddo
! alpha/alpha/alpha three-body
do i = 1, Ne(1)
ii = occ(i,1) ! 1
do j = i+1, Ne(1)
jj = occ(j,1) ! 2
do m = j+1, Ne(1)
mm = occ(m,1) ! 3
!hthree += sym_3_e_int_from_6_idx_tensor(mm,jj,ii,mm,jj,ii) !uses the 6 idx tensor
hthree += three_e_diag_parrallel_spin(mm,jj,ii) !uses only 3-idx tensors
enddo
enddo
enddo
! beta/beta/beta three-body
do i = 1, Ne(2)
ii = occ(i,2) ! 1
do j = i+1, Ne(2)
jj = occ(j,2) ! 2
do m = j+1, Ne(2)
mm = occ(m,2) ! 3
!hthree += sym_3_e_int_from_6_idx_tensor(mm,jj,ii,mm,jj,ii) !uses the 6 idx tensor
hthree += three_e_diag_parrallel_spin(mm,jj,ii) !uses only 3-idx tensors
enddo
enddo
enddo
endif
end
BEGIN_PROVIDER [ double precision, three_e_diag_parrallel_spin_prov, (mo_num, mo_num, mo_num)]
BEGIN_DOC
!
! matrix element of the -L three-body operator ON A BI ORTHONORMAL BASIS
!
! three_e_diag_parrallel_spin_prov(m,j,i) = All combinations of the form <mji|-L|mji> for same spin matrix elements
!
! notice the -1 sign: in this way three_e_diag_parrallel_spin_prov can be directly used to compute Slater rules with a + sign
!
END_DOC
implicit none
integer :: i, j, m
double precision :: integral, wall1, wall0, three_e_diag_parrallel_spin
three_e_diag_parrallel_spin_prov = 0.d0
print *, ' Providing the three_e_diag_parrallel_spin_prov ...'
integral = three_e_diag_parrallel_spin(1,1,1) ! to provide all stuffs
call wall_time(wall0)
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i,j,m,integral) &
!$OMP SHARED (mo_num,three_e_diag_parrallel_spin_prov)
!$OMP DO SCHEDULE (dynamic)
do i = 1, mo_num
do j = 1, mo_num
do m = j, mo_num
three_e_diag_parrallel_spin_prov(m,j,i) = three_e_diag_parrallel_spin(m,j,i)
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
do i = 1, mo_num
do j = 1, mo_num
do m = 1, j
three_e_diag_parrallel_spin_prov(m,j,i) = three_e_diag_parrallel_spin_prov(j,m,i)
enddo
enddo
enddo
call wall_time(wall1)
print *, ' wall time for three_e_diag_parrallel_spin_prov', wall1 - wall0
END_PROVIDER
BEGIN_PROVIDER [ double precision, three_e_single_parrallel_spin_prov, (mo_num, mo_num, mo_num, mo_num)]
BEGIN_DOC
!
! matrix element of the -L three-body operator FOR THE DIRECT TERMS OF SINGLE EXCITATIONS AND BI ORTHO MOs
!
! three_e_single_parrallel_spin_prov(m,j,k,i) = All combination of <mjk|-L|mji> for same spin matrix elements
!
! notice the -1 sign: in this way three_e_3_idx_direct_bi_ort can be directly used to compute Slater rules with a + sign
!
END_DOC
implicit none
integer :: i, j, k, m
double precision :: integral, wall1, wall0, three_e_single_parrallel_spin
three_e_single_parrallel_spin_prov = 0.d0
print *, ' Providing the three_e_single_parrallel_spin_prov ...'
integral = three_e_single_parrallel_spin(1,1,1,1)
call wall_time(wall0)
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i,j,k,m,integral) &
!$OMP SHARED (mo_num,three_e_single_parrallel_spin_prov)
!$OMP DO SCHEDULE (dynamic)
do i = 1, mo_num
do k = 1, mo_num
do j = 1, mo_num
do m = 1, mo_num
three_e_single_parrallel_spin_prov(m,j,k,i) = three_e_single_parrallel_spin(m,j,k,i)
enddo
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
call wall_time(wall1)
print *, ' wall time for three_e_single_parrallel_spin_prov', wall1 - wall0
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, three_e_double_parrallel_spin_prov, (mo_num, mo_num, mo_num, mo_num, mo_num)]
BEGIN_DOC
!
! matrix element of the -L three-body operator FOR THE DIRECT TERMS OF DOUBLE EXCITATIONS AND BI ORTHO MOs
!
! three_e_double_parrallel_spin_prov(m,l,j,k,i) = <mlk|-L|mji> ::: notice that i is the RIGHT MO and k is the LEFT MO
!
! notice the -1 sign: in this way three_e_3_idx_direct_bi_ort can be directly used to compute Slater rules with a + sign
END_DOC
implicit none
integer :: i, j, k, m, l
double precision :: integral, wall1, wall0, three_e_double_parrallel_spin
three_e_double_parrallel_spin_prov = 0.d0
print *, ' Providing the three_e_double_parrallel_spin_prov ...'
call wall_time(wall0)
integral = three_e_double_parrallel_spin(1,1,1,1,1)
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i,j,k,m,l,integral) &
!$OMP SHARED (mo_num,three_e_double_parrallel_spin_prov)
!$OMP DO SCHEDULE (dynamic)
do i = 1, mo_num
do k = 1, mo_num
do j = 1, mo_num
do l = 1, mo_num
do m = 1, mo_num
three_e_double_parrallel_spin_prov(m,l,j,k,i) = three_e_double_parrallel_spin(m,l,j,k,i)
enddo
enddo
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
call wall_time(wall1)
print *, ' wall time for three_e_double_parrallel_spin_prov', wall1 - wall0
END_PROVIDER

60
plugins/local/tc_bi_ortho/slater_tc_opt_double.irp.f → plugins/local/slater_tc/slater_tc_opt_double.irp.f
View File

@ -505,3 +505,63 @@ subroutine double_htilde_mu_mat_fock_bi_ortho_no_3e(Nint, key_j, key_i, htot)
end
subroutine double_htilde_mu_mat_fock_bi_ortho_no_3e_both(Nint, key_j, key_i, hji,hij)
BEGIN_DOC
! <key_j |H_tilde | key_i> and <key_i |H_tilde | key_j> for double excitation ONLY FOR ONE- AND TWO-BODY TERMS
!!
!! WARNING !!
!
! Non hermitian !!
END_DOC
use bitmasks
implicit none
integer, intent(in) :: Nint
integer(bit_kind), intent(in) :: key_j(Nint,2), key_i(Nint,2)
double precision, intent(out) :: hji,hij
double precision :: hmono, htwoe_ji, htwoe_ij
integer :: occ(Nint*bit_kind_size,2)
integer :: Ne(2), i, j, ii, jj, ispin, jspin, k, kk
integer :: degree,exc(0:2,2,2)
integer :: h1, p1, h2, p2, s1, s2
double precision :: get_mo_two_e_integral_tc_int,phase
call get_excitation_degree(key_i, key_j, degree, Nint)
hmono = 0.d0
htwoe_ji = 0.d0
htwoe_ij = 0.d0
hji = 0.d0
hij = 0.d0
if(degree.ne.2)then
return
endif
integer :: degree_i,degree_j
call get_excitation_degree(ref_bitmask,key_i,degree_i,N_int)
call get_excitation_degree(ref_bitmask,key_j,degree_j,N_int)
call get_double_excitation(key_i, key_j, exc, phase, Nint)
call decode_exc(exc, 2, h1, p1, h2, p2, s1, s2)
if(s1.ne.s2)then
! opposite spin two-body
htwoe_ji = mo_bi_ortho_tc_two_e(p2,p1,h2,h1)
htwoe_ij = mo_bi_ortho_tc_two_e_transp(p2,p1,h2,h1)
else
! same spin two-body
! direct terms
htwoe_ji = mo_bi_ortho_tc_two_e(p2,p1,h2,h1)
htwoe_ij = mo_bi_ortho_tc_two_e_transp(p2,p1,h2,h1)
! exchange terms
htwoe_ji -= mo_bi_ortho_tc_two_e(p1,p2,h2,h1)
htwoe_ij -= mo_bi_ortho_tc_two_e_transp(p1,p2,h2,h1)
endif
htwoe_ji *= phase
hji = htwoe_ji
htwoe_ij *= phase
hij = htwoe_ij
end

142
plugins/local/tc_bi_ortho/slater_tc_opt_single.irp.f → plugins/local/slater_tc/slater_tc_opt_single.irp.f
View File

@ -618,3 +618,145 @@ subroutine get_single_excitation_from_fock_tc_no_3e(Nint, key_i, key_j, h, p, sp
end
subroutine single_htilde_mu_mat_fock_bi_ortho_no_3e_both(Nint, key_j, key_i, hji,hij)
BEGIN_DOC
! <key_j |H_tilde | key_i> and <key_i |H_tilde | key_j> for single excitation ONLY FOR ONE- AND TWO-BODY TERMS
!!
!! WARNING !!
!
! Non hermitian !!
END_DOC
use bitmasks
implicit none
integer, intent(in) :: Nint
integer(bit_kind), intent(in) :: key_j(Nint,2), key_i(Nint,2)
double precision, intent(out) :: hji,hij
double precision :: hmono, htwoe
integer :: occ(Nint*bit_kind_size,2)
integer :: Ne(2), i, j, ii, jj, ispin, jspin, k, kk
integer :: degree,exc(0:2,2,2)
integer :: h1, p1, h2, p2, s1, s2
double precision :: get_mo_two_e_integral_tc_int, phase
double precision :: direct_int, exchange_int_12, exchange_int_23, exchange_int_13
integer :: other_spin(2)
integer(bit_kind) :: key_j_core(Nint,2), key_i_core(Nint,2)
other_spin(1) = 2
other_spin(2) = 1
hmono = 0.d0
htwoe = 0.d0
hji = 0.d0
hij = 0.d0
call get_excitation_degree(key_i, key_j, degree, Nint)
if(degree.ne.1)then
return
endif
call bitstring_to_list_ab(key_i, occ, Ne, Nint)
call get_single_excitation(key_i, key_j, exc, phase, Nint)
call decode_exc(exc,1,h1,p1,h2,p2,s1,s2)
call get_single_excitation_from_fock_tc_no_3e_both(Nint, key_i, key_j, h1, p1, s1, phase, hji,hij)
end
! ---
subroutine get_single_excitation_from_fock_tc_no_3e_both(Nint, key_i, key_j, h, p, spin, phase, hji,hij)
use bitmasks
implicit none
integer, intent(in) :: Nint
integer, intent(in) :: h, p, spin
double precision, intent(in) :: phase
integer(bit_kind), intent(in) :: key_i(Nint,2), key_j(Nint,2)
double precision, intent(out) :: hji,hij
double precision :: hmono_ji,htwoe_ji
double precision :: hmono_ij,htwoe_ij
integer(bit_kind) :: differences(Nint,2)
integer(bit_kind) :: hole(Nint,2)
integer(bit_kind) :: partcl(Nint,2)
integer :: occ_hole(Nint*bit_kind_size,2)
integer :: occ_partcl(Nint*bit_kind_size,2)
integer :: n_occ_ab_hole(2),n_occ_ab_partcl(2)
integer :: i0,i
double precision :: buffer_c_ji(mo_num), buffer_x_ji(mo_num)
double precision :: buffer_c_ij(mo_num), buffer_x_ij(mo_num)
do i = 1, mo_num
buffer_c_ji(i) = tc_2e_3idx_coulomb_integrals(i,p,h)
buffer_x_ji(i) = tc_2e_3idx_exchange_integrals(i,p,h)
buffer_c_ij(i) = tc_2e_3idx_coulomb_integrals_transp(i,p,h)
buffer_x_ij(i) = tc_2e_3idx_exchange_integrals_transp(i,p,h)
enddo
do i = 1, Nint
differences(i,1) = xor(key_i(i,1),ref_closed_shell_bitmask(i,1))
differences(i,2) = xor(key_i(i,2),ref_closed_shell_bitmask(i,2))
hole(i,1) = iand(differences(i,1),ref_closed_shell_bitmask(i,1))
hole(i,2) = iand(differences(i,2),ref_closed_shell_bitmask(i,2))
partcl(i,1) = iand(differences(i,1),key_i(i,1))
partcl(i,2) = iand(differences(i,2),key_i(i,2))
enddo
call bitstring_to_list_ab(hole, occ_hole, n_occ_ab_hole, Nint)
call bitstring_to_list_ab(partcl, occ_partcl, n_occ_ab_partcl, Nint)
hmono_ji = mo_bi_ortho_tc_one_e(p,h)
htwoe_ji = fock_op_2_e_tc_closed_shell(p,h)
hmono_ij = mo_bi_ortho_tc_one_e(h,p)
htwoe_ij = fock_op_2_e_tc_closed_shell(h,p)
! holes :: direct terms
do i0 = 1, n_occ_ab_hole(1)
i = occ_hole(i0,1)
htwoe_ji -= buffer_c_ji(i)
htwoe_ij -= buffer_c_ij(i)
enddo
do i0 = 1, n_occ_ab_hole(2)
i = occ_hole(i0,2)
htwoe_ji -= buffer_c_ji(i)
htwoe_ij -= buffer_c_ij(i)
enddo
! holes :: exchange terms
do i0 = 1, n_occ_ab_hole(spin)
i = occ_hole(i0,spin)
htwoe_ji += buffer_x_ji(i)
htwoe_ij += buffer_x_ij(i)
enddo
! particles :: direct terms
do i0 = 1, n_occ_ab_partcl(1)
i = occ_partcl(i0,1)
htwoe_ji += buffer_c_ji(i)
htwoe_ij += buffer_c_ij(i)
enddo
do i0 = 1, n_occ_ab_partcl(2)
i = occ_partcl(i0,2)
htwoe_ji += buffer_c_ji(i)
htwoe_ij += buffer_c_ij(i)
enddo
! particles :: exchange terms
do i0 = 1, n_occ_ab_partcl(spin)
i = occ_partcl(i0,spin)
htwoe_ji -= buffer_x_ji(i)
htwoe_ij -= buffer_x_ij(i)
enddo
htwoe_ji = htwoe_ji * phase
hmono_ji = hmono_ji * phase
hji = htwoe_ji + hmono_ji
htwoe_ij = htwoe_ij * phase
hmono_ij = hmono_ij * phase
hij = htwoe_ij + hmono_ij
end

3
plugins/local/tc_bi_ortho/tc_hmat.irp.f → plugins/local/slater_tc/tc_hmat.irp.f
View File

@ -22,6 +22,7 @@ BEGIN_PROVIDER [double precision, htilde_matrix_elmt_bi_ortho, (N_det,N_det)]
if(noL_standard) then
PROVIDE noL_0e
print*, "noL_0e =", noL_0e
PROVIDE noL_1e
PROVIDE noL_2e
endif
@ -29,7 +30,9 @@ BEGIN_PROVIDER [double precision, htilde_matrix_elmt_bi_ortho, (N_det,N_det)]
print *, ' PROVIDING htilde_matrix_elmt_bi_ortho ...'
call wall_time(t1)
if(three_body_h_tc)then
call provide_all_three_ints_bi_ortho()
endif
i = 1
j = 1

59
plugins/local/slater_tc_no_opt/.gitignore vendored Normal file
View File

@ -0,0 +1,59 @@
IRPF90_temp/
IRPF90_man/
build.ninja
irpf90.make
ezfio_interface.irp.f
irpf90_entities
tags
Makefile
ao_basis
ao_one_e_ints
ao_two_e_erf_ints
ao_two_e_ints
aux_quantities
becke_numerical_grid
bitmask
cis
cisd
cipsi
davidson
davidson_dressed
davidson_undressed
density_for_dft
determinants
dft_keywords
dft_utils_in_r
dft_utils_one_e
dft_utils_two_body
dressing
dummy
electrons
ezfio_files
fci
generators_cas
generators_full
hartree_fock
iterations
kohn_sham
kohn_sham_rs
mo_basis
mo_guess
mo_one_e_ints
mo_two_e_erf_ints
mo_two_e_ints
mpi
mrpt_utils
nuclei
perturbation
pseudo
psiref_cas
psiref_utils
scf_utils
selectors_cassd
selectors_full
selectors_utils
single_ref_method
slave
tools
utils
zmq

8
plugins/local/slater_tc_no_opt/NEED Normal file
View File

@ -0,0 +1,8 @@
determinants
normal_order_old
bi_ort_ints
bi_ortho_mos
tc_keywords
non_hermit_dav
dav_general_mat
tc_scf

4
plugins/local/slater_tc_no_opt/README.rst Normal file
View File

@ -0,0 +1,4 @@
================
slater_tc_no_opt
================

0
plugins/local/tc_bi_ortho/h_biortho.irp.f → plugins/local/slater_tc_no_opt/h_biortho.irp.f
View File

0
plugins/local/tc_bi_ortho/h_tc_bi_ortho_psi.irp.f → plugins/local/slater_tc_no_opt/h_tc_bi_ortho_psi.irp.f
View File

2
plugins/local/tc_bi_ortho/slater_tc_3e_slow.irp.f → plugins/local/slater_tc_no_opt/slater_tc_3e_slow.irp.f
View File

@ -1,7 +1,7 @@
! ---
subroutine diag_htilde_three_body_ints_bi_ort_slow(Nint, key_i, hthree)
subroutine diag_htc_bi_orth_3e_brute(Nint, key_i, hthree)
BEGIN_DOC
! diagonal element of htilde ONLY FOR THREE-BODY TERMS WITH BI ORTHONORMAL ORBITALS

7
plugins/local/slater_tc_no_opt/slater_tc_no_opt.irp.f Normal file
View File

@ -0,0 +1,7 @@
program slater_tc_no_opt
implicit none
BEGIN_DOC
! TODO : Put the documentation of the program here
END_DOC
print *, 'Hello world'
end

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