comp-chem/cp2k
1
0
Fork 0
mirror of https://github.com/cp2k/cp2k.git synced 2026-07-28 22:25:32 -04:00
Code Issues Projects Releases Packages Wiki Activity Actions

Fix RSE energy calculation (#2806)

Browse source
This commit is contained in:
Frederick Stein 2023-06-05 12:38:02 +02:00 • committed by GitHub
parent 337eb80bc7
commit ca43cd2fee
No known key found for this signature in database
GPG key ID: 4AEE18F83AFDEB23
2 changed files with 32 additions and 30 deletions
Download patch file Download diff file Expand all files Collapse all files

58
src/rpa_rse.F
View file

@ -106,7 +106,7 @@ CONTAINS
j_global, jjB, n_rep_hf, ncol_local, &
nrow_local, nspins
INTEGER, DIMENSION(:), POINTER :: col_indices, row_indices
LOGICAL :: beta, do_hfx, hfx_treat_lsd_in_core
LOGICAL :: do_hfx, hfx_treat_lsd_in_core
REAL(KIND=dp) :: coeff, corr, rse_corr
REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: diag_diff
TYPE(cp_blacs_env_type), POINTER :: blacs_env
@ -123,7 +123,6 @@ CONTAINS
CALL timeset(routineN, handle)
nspins = dft_control%nspins
beta = (nspins == 2)
! Pick the diagonal terms
CALL cp_fm_get_info(matrix=mo_coeff(1), &
@ -206,9 +205,9 @@ CONTAINS
! Obtain density matrix like quantity
coeff = 1.0_dp
IF (beta) coeff = 0.5_dp
IF (nspins == 1) coeff = 2.0_dp
DO ispin = 1, nspins
CALL parallel_gemm(transa='N', transb='T', m=dimen, n=dimen, k=dimen, alpha=coeff, &
CALL parallel_gemm(transa='N', transb='T', m=dimen, n=dimen, k=homo(ispin), alpha=coeff, &
matrix_a=mo_coeff(ispin), matrix_b=mo_coeff(ispin), &
beta=0.0_dp, matrix_c=fm_P_mu_nu(ispin))
END DO
@ -262,12 +261,14 @@ CONTAINS
CALL para_env%sum(rse_corr)
rse_corr = rse_corr/nspins
IF (nspins == 1) rse_corr = rse_corr*2.0_dp
mp2_env%ri_rpa%rse_corr_diag = rse_corr
CALL non_diag_rse(fm_X_mo, eigenval, dimen, homo, para_env, blacs_env, rse_corr)
IF (nspins == 1) rse_corr = rse_corr*2.0_dp
mp2_env%ri_rpa%rse_corr = rse_corr
! Release staff
@ -441,33 +442,35 @@ CONTAINS
CALL qs_vxc_create(ks_env=ks_env, rho_struct=rho, xc_section=xc_section, &
vxc_rho=v_rspace, vxc_tau=tau_rspace, exc=exc)
CALL compute_matrix_vxc(qs_env=qs_env, v_rspace=v_rspace, matrix_vxc=matrix_vxc)
IF (ASSOCIATED(v_rspace)) THEN
CALL compute_matrix_vxc(qs_env=qs_env, v_rspace=v_rspace, matrix_vxc=matrix_vxc)
DO i = 1, SIZE(v_rspace)
CALL pw_release(v_rspace(i))
END DO
DEALLOCATE (v_rspace)
DO i = 1, SIZE(v_rspace)
CALL pw_release(v_rspace(i))
END DO
DEALLOCATE (v_rspace)
DO i = 1, SIZE(matrix_vxc)
CALL cp_fm_set_all(fm_XC_ao, 0.0_dp)
CALL copy_dbcsr_to_fm(matrix=matrix_vxc(i)%matrix, fm=fm_XC_ao)
CALL cp_fm_set_all(fm_XC_mo(i), 0.0_dp)
DO i = 1, SIZE(matrix_vxc)
CALL cp_fm_set_all(fm_XC_ao, 0.0_dp)
CALL copy_dbcsr_to_fm(matrix=matrix_vxc(i)%matrix, fm=fm_XC_ao)
CALL cp_fm_set_all(fm_XC_mo(i), 0.0_dp)
! First index
CALL parallel_gemm('T', 'N', dimen, dimen, dimen, 1.0_dp, &
mo_coeff(i), fm_XC_ao, 0.0_dp, fm_XC_ao_mo)
! First index
CALL parallel_gemm('T', 'N', dimen, dimen, dimen, 1.0_dp, &
mo_coeff(i), fm_XC_ao, 0.0_dp, fm_XC_ao_mo)
! Second index
CALL parallel_gemm('N', 'N', dimen, dimen, dimen, 1.0_dp, &
fm_XC_ao_mo, mo_coeff(i), 1.0_dp, fm_XC_mo(i))
! Second index
CALL parallel_gemm('N', 'N', dimen, dimen, dimen, 1.0_dp, &
fm_XC_ao_mo, mo_coeff(i), 1.0_dp, fm_XC_mo(i))
END DO
END DO
DO i = 1, SIZE(matrix_vxc)
CALL dbcsr_release(matrix_vxc(i)%matrix)
DEALLOCATE (matrix_vxc(i)%matrix)
END DO
DEALLOCATE (matrix_vxc)
DO i = 1, SIZE(matrix_vxc)
CALL dbcsr_release(matrix_vxc(i)%matrix)
DEALLOCATE (matrix_vxc(i)%matrix)
END DO
DEALLOCATE (matrix_vxc)
END IF
CALL timestop(handle)
@ -591,7 +594,7 @@ CONTAINS
s_firstrow=1, s_firstcol=homo(ispin) + 1, &
t_firstrow=1, t_firstcol=1)
CALL parallel_gemm(transa='N', transb='N', m=homo(ispin), n=virtual, k=homo(ispin), alpha=1.0_dp, &
CALL parallel_gemm(transa='T', transb='N', m=homo(ispin), n=virtual, k=homo(ispin), alpha=1.0_dp, &
matrix_a=fm_O, matrix_b=fm_F_ov, beta=0.0_dp, matrix_c=fm_tmp)
CALL parallel_gemm(transa='N', transb='N', m=homo(ispin), n=virtual, k=virtual, alpha=1.0_dp, &
@ -634,7 +637,6 @@ CONTAINS
END DO
CALL para_env%sum(rse_corr)
rse_corr = rse_corr/nspins
CALL timestop(handle)

4
tests/QS/regtest-ri-rpa-rse/TEST_FILES
View file

@ -1,3 +1,3 @@
RI_RPA_RSE_H2_minus.inp 11 1e-09 -1.006685757775050
Cubic_RPA_RSE_H2.inp 11 1e-09 -1.174785704119884
RI_RPA_RSE_H2_minus.inp 11 1e-09 -0.985759720085668
Cubic_RPA_RSE_H2.inp 11 1e-09 -1.169521790614493
#EOF