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Bug fix for ec
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mkrack committed Feb 4, 2020
1 parent cf7cce6 commit 8c6c3a5
Showing 1 changed file with 3 additions and 3 deletions.
6 changes: 3 additions & 3 deletions src/ec_efield_local.F
Original file line number Diff line number Diff line change
Expand Up @@ -170,7 +170,7 @@ SUBROUTINE ec_efield_mo_derivatives(qs_env, ec_env, rpoint, calculate_forces)
TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
TYPE(cell_type), POINTER :: cell
TYPE(cp_para_env_type), POINTER :: para_env
TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: dipmat, matrix_ks, matrix_p
TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: dipmat, matrix_ks
TYPE(dft_control_type), POINTER :: dft_control
TYPE(efield_berry_type), POINTER :: efield
TYPE(gto_basis_set_p_type), DIMENSION(:), POINTER :: basis_set_list
Expand Down Expand Up @@ -306,7 +306,7 @@ SUBROUTINE ec_efield_mo_derivatives(qs_env, ec_env, rpoint, calculate_forces)
NULLIFY (p_block_a)
CALL dbcsr_get_block_p(ec_env%matrix_p(1, 1)%matrix, irow, icol, p_block_a, found)
!deb IF (.NOT. found) CYCLE
IF (SIZE(matrix_p, 1) > 1) THEN
IF (SIZE(ec_env%matrix_p, 1) > 1) THEN
NULLIFY (p_block_b)
CALL dbcsr_get_block_p(ec_env%matrix_p(2, 1)%matrix, irow, icol, p_block_b, found)
!deb CPASSERT(found)
Expand All @@ -326,7 +326,7 @@ SUBROUTINE ec_efield_mo_derivatives(qs_env, ec_env, rpoint, calculate_forces)
ALLOCATE (work(ldab, ldab), pmat(ncoa, ncob))
! Decontract P matrix block
pmat = 0.0_dp
DO i = 1, SIZE(matrix_p, 1)
DO i = 1, SIZE(ec_env%matrix_p, 1)
IF (i == 1) THEN
pblock => p_block_a
ELSE
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