| /dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/sirius/ |
| H A D | opt-solvers.F | 18 SUBROUTINE DIISWEIGHTS(METHOD,ENERG,H1AO,SAOUNP, argument
49 DIMENSION H1AO(NNBAST),SAOUNP(NBAST,NBAST)
63 CALL diis_update_bmat(H1AO,SAOUNP,FAOS,DAOS,BMAT,NEVC,
70 CALL diis_update_bmat(H1AO,SAOUNP,FAOS,DAOS,BMAT,NEVC,
76 CALL ediis_update_gvec(nevc,energ,H1AO,DAOS,GVEC,INDEVC)
106 DIMENSION H1AO(*),SAOUNP(*)
125 CALL DAXPY(NNBAST,D1,H1AO,1,WRK(KTMP1),1)
138 CALL DAXPY(NNBAST,D1,H1AO,1,WRK(KTMP1),1)
239 DIMENSION H1AO(*),DAOS(NNBAST,NEVC,2),GVEC(*)
243 GVEC(INDEVC) = DDOT(NNBAST,DAOS(1,INDEVC,1),1,H1AO,1)
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| H A D | sirdiis.F | 306 DIMENSION CMO(*), CMO1(*), GVEC(*), BMAT(*), H1AO(*)
418 CALL SIRH1(H1AO,WRK(KFREE),LFREE)
825 EMY = DDOT(NNBAST,DAOSAV,1,H1AO,1)
845 & H1AO(1+IIBAS(IOPRHF)),1)
1098 CALL DIIS_EVC(SMOAO,DAOSAV(1,1),DAOSAV(1,2),H1AO,
1255 CALL DIISWEIGHTS(METHOD,ENERG,H1AO,SAOUNP,
1460 CALL DAXPY(NNBAST,D1,H1AO,1,FAOSAV(1,INDEVC,1),1)
1470 CALL DCOPY(NNBAST,H1AO,1,FCAO,1)
1680 CALL DAXPY(NNBAST,D1,H1AO,1,DCAO,1)
1881 DIMENSION H1AO(NNBAST)
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| H A D | sirgp.F | 1997 SUBROUTINE SIRH1(H1AO,WRK,LWRK)
2002 DIMENSION H1AO(*), WRK(LWRK)
2022 CALL RDONEL('ONEHAMIL',.TRUE.,H1AO,NNBAST)
2054 CALL DAXPY(NNBAST,EFIELD(IFIELD),WRK(KH1AO),1,H1AO,1)
2063 800 IF (P6FLAG(18)) CALL OUTPKB(H1AO,NBAS,NSYM,1,LUPRI)
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| H A D | koopro4.F | 4963 ALLOCATABLE H1AO(:)
5084 ALLOCATE (H1AO(NNBAST))
5094 CALL SIRH1(H1AO,WRK(KFREE),LFREE)
5175 CALL ADD_SU_SP(WRK(KVSRAO),H1AO)
5205 CALL ADD_SU_SP(WRK(KVSRAO),H1AO)
5218 CALL UTHUB(H1AO,H1MO,CMO,WRK(KFREE),NSYM,NBAS,NORB)
5242 deallocate (H1AO)
5250 SUBROUTINE ADD_SU_SP(VSRAO,H1AO) argument
5258 DIMENSION VSRAO(NBAST,NBAST),H1AO(*)
5287 H1AO(IH1AO+J+(I*(I-1)/2)) =
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| /dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/lucita/ |
| H A D | dalton_interface.F | 329 SUBROUTINE GET_H1AO(LABEL,H1AO,IHSM,NBAS) argument
335 REAL*8 H1AO(*)
358 CALL GET_H1AO_DALTON(LABEL,H1AO,IHSM,WORK(KLSCR),NBAS,NSMOB)
362 CALL GET_H1AO_LUCIA(LABEL,H1AO,LU91)
370 SUBROUTINE GET_H1AO_DALTON(LABEL,H1AO,IHSM,SCR,NBAS,NSM) argument
387 DIMENSION H1AO(*)
471 H1AO(IBINT-1 + (ICORB-1)*NR+IRORB) =
483 CALL PRHONE(H1AO,NBAS,IHSM,NSM,0)
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| /dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/abacus/ |
| H A D | abarhs.F | 1864 * H1,H1AO,FS,WRK,LWRK)
1878 * QS(NASHDI,*), H1AO(*), TD(NORBT,NORBT,*),
1895 CALL RDONEL('ONEHAMIL',.TRUE.,H1AO,NNBAST)
1896 CALL UTHU(H1AO(1),H1(1),CMO(1),WRK(1),NBAST,NORBT)
2143 SUBROUTINE CHKRHS(TD,EMYD,GRDACT,FDC,FSC,H1AO,H1MO,CMO,WRK,LWRK,
2164 * H1AO(NNBAST), H1MO(NNORBT),
2184 CALL RDONEL('ONEHAMIL',.TRUE.,H1AO,NNBAST)
2193 CALL UTHU(H1AO(IIBAS(ISYM)+1),H1MO(IJ+1),
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/lucia/ |
| H A D | lucia5.F | 143 DIMENSION H1AO(*)
157 H1AO(IOFF-1+(JJ-1)*NI + II) = H1AOXX
166 SUBROUTINE GET_H1AO_QDOT(LABEL,H1AO,IHSM,NBAS,IPERMSM)
179 DIMENSION H1AO(*)
214 CALL PRHONE(H1AO,NBASD2,IHSM,NSMOB,0)
216 CALL PRHONE(H1AO(1+LEN),NBASD2,IHSM,NSMOB,0)
7787 SUBROUTINE GET_H1AO(LABEL,H1AO,IHSM,NBAS,IPERMSM) argument
9146 DIMENSION H1AO(*)
9239 H1AO(IBINT-1 + (ICORB-1)*NR+IRORB) =
9242 H1AO(IBINT-1 + (ICORB-1)*NR+IRORB) =
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| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/lucia/ |
| H A D | lucia5.F | 143 DIMENSION H1AO(*)
157 H1AO(IOFF-1+(JJ-1)*NI + II) = H1AOXX
166 SUBROUTINE GET_H1AO_QDOT(LABEL,H1AO,IHSM,NBAS,IPERMSM)
179 DIMENSION H1AO(*)
214 CALL PRHONE(H1AO,NBASD2,IHSM,NSMOB,0)
216 CALL PRHONE(H1AO(1+LEN),NBASD2,IHSM,NSMOB,0)
7787 SUBROUTINE GET_H1AO(LABEL,H1AO,IHSM,NBAS,IPERMSM) argument
9146 DIMENSION H1AO(*)
9239 H1AO(IBINT-1 + (ICORB-1)*NR+IRORB) =
9242 H1AO(IBINT-1 + (ICORB-1)*NR+IRORB) =
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| /dports/math/py-heyoka/heyoka.py-0.16.0/doc/notebooks/ |
| H A D | tides_spokes.ipynb | 281099 "H1AO/D6O4zkBxy5EPwBui6Loo8BS4N2QnOoeX9Ottr/XaBRFlzV9/zfAPSRnRX0R2A58ONS8haqZ\\\n",
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